Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102215/Gau-20523.inp" -scrdir="/home/scan-user-1/run/102215/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20541. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293377.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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; 1/14=-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; 1/14=-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; ------------ S(CH3)3+ opt ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.9854 1.85689 -1.20025 H -1.34365 1.35361 -2.0739 H -1.34047 2.86626 -1.19928 H 0.0846 1.8552 -1.20122 C -0.98321 1.85534 1.20025 H -1.33667 2.86527 1.20025 H -1.34148 1.35207 2.0739 H 0.08679 1.85194 1.20025 C -0.98762 -0.22277 -0.00134 H -1.34409 -0.7271 0.87244 H -1.3461 -0.72612 -0.87487 H 0.08238 -0.22448 -0.00258 S -1.47541 1.16393 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.9989 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 179.9989 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 59.9989 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -60.0011 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 59.8889 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 179.8889 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 179.8889 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -60.1111 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -60.1111 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 59.8889 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 179.9855 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 59.9855 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -60.0145 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 179.9855 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 59.9855 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -60.0145 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985401 1.856893 -1.200250 2 1 0 -1.343655 1.353613 -2.073900 3 1 0 -1.340474 2.866260 -1.199282 4 1 0 0.084597 1.855203 -1.201219 5 6 0 -0.983208 1.855339 1.200249 6 1 0 -1.336667 2.865274 1.200248 7 1 0 -1.341476 1.352073 2.073901 8 1 0 0.086786 1.851938 1.200248 9 6 0 -0.987622 -0.222774 -0.001343 10 1 0 -1.344086 -0.727099 0.872436 11 1 0 -1.346100 -0.726115 -0.874865 12 1 0 0.082376 -0.224481 -0.002577 13 16 0 -1.475410 1.163934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 3.331922 2.628184 2.628166 0.000000 6 H 2.627282 3.606274 2.399533 2.967706 1.070000 7 H 3.331921 4.147802 3.606451 3.607386 1.070000 8 H 2.629068 3.607566 2.970465 2.401470 1.070000 9 C 2.400500 2.628165 3.331921 2.628183 2.400500 10 H 3.331921 3.606974 4.147802 3.606864 2.628057 11 H 2.628290 2.400617 3.606999 2.969277 3.331921 12 H 2.628057 2.968893 3.606839 2.400382 2.628291 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.331920 2.629067 2.627281 0.000000 10 H 3.607306 2.401350 2.967539 1.070000 0.000000 11 H 4.147802 3.607508 3.606330 1.070000 1.747303 12 H 3.606529 2.970629 2.399651 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158539 -0.693739 -1.199658 2 1 0 0.197312 -0.189889 -2.073960 3 1 0 0.198145 -1.702539 -1.199343 4 1 0 -1.228538 -0.693757 -1.198670 5 6 0 -0.156343 -0.692189 1.200841 6 1 0 0.198725 -1.701558 1.200190 7 1 0 0.202718 -0.188353 2.073838 8 1 0 -1.226340 -0.690496 1.202797 9 6 0 -0.157443 1.385929 -0.000751 10 1 0 0.199813 1.890822 0.872376 11 1 0 0.198632 1.889841 -0.874926 12 1 0 -1.227443 1.385928 -0.000028 13 16 0 0.332558 0.000000 -0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4603658 8.4603606 4.9948694 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 218.1826467775 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= 1.59D-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) = -517.448607608 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.9994 ********************************************************************** 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 -- -89.13241 -10.39689 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75176 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09720 -0.08664 -0.08656 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01618 0.01635 Alpha virt. eigenvalues -- 0.02395 0.04259 0.14059 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20358 0.26478 0.26479 0.41061 0.42344 Alpha virt. eigenvalues -- 0.42348 0.49402 0.49410 0.49419 0.53955 Alpha virt. eigenvalues -- 0.53960 0.59974 0.64451 0.64796 0.64797 Alpha virt. eigenvalues -- 0.65607 0.69277 0.75201 0.75203 0.77392 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02547 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23862 1.23874 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45635 1.45644 1.57584 1.80835 1.80841 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87980 1.87986 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25054 2.25065 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31573 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71414 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30713 3.83203 Alpha virt. eigenvalues -- 4.31902 4.31904 4.32403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225450 0.401123 0.401117 0.349277 -0.053915 0.000720 2 H 0.401123 0.450708 -0.003226 -0.022780 0.007531 0.000325 3 H 0.401117 -0.003226 0.450691 -0.022778 0.000703 0.004604 4 H 0.349277 -0.022780 -0.022778 0.547563 -0.018827 -0.002354 5 C -0.053915 0.007531 0.000703 -0.018827 5.225465 0.401100 6 H 0.000720 0.000325 0.004604 -0.002354 0.401100 0.450715 7 H 0.007530 -0.000161 0.000324 -0.000373 0.401127 -0.003227 8 H -0.018831 -0.000373 -0.002343 0.016273 0.349288 -0.022748 9 C -0.053908 0.000728 0.007529 -0.018849 -0.053901 0.007530 10 H 0.007531 0.000324 -0.000161 -0.000372 0.000732 0.000323 11 H 0.000710 0.004599 0.000324 -0.002350 0.007529 -0.000161 12 H -0.018843 -0.002353 -0.000372 0.016302 -0.018859 -0.000371 13 S 0.234709 -0.059175 -0.059146 -0.021566 0.234691 -0.059145 7 8 9 10 11 12 1 C 0.007530 -0.018831 -0.053908 0.007531 0.000710 -0.018843 2 H -0.000161 -0.000373 0.000728 0.000324 0.004599 -0.002353 3 H 0.000324 -0.002343 0.007529 -0.000161 0.000324 -0.000372 4 H -0.000373 0.016273 -0.018849 -0.000372 -0.002350 0.016302 5 C 0.401127 0.349288 -0.053901 0.000732 0.007529 -0.018859 6 H -0.003227 -0.022748 0.007530 0.000323 -0.000161 -0.000371 7 H 0.450680 -0.022807 0.000715 0.004596 0.000323 -0.002347 8 H -0.022807 0.547536 -0.018855 -0.002360 -0.000371 0.016321 9 C 0.000715 -0.018855 5.225479 0.401105 0.401103 0.349303 10 H 0.004596 -0.002360 0.401105 0.450706 -0.003229 -0.022773 11 H 0.000323 -0.000371 0.401103 -0.003229 0.450686 -0.022778 12 H -0.002347 0.016321 0.349303 -0.022773 -0.022778 0.547497 13 S -0.059161 -0.021571 0.234673 -0.059153 -0.059129 -0.021581 13 1 C 0.234709 2 H -0.059175 3 H -0.059146 4 H -0.021566 5 C 0.234691 6 H -0.059145 7 H -0.059161 8 H -0.021571 9 C 0.234673 10 H -0.059153 11 H -0.059129 12 H -0.021581 13 S 15.146512 Mulliken charges: 1 1 C -0.482669 2 H 0.222730 3 H 0.222733 4 H 0.180836 5 C -0.482663 6 H 0.222689 7 H 0.222780 8 H 0.180843 9 C -0.482652 10 H 0.222731 11 H 0.222746 12 H 0.180854 13 S 0.569043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143629 5 C 0.143649 9 C 0.143679 13 S 0.569043 Electronic spatial extent (au): = 319.7860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7373 Y= -0.0001 Z= 0.0006 Tot= 0.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0642 YY= -23.4186 ZZ= -23.4202 XY= 0.0006 XZ= 0.0073 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0965 YY= 2.5491 ZZ= 2.5474 XY= 0.0006 XZ= 0.0073 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3543 YYY= 0.2992 ZZZ= -0.0065 XYY= 2.3426 XXY= 0.0037 XXZ= 0.0099 XZZ= 2.3480 YZZ= -0.3041 YYZ= -0.0042 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4403 YYYY= -149.5621 ZZZZ= -149.5816 XXXY= -0.0018 XXXZ= -0.0501 YYYX= -1.3764 YYYZ= 0.0012 ZZZX= -0.0244 ZZZY= -0.0080 XXYY= -38.7742 XXZZ= -38.7632 YYZZ= -49.8636 XXYZ= 0.0049 YYXZ= -0.0125 ZZXY= 1.3850 N-N= 2.181826467775D+02 E-N=-1.648896529195D+03 KE= 5.177449124586D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.094630331 0.123109296 -0.213279659 2 1 -0.003134653 -0.000670146 -0.018650121 3 1 -0.003102385 0.016501382 -0.008718625 4 1 0.025706384 0.007286955 -0.012698010 5 6 0.095004917 0.122813539 0.213274773 6 1 -0.003078359 0.016494893 0.008734817 7 1 -0.003109425 -0.000683533 0.018658112 8 1 0.025729069 0.007258180 0.012664185 9 6 0.094196731 -0.246417007 -0.000243935 10 1 -0.003131244 -0.015806731 0.009916087 11 1 -0.003154539 -0.015796430 -0.009923715 12 1 0.025687930 -0.014671209 -0.000033252 13 16 -0.342244758 0.000580811 0.000299344 ------------------------------------------------------------------- Cartesian Forces: Max 0.342244758 RMS 0.092083293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313822612 RMS 0.076898842 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 --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69620714D-01 EMin= 4.73556869D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08802915 RMS(Int)= 0.00021630 Iteration 2 RMS(Cart)= 0.00014408 RMS(Int)= 0.00008617 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R2 2.02201 0.01659 0.00000 0.01559 0.01559 2.03759 R3 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R4 2.77790 0.31382 0.00000 0.16534 0.16534 2.94323 R5 2.02201 0.01659 0.00000 0.01559 0.01559 2.03759 R6 2.02201 0.01660 0.00000 0.01560 0.01560 2.03760 R7 2.02201 0.02571 0.00000 0.02416 0.02416 2.04616 R8 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R9 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R10 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R11 2.02201 0.02571 0.00000 0.02416 0.02416 2.04617 R12 2.77790 0.31380 0.00000 0.16532 0.16532 2.94322 A1 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A2 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A3 1.91063 0.00705 0.00000 0.00972 0.00962 1.92025 A4 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A5 1.91063 0.00705 0.00000 0.00972 0.00961 1.92025 A6 1.91063 0.01859 0.00000 0.02644 0.02626 1.93690 A7 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A8 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89534 A9 1.91063 0.00704 0.00000 0.00971 0.00960 1.92024 A10 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A11 1.91063 0.00706 0.00000 0.00974 0.00963 1.92026 A12 1.91063 0.01858 0.00000 0.02643 0.02626 1.93689 A13 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A14 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A15 1.91063 0.00704 0.00000 0.00972 0.00961 1.92024 A16 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A17 1.91063 0.00705 0.00000 0.00972 0.00962 1.92025 A18 1.91063 0.01857 0.00000 0.02642 0.02624 1.93688 A19 1.91063 -0.00136 0.00000 -0.00244 -0.00245 1.90819 A20 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A21 1.91063 -0.00138 0.00000 -0.00246 -0.00247 1.90816 D1 3.14157 0.00052 0.00000 0.00061 0.00067 -3.14094 D2 1.04718 0.00388 0.00000 0.00662 0.00668 1.05385 D3 -1.04722 -0.00388 0.00000 -0.00663 -0.00668 -1.05390 D4 3.14157 -0.00052 0.00000 -0.00062 -0.00068 3.14090 D5 1.04718 -0.00168 0.00000 -0.00300 -0.00300 1.04418 D6 -1.04722 0.00168 0.00000 0.00300 0.00300 -1.04422 D7 1.04526 0.00389 0.00000 0.00665 0.00670 1.05196 D8 3.13965 0.00054 0.00000 0.00064 0.00070 3.14036 D9 3.13965 -0.00051 0.00000 -0.00059 -0.00065 3.13900 D10 -1.04914 -0.00387 0.00000 -0.00659 -0.00665 -1.05578 D11 -1.04914 0.00170 0.00000 0.00304 0.00304 -1.04610 D12 1.04526 -0.00166 0.00000 -0.00296 -0.00296 1.04230 D13 3.14134 0.00053 0.00000 0.00062 0.00068 -3.14117 D14 1.04694 0.00387 0.00000 0.00661 0.00667 1.05361 D15 -1.04745 -0.00388 0.00000 -0.00661 -0.00667 -1.05412 D16 3.14134 -0.00053 0.00000 -0.00062 -0.00068 3.14066 D17 1.04694 -0.00167 0.00000 -0.00299 -0.00299 1.04395 D18 -1.04745 0.00168 0.00000 0.00300 0.00300 -1.04445 Item Value Threshold Converged? Maximum Force 0.313823 0.000450 NO RMS Force 0.076899 0.000300 NO Maximum Displacement 0.202165 0.001800 NO RMS Displacement 0.087994 0.001200 NO Predicted change in Energy=-1.257624D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985934 1.897542 -1.270557 2 1 0 -1.343803 1.399911 -2.157640 3 1 0 -1.340609 2.915733 -1.281187 4 1 0 0.096541 1.908728 -1.293853 5 6 0 -0.983618 1.895884 1.270611 6 1 0 -1.336678 2.914625 1.282217 7 1 0 -1.341457 1.398248 2.157706 8 1 0 0.098894 1.905354 1.292912 9 6 0 -0.988297 -0.303975 -0.001395 10 1 0 -1.344399 -0.822751 0.874211 11 1 0 -1.346406 -0.821771 -0.876762 12 1 0 0.094139 -0.331462 -0.002648 13 16 0 -1.508713 1.163992 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078251 0.000000 3 H 1.078249 1.750971 0.000000 4 H 1.082783 1.754883 1.754885 0.000000 5 C 2.541169 3.482618 2.771138 2.782693 0.000000 6 H 2.770223 3.758594 2.563408 3.114816 1.078248 7 H 3.482625 4.315348 3.758823 3.773816 1.078253 8 H 2.783574 3.774011 3.117534 2.586768 1.082783 9 C 2.541152 2.771102 3.482601 2.782692 2.541142 10 H 3.482603 3.759302 4.315324 3.773299 2.770970 11 H 2.771224 2.564474 3.759326 3.116358 3.482596 12 H 2.782555 3.115978 3.773254 2.585666 2.782772 13 S 1.557492 2.176783 2.176780 2.192168 1.557489 6 7 8 9 10 6 H 0.000000 7 H 1.750972 0.000000 8 H 1.754881 1.754890 0.000000 9 C 3.482587 2.772004 2.781789 0.000000 10 H 3.759588 2.565191 3.114637 1.078250 0.000000 11 H 4.315315 3.759855 3.772743 1.078250 1.750975 12 H 3.772956 3.117686 2.584927 1.082785 1.754889 13 S 2.176769 2.176793 2.192161 1.557486 2.176773 11 12 13 11 H 0.000000 12 H 1.754892 0.000000 13 S 2.176778 2.192151 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384043 -0.486754 0.168710 2 1 0 -2.163972 0.167013 -0.187553 3 1 0 -1.583060 -1.484786 -0.187582 4 1 0 -1.408354 -0.495319 1.251186 5 6 0 1.113572 -0.955222 0.168709 6 1 0 0.936307 -1.957910 -0.185990 7 1 0 2.077200 -0.629657 -0.189144 8 1 0 1.134387 -0.970537 1.251183 9 6 0 0.270475 1.441983 0.168707 10 1 0 1.226724 1.790444 -0.187365 11 1 0 -0.494210 2.113400 -0.187775 12 1 0 0.274980 1.467345 1.251186 13 16 0 -0.000002 -0.000003 -0.354056 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6287325 7.6285762 4.4837584 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 207.9441094269 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= 2.37D-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= 0.704371 -0.065658 -0.703727 0.065718 Ang= -90.44 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) = -517.573750147 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065814787 0.069551143 -0.120544861 2 1 -0.003757837 -0.001670010 -0.010308882 3 1 -0.003734375 0.009778605 -0.003691371 4 1 0.012862811 0.004202240 -0.007326601 5 6 0.066023808 0.069377510 0.120537775 6 1 -0.003721861 0.009780409 0.003704083 7 1 -0.003744824 -0.001674353 0.010309488 8 1 0.012877892 0.004205590 0.007309547 9 6 0.065563913 -0.139290016 -0.000146848 10 1 -0.003751410 -0.008090545 0.006613172 11 1 -0.003767492 -0.008079847 -0.006613045 12 1 0.012852841 -0.008480087 -0.000011070 13 16 -0.213518252 0.000389362 0.000168612 ------------------------------------------------------------------- Cartesian Forces: Max 0.213518252 RMS 0.055039001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178210090 RMS 0.043669665 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= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11625158 RMS(Int)= 0.03176794 Iteration 2 RMS(Cart)= 0.05994532 RMS(Int)= 0.00048140 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00048127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R2 2.03759 0.01050 0.03118 0.00000 0.03118 2.06877 R3 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R4 2.94323 0.17818 0.33067 0.00000 0.33067 3.27390 R5 2.03759 0.01050 0.03117 0.00000 0.03117 2.06876 R6 2.03760 0.01050 0.03119 0.00000 0.03119 2.06880 R7 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R8 2.94323 0.17820 0.33066 0.00000 0.33066 3.27389 R9 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R10 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R11 2.04617 0.01307 0.04832 0.00000 0.04832 2.09449 R12 2.94322 0.17821 0.33065 0.00000 0.33065 3.27387 A1 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A2 1.89533 -0.00490 -0.03060 0.00000 -0.03154 1.86380 A3 1.92025 0.00113 0.01924 0.00000 0.01864 1.93889 A4 1.89534 -0.00489 -0.03059 0.00000 -0.03153 1.86381 A5 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A6 1.93690 0.01160 0.05252 0.00000 0.05150 1.98840 A7 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A8 1.89534 -0.00491 -0.03060 0.00000 -0.03153 1.86380 A9 1.92024 0.00113 0.01921 0.00000 0.01861 1.93885 A10 1.89534 -0.00490 -0.03058 0.00000 -0.03152 1.86382 A11 1.92026 0.00113 0.01926 0.00000 0.01866 1.93893 A12 1.93689 0.01161 0.05251 0.00000 0.05149 1.98838 A13 1.89498 -0.00455 -0.03131 0.00000 -0.03143 1.86355 A14 1.89534 -0.00491 -0.03058 0.00000 -0.03152 1.86382 A15 1.92024 0.00113 0.01922 0.00000 0.01863 1.93887 A16 1.89535 -0.00490 -0.03057 0.00000 -0.03151 1.86384 A17 1.92025 0.00113 0.01924 0.00000 0.01864 1.93889 A18 1.93688 0.01162 0.05249 0.00000 0.05146 1.98834 A19 1.90819 -0.00226 -0.00489 0.00000 -0.00496 1.90323 A20 1.90817 -0.00227 -0.00492 0.00000 -0.00499 1.90318 A21 1.90816 -0.00227 -0.00494 0.00000 -0.00501 1.90316 D1 -3.14094 -0.00065 0.00134 0.00000 0.00167 -3.13928 D2 1.05385 0.00485 0.01335 0.00000 0.01366 1.06751 D3 -1.05390 -0.00485 -0.01336 0.00000 -0.01367 -1.06756 D4 3.14090 0.00065 -0.00135 0.00000 -0.00168 3.13922 D5 1.04418 -0.00275 -0.00600 0.00000 -0.00600 1.03818 D6 -1.04422 0.00275 0.00600 0.00000 0.00599 -1.03822 D7 1.05196 0.00486 0.01340 0.00000 0.01371 1.06567 D8 3.14036 -0.00064 0.00141 0.00000 0.00173 -3.14110 D9 3.13900 0.00066 -0.00130 0.00000 -0.00162 3.13738 D10 -1.05578 -0.00484 -0.01330 0.00000 -0.01360 -1.06939 D11 -1.04610 0.00277 0.00608 0.00000 0.00607 -1.04003 D12 1.04230 -0.00273 -0.00592 0.00000 -0.00591 1.03639 D13 -3.14117 -0.00065 0.00136 0.00000 0.00168 -3.13949 D14 1.05361 0.00485 0.01334 0.00000 0.01364 1.06725 D15 -1.05412 -0.00484 -0.01334 0.00000 -0.01364 -1.06776 D16 3.14066 0.00065 -0.00136 0.00000 -0.00168 3.13898 D17 1.04395 -0.00274 -0.00598 0.00000 -0.00597 1.03798 D18 -1.04445 0.00275 0.00600 0.00000 0.00599 -1.03846 Item Value Threshold Converged? Maximum Force 0.178210 0.000450 NO RMS Force 0.043670 0.000300 NO Maximum Displacement 0.404570 0.001800 NO RMS Displacement 0.175618 0.001200 NO Predicted change in Energy=-4.357905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986443 1.978603 -1.410761 2 1 0 -1.343629 1.492555 -2.324358 3 1 0 -1.340410 3.013990 -1.444662 4 1 0 0.119163 2.015845 -1.479234 5 6 0 -0.983881 1.976734 1.410924 6 1 0 -1.336232 3.012636 1.445821 7 1 0 -1.340948 1.490645 2.324554 8 1 0 0.121845 2.012255 1.478354 9 6 0 -0.989091 -0.465900 -0.001500 10 1 0 -1.344554 -1.013417 0.877336 11 1 0 -1.346547 -1.012447 -0.880127 12 1 0 0.116398 -0.545552 -0.002787 13 16 0 -1.576009 1.164110 0.000084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094753 0.000000 3 H 1.094746 1.757453 0.000000 4 H 1.108350 1.768566 1.768571 0.000000 5 C 2.821687 3.783673 3.058984 3.093744 0.000000 6 H 3.058044 4.065089 2.890486 3.415803 1.094743 7 H 3.783696 4.648913 4.065411 4.108109 1.094760 8 H 3.094579 4.108323 3.418433 2.957591 1.108349 9 C 2.821634 3.058908 3.783619 3.093700 2.821600 10 H 3.783624 4.065801 4.648838 4.107592 3.058725 11 H 3.059023 2.891513 4.065824 3.417277 3.783602 12 H 3.093542 3.416906 4.107509 2.956460 3.093722 13 S 1.732475 2.359005 2.358994 2.405710 1.732467 6 7 8 9 10 6 H 0.000000 7 H 1.757456 0.000000 8 H 1.768561 1.768585 0.000000 9 C 3.783577 3.059803 3.092797 0.000000 10 H 4.065998 2.892192 3.415587 1.094751 0.000000 11 H 4.648809 4.066384 4.106997 1.094749 1.757465 12 H 4.107225 3.418548 2.955703 1.108356 1.768586 13 S 2.358960 2.359034 2.405688 1.732457 2.358975 11 12 13 11 H 0.000000 12 H 1.768594 0.000000 13 S 2.358988 2.405658 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539426 -0.533012 0.191848 2 1 0 -2.344402 0.118190 -0.163726 3 1 0 -1.769395 -1.542534 -0.163748 4 1 0 -1.613071 -0.558516 1.297455 5 6 0 1.231346 -1.066620 0.191844 6 1 0 1.068828 -2.089705 -0.162199 7 1 0 2.220405 -0.762108 -0.165274 8 1 0 1.291462 -1.116223 1.297450 9 6 0 0.308095 1.599658 0.191838 10 1 0 1.274650 1.971080 -0.163546 11 1 0 -0.451066 2.303625 -0.163941 12 1 0 0.322597 1.676175 1.297454 13 16 0 -0.000006 -0.000009 -0.397694 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2890770 6.2887030 3.6709715 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 190.3423165570 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= 4.59D-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= 0.999997 -0.000001 0.000000 0.002425 Ang= -0.28 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) = -517.667843327 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037057603 0.019355087 -0.033620668 2 1 -0.004336140 -0.003761927 0.004873804 3 1 -0.004333131 -0.002329865 0.005696660 4 1 -0.007255228 -0.002156691 0.003754665 5 6 0.037112706 0.019293922 0.033598551 6 1 -0.004342911 -0.002315207 -0.005688919 7 1 -0.004344499 -0.003753438 -0.004878943 8 1 -0.007258523 -0.002135982 -0.003748800 9 6 0.036982787 -0.038868215 -0.000056640 10 1 -0.004321667 0.006103618 0.000832875 11 1 -0.004324197 0.006105101 -0.000817185 12 1 -0.007245925 0.004331292 0.000012969 13 16 -0.063390875 0.000132305 0.000041632 ------------------------------------------------------------------- Cartesian Forces: Max 0.063390875 RMS 0.018402570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028154959 RMS 0.008456060 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09234 0.09497 0.09497 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17535 Eigenvalues --- 0.17536 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37945 Eigenvalues --- 0.45184 0.87536 0.87536 RFO step: Lambda=-1.27861805D-02 EMin= 4.73556869D-02 Quartic linear search produced a step of 0.27196. Iteration 1 RMS(Cart)= 0.02834484 RMS(Int)= 0.00292958 Iteration 2 RMS(Cart)= 0.00398492 RMS(Int)= 0.00126468 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00126467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R2 2.06877 -0.00098 0.00848 -0.00468 0.00380 2.07257 R3 2.09448 -0.00754 0.01314 -0.02489 -0.01175 2.08273 R4 3.27390 0.02812 0.08993 0.02340 0.11334 3.38724 R5 2.06876 -0.00097 0.00848 -0.00467 0.00381 2.07257 R6 2.06880 -0.00099 0.00848 -0.00471 0.00378 2.07257 R7 2.09448 -0.00754 0.01314 -0.02487 -0.01173 2.08274 R8 3.27389 0.02814 0.08993 0.02342 0.11335 3.38723 R9 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R10 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R11 2.09449 -0.00754 0.01314 -0.02487 -0.01173 2.08276 R12 3.27387 0.02815 0.08992 0.02344 0.11336 3.38723 A1 1.86353 0.00639 -0.00855 0.03595 0.02527 1.88880 A2 1.86380 0.00635 -0.00858 0.04647 0.03782 1.90161 A3 1.93889 -0.00827 0.00507 -0.05766 -0.05359 1.88530 A4 1.86381 0.00635 -0.00857 0.04647 0.03781 1.90162 A5 1.93888 -0.00827 0.00507 -0.05763 -0.05356 1.88532 A6 1.98840 -0.00106 0.01401 -0.00388 0.01005 1.99844 A7 1.86353 0.00639 -0.00855 0.03595 0.02527 1.88880 A8 1.86380 0.00634 -0.00858 0.04644 0.03779 1.90159 A9 1.93885 -0.00826 0.00506 -0.05757 -0.05351 1.88534 A10 1.86382 0.00635 -0.00857 0.04647 0.03782 1.90164 A11 1.93893 -0.00828 0.00508 -0.05770 -0.05362 1.88530 A12 1.98838 -0.00106 0.01400 -0.00388 0.01005 1.99842 A13 1.86355 0.00639 -0.00855 0.03594 0.02527 1.88881 A14 1.86382 0.00634 -0.00857 0.04642 0.03777 1.90159 A15 1.93887 -0.00826 0.00507 -0.05761 -0.05354 1.88533 A16 1.86384 0.00634 -0.00857 0.04643 0.03778 1.90162 A17 1.93889 -0.00827 0.00507 -0.05761 -0.05354 1.88535 A18 1.98834 -0.00105 0.01400 -0.00386 0.01006 1.99840 A19 1.90323 -0.00321 -0.00135 -0.04601 -0.05124 1.85199 A20 1.90318 -0.00322 -0.00136 -0.04602 -0.05126 1.85192 A21 1.90316 -0.00322 -0.00136 -0.04606 -0.05130 1.85186 D1 -3.13928 -0.00246 0.00045 -0.03984 -0.03961 3.10430 D2 1.06751 0.00520 0.00371 0.06976 0.07195 1.13946 D3 -1.06756 -0.00520 -0.00372 -0.06979 -0.07198 -1.13955 D4 3.13922 0.00246 -0.00046 0.03981 0.03958 -3.10439 D5 1.03818 -0.00383 -0.00163 -0.05481 -0.05579 0.98239 D6 -1.03822 0.00383 0.00163 0.05479 0.05577 -0.98245 D7 1.06567 0.00521 0.00373 0.06985 0.07206 1.13772 D8 -3.14110 -0.00245 0.00047 -0.03972 -0.03948 3.10261 D9 3.13738 0.00246 -0.00044 0.03991 0.03969 -3.10611 D10 -1.06939 -0.00520 -0.00370 -0.06966 -0.07184 -1.14123 D11 -1.04003 0.00383 0.00165 0.05485 0.05585 -0.98417 D12 1.03639 -0.00383 -0.00161 -0.05472 -0.05568 0.98071 D13 -3.13949 -0.00245 0.00046 -0.03982 -0.03958 3.10411 D14 1.06725 0.00520 0.00371 0.06974 0.07193 1.13918 D15 -1.06776 -0.00520 -0.00371 -0.06974 -0.07193 -1.13969 D16 3.13898 0.00246 -0.00046 0.03982 0.03959 -3.10462 D17 1.03798 -0.00383 -0.00162 -0.05477 -0.05575 0.98224 D18 -1.03846 0.00383 0.00163 0.05479 0.05577 -0.98269 Item Value Threshold Converged? Maximum Force 0.028155 0.000450 NO RMS Force 0.008456 0.000300 NO Maximum Displacement 0.158801 0.001800 NO RMS Displacement 0.028724 0.001200 NO Predicted change in Energy=-7.217348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969561 1.991128 -1.432489 2 1 0 -1.344494 1.484523 -2.330072 3 1 0 -1.341221 3.022961 -1.440601 4 1 0 0.132000 2.007126 -1.464229 5 6 0 -0.966970 1.989201 1.432628 6 1 0 -1.337102 3.021577 1.441783 7 1 0 -1.341756 1.482562 2.330253 8 1 0 0.134651 2.003597 1.463273 9 6 0 -0.972281 -0.490968 -0.001524 10 1 0 -1.345414 -1.014330 0.887150 11 1 0 -1.347387 -1.013384 -0.889921 12 1 0 0.129238 -0.528215 -0.002748 13 16 0 -1.660042 1.164279 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096759 0.000000 3 H 1.096757 1.777065 0.000000 4 H 1.102134 1.789646 1.789653 0.000000 5 C 2.865119 3.815120 3.076389 3.098361 0.000000 6 H 3.075443 4.073018 2.882387 3.410612 1.096759 7 H 3.815154 4.660327 4.073349 4.104293 1.096758 8 H 3.099174 4.104483 3.413178 2.927505 1.102141 9 C 2.865043 3.076239 3.815070 3.098293 2.864971 10 H 3.815072 4.073670 4.660275 4.103771 3.076031 11 H 3.076399 2.883329 4.073741 3.412023 3.815033 12 H 3.098162 3.411662 4.103720 2.926412 3.098284 13 S 1.792449 2.373188 2.373201 2.462963 1.792447 6 7 8 9 10 6 H 0.000000 7 H 1.777068 0.000000 8 H 1.789637 1.789668 0.000000 9 C 3.814997 3.077095 3.097383 0.000000 10 H 4.073847 2.883926 3.410337 1.096757 0.000000 11 H 4.660242 4.074224 4.103186 1.096756 1.777072 12 H 4.103394 3.413201 2.925631 1.102149 1.789644 13 S 2.373221 2.373190 2.462952 1.792446 2.373207 11 12 13 11 H 0.000000 12 H 1.789661 0.000000 13 S 2.373222 2.462939 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595214 -0.437642 0.232160 2 1 0 -2.335104 0.280752 -0.141140 3 1 0 -1.864985 -1.433001 -0.141149 4 1 0 -1.629452 -0.447031 1.333723 5 6 0 1.176675 -1.162581 0.232142 6 1 0 0.923469 -2.162848 -0.139656 7 1 0 2.173281 -0.899547 -0.142648 8 1 0 1.203188 -1.186246 1.333710 9 6 0 0.418583 1.600272 0.232122 10 1 0 1.410773 1.881749 -0.140980 11 1 0 -0.308411 2.331630 -0.141335 12 1 0 0.427369 1.634645 1.333700 13 16 0 -0.000024 -0.000025 -0.458298 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9939306 5.9933925 3.5949030 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 186.6238755696 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= 4.60D-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= 0.999463 0.000002 -0.000003 0.032773 Ang= 3.76 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) = -517.680130839 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012830983 0.007921544 -0.013753501 2 1 -0.001011583 -0.000015061 0.003705875 3 1 -0.001019537 -0.003198927 0.001862038 4 1 -0.005786748 -0.002660211 0.004619673 5 6 0.012852912 0.007909023 0.013744553 6 1 -0.001029059 -0.003198433 -0.001861151 7 1 -0.001012881 -0.000013001 -0.003705501 8 1 -0.005794782 -0.002641844 -0.004617621 9 6 0.012805256 -0.015901630 -0.000021983 10 1 -0.001014867 0.003215987 -0.001836749 11 1 -0.001008674 0.003214586 0.001842830 12 1 -0.005786174 0.005339893 0.000008176 13 16 -0.015024846 0.000028075 0.000013360 ------------------------------------------------------------------- Cartesian Forces: Max 0.015901630 RMS 0.006698776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006237050 RMS 0.003400684 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.22D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0984D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05983 0.09319 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09953 Eigenvalues --- 0.14566 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16494 0.16495 Eigenvalues --- 0.17575 0.31914 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37401 Eigenvalues --- 0.38661 0.87536 0.87536 RFO step: Lambda=-2.66808320D-03 EMin= 4.73556306D-02 Quartic linear search produced a step of 0.48783. Iteration 1 RMS(Cart)= 0.04929211 RMS(Int)= 0.00276213 Iteration 2 RMS(Cart)= 0.00308287 RMS(Int)= 0.00135935 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00135934 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 -0.00268 0.00185 -0.00851 -0.00666 2.06591 R2 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R3 2.08273 -0.00596 -0.00573 -0.01352 -0.01925 2.06348 R4 3.38724 0.00573 0.05529 0.00019 0.05548 3.44272 R5 2.07257 -0.00268 0.00186 -0.00851 -0.00665 2.06592 R6 2.07257 -0.00268 0.00184 -0.00850 -0.00666 2.06591 R7 2.08274 -0.00596 -0.00572 -0.01353 -0.01925 2.06349 R8 3.38723 0.00573 0.05529 0.00020 0.05549 3.44272 R9 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R10 2.07257 -0.00268 0.00185 -0.00851 -0.00665 2.06591 R11 2.08276 -0.00596 -0.00572 -0.01356 -0.01928 2.06348 R12 3.38723 0.00573 0.05530 0.00019 0.05549 3.44272 A1 1.88880 0.00207 0.01233 0.00483 0.01574 1.90453 A2 1.90161 0.00433 0.01845 0.02024 0.03817 1.93979 A3 1.88530 -0.00210 -0.02614 0.00440 -0.02262 1.86268 A4 1.90162 0.00433 0.01845 0.02026 0.03819 1.93981 A5 1.88532 -0.00210 -0.02613 0.00441 -0.02260 1.86272 A6 1.99844 -0.00624 0.00490 -0.05194 -0.04754 1.95090 A7 1.88880 0.00207 0.01233 0.00482 0.01573 1.90453 A8 1.90159 0.00433 0.01843 0.02025 0.03817 1.93976 A9 1.88534 -0.00210 -0.02610 0.00437 -0.02260 1.86274 A10 1.90164 0.00433 0.01845 0.02025 0.03819 1.93982 A11 1.88530 -0.00210 -0.02616 0.00441 -0.02263 1.86268 A12 1.99842 -0.00623 0.00490 -0.05192 -0.04752 1.95090 A13 1.88881 0.00207 0.01233 0.00482 0.01573 1.90454 A14 1.90159 0.00433 0.01843 0.02028 0.03820 1.93979 A15 1.88533 -0.00210 -0.02612 0.00439 -0.02260 1.86273 A16 1.90162 0.00433 0.01843 0.02025 0.03817 1.93979 A17 1.88535 -0.00210 -0.02612 0.00439 -0.02260 1.86275 A18 1.99840 -0.00624 0.00491 -0.05196 -0.04755 1.95084 A19 1.85199 -0.00188 -0.02499 -0.01754 -0.04718 1.80481 A20 1.85192 -0.00187 -0.02501 -0.01753 -0.04718 1.80474 A21 1.85186 -0.00186 -0.02503 -0.01741 -0.04708 1.80477 D1 3.10430 -0.00197 -0.01932 -0.02258 -0.04141 3.06288 D2 1.13946 0.00175 0.03510 0.01222 0.04602 1.18548 D3 -1.13955 -0.00175 -0.03512 -0.01223 -0.04605 -1.18559 D4 -3.10439 0.00197 0.01931 0.02257 0.04139 -3.06300 D5 0.98239 -0.00186 -0.02722 -0.01739 -0.04371 0.93868 D6 -0.98245 0.00186 0.02721 0.01741 0.04372 -0.93873 D7 1.13772 0.00176 0.03515 0.01240 0.04625 1.18397 D8 3.10261 -0.00197 -0.01926 -0.02248 -0.04125 3.06135 D9 -3.10611 0.00198 0.01936 0.02273 0.04160 -3.06451 D10 -1.14123 -0.00175 -0.03505 -0.01216 -0.04590 -1.18713 D11 -0.98417 0.00187 0.02725 0.01758 0.04393 -0.94025 D12 0.98071 -0.00186 -0.02716 -0.01731 -0.04358 0.93713 D13 3.10411 -0.00198 -0.01931 -0.02260 -0.04142 3.06269 D14 1.13918 0.00176 0.03509 0.01229 0.04608 1.18526 D15 -1.13969 -0.00175 -0.03509 -0.01227 -0.04605 -1.18574 D16 -3.10462 0.00198 0.01931 0.02262 0.04145 -3.06317 D17 0.98224 -0.00187 -0.02719 -0.01746 -0.04375 0.93848 D18 -0.98269 0.00186 0.02720 0.01744 0.04375 -0.93895 Item Value Threshold Converged? Maximum Force 0.006237 0.000450 NO RMS Force 0.003401 0.000300 NO Maximum Displacement 0.189474 0.001800 NO RMS Displacement 0.051208 0.001200 NO Predicted change in Energy=-2.532455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964283 1.989501 -1.429711 2 1 0 -1.331597 1.478148 -2.323445 3 1 0 -1.328303 3.020353 -1.431849 4 1 0 0.125920 1.956887 -1.377363 5 6 0 -0.961728 1.987659 1.429870 6 1 0 -1.324419 3.018976 1.433028 7 1 0 -1.328751 1.476234 2.323682 8 1 0 0.128385 1.953735 1.376332 9 6 0 -0.967060 -0.487822 -0.001551 10 1 0 -1.332563 -1.005524 0.889269 11 1 0 -1.334551 -1.004538 -0.892122 12 1 0 0.123243 -0.427949 -0.002733 13 16 0 -1.734633 1.164396 0.000237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093235 0.000000 3 H 1.093238 1.781390 0.000000 4 H 1.091946 1.802392 1.802412 0.000000 5 C 2.859583 3.805756 3.064355 3.010728 0.000000 6 H 3.063460 4.060208 2.864880 3.336137 1.093238 7 H 3.805816 4.647128 4.060581 4.005600 1.093234 8 H 3.011491 4.005756 3.338487 2.753698 1.091954 9 C 2.859507 3.064166 3.805724 3.010659 2.859546 10 H 3.805716 4.060808 4.647074 4.005081 3.064134 11 H 3.064371 2.865732 4.060922 3.337435 3.805771 12 H 3.010490 3.336985 4.005015 2.752647 3.010761 13 S 1.821809 2.379154 2.379191 2.446933 1.821811 6 7 8 9 10 6 H 0.000000 7 H 1.781386 0.000000 8 H 1.802385 1.802422 0.000000 9 C 3.805700 3.065133 3.009944 0.000000 10 H 4.061077 2.866475 3.335988 1.093238 0.000000 11 H 4.647052 4.061484 4.004678 1.093235 1.781393 12 H 4.004801 3.338623 2.752139 1.091947 1.802396 13 S 2.379208 2.379155 2.446943 1.821811 2.379201 11 12 13 11 H 0.000000 12 H 1.802396 0.000000 13 S 2.379211 2.446892 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067526 -1.259382 0.261582 2 1 0 -2.081763 -1.078380 -0.104100 3 1 0 -0.722933 -2.230305 -0.104114 4 1 0 -1.027702 -1.212390 1.351789 5 6 0 1.624447 -0.294758 0.261587 6 1 0 1.974184 -1.264338 -0.102786 7 1 0 2.293343 0.488222 -0.105400 8 1 0 1.564126 -0.282188 1.351802 9 6 0 -0.556943 1.554171 0.261565 10 1 0 0.107026 2.342053 -0.103889 11 1 0 -1.570008 1.741288 -0.104288 12 1 0 -0.536380 1.496053 1.351770 13 16 0 0.000015 -0.000012 -0.508699 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8987015 5.8984337 3.6358104 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 185.7237208630 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= 4.41D-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= 0.955350 -0.000009 0.000009 -0.295476 Ang= -34.37 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) = -517.683110106 A.U. after 10 cycles NFock= 10 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 6 -0.001546923 0.000836092 -0.001439496 2 1 0.000775757 0.000553632 0.000523413 3 1 0.000772997 -0.000736344 -0.000219608 4 1 -0.000588417 -0.000624267 0.001095743 5 6 -0.001541914 0.000842318 0.001444517 6 1 0.000766641 -0.000737811 0.000217222 7 1 0.000780158 0.000551318 -0.000524757 8 1 -0.000593473 -0.000625086 -0.001093048 9 6 -0.001549442 -0.001659346 0.000009632 10 1 0.000772145 0.000176881 -0.000745763 11 1 0.000773303 0.000178424 0.000743059 12 1 -0.000588871 0.001266076 0.000005099 13 16 0.001768039 -0.000021887 -0.000016013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768039 RMS 0.000899372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407051 RMS 0.000822283 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 Update second derivatives using D2CorX and points 4 5 DE= -2.98D-03 DEPred=-2.53D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0005D-01 Trust test= 1.18D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05327 0.09634 Eigenvalues --- 0.09634 0.09635 0.10115 0.10115 0.10195 Eigenvalues --- 0.14561 0.15688 0.15689 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17985 0.32226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38381 0.87536 0.87536 RFO step: Lambda=-1.87744109D-04 EMin= 4.73551545D-02 Quartic linear search produced a step of 0.10880. Iteration 1 RMS(Cart)= 0.01524031 RMS(Int)= 0.00019424 Iteration 2 RMS(Cart)= 0.00016830 RMS(Int)= 0.00010728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 -0.00095 -0.00072 -0.00208 -0.00281 2.06311 R2 2.06592 -0.00095 -0.00072 -0.00209 -0.00282 2.06310 R3 2.06348 -0.00052 -0.00209 -0.00012 -0.00221 2.06126 R4 3.44272 -0.00020 0.00604 -0.00200 0.00404 3.44676 R5 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R6 2.06591 -0.00095 -0.00072 -0.00209 -0.00281 2.06310 R7 2.06349 -0.00052 -0.00209 -0.00012 -0.00222 2.06128 R8 3.44272 -0.00020 0.00604 -0.00199 0.00404 3.44677 R9 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R10 2.06591 -0.00095 -0.00072 -0.00209 -0.00281 2.06310 R11 2.06348 -0.00052 -0.00210 -0.00013 -0.00223 2.06125 R12 3.44272 -0.00022 0.00604 -0.00202 0.00402 3.44674 A1 1.90453 -0.00013 0.00171 0.00084 0.00247 1.90701 A2 1.93979 0.00027 0.00415 -0.00153 0.00256 1.94235 A3 1.86268 0.00104 -0.00246 0.00810 0.00557 1.86825 A4 1.93981 0.00027 0.00415 -0.00158 0.00251 1.94232 A5 1.86272 0.00104 -0.00246 0.00805 0.00553 1.86825 A6 1.95090 -0.00240 -0.00517 -0.01298 -0.01821 1.93269 A7 1.90453 -0.00013 0.00171 0.00086 0.00249 1.90702 A8 1.93976 0.00027 0.00415 -0.00155 0.00254 1.94230 A9 1.86274 0.00103 -0.00246 0.00805 0.00552 1.86826 A10 1.93982 0.00027 0.00415 -0.00157 0.00252 1.94234 A11 1.86268 0.00104 -0.00246 0.00811 0.00558 1.86826 A12 1.95090 -0.00241 -0.00517 -0.01299 -0.01822 1.93268 A13 1.90454 -0.00013 0.00171 0.00085 0.00248 1.90702 A14 1.93979 0.00027 0.00416 -0.00153 0.00256 1.94234 A15 1.86273 0.00104 -0.00246 0.00806 0.00553 1.86827 A16 1.93979 0.00028 0.00415 -0.00151 0.00258 1.94237 A17 1.86275 0.00103 -0.00246 0.00802 0.00550 1.86824 A18 1.95084 -0.00241 -0.00517 -0.01299 -0.01823 1.93262 A19 1.80481 -0.00032 -0.00513 -0.00204 -0.00754 1.79727 A20 1.80474 -0.00030 -0.00513 -0.00187 -0.00737 1.79737 A21 1.80477 -0.00032 -0.00512 -0.00199 -0.00748 1.79729 D1 3.06288 -0.00070 -0.00451 -0.00614 -0.01058 3.05231 D2 1.18548 -0.00016 0.00501 -0.00272 0.00221 1.18769 D3 -1.18559 0.00016 -0.00501 0.00269 -0.00224 -1.18784 D4 -3.06300 0.00070 0.00450 0.00611 0.01055 -3.05245 D5 0.93868 -0.00028 -0.00476 -0.00177 -0.00646 0.93222 D6 -0.93873 0.00027 0.00476 0.00165 0.00633 -0.93240 D7 1.18397 -0.00016 0.00503 -0.00268 0.00227 1.18624 D8 3.06135 -0.00069 -0.00449 -0.00601 -0.01044 3.05091 D9 -3.06451 0.00070 0.00453 0.00616 0.01063 -3.05388 D10 -1.18713 0.00017 -0.00499 0.00283 -0.00208 -1.18920 D11 -0.94025 0.00027 0.00478 0.00175 0.00645 -0.93380 D12 0.93713 -0.00026 -0.00474 -0.00158 -0.00625 0.93088 D13 3.06269 -0.00070 -0.00451 -0.00611 -0.01055 3.05215 D14 1.18526 -0.00015 0.00501 -0.00265 0.00229 1.18755 D15 -1.18574 0.00016 -0.00501 0.00269 -0.00224 -1.18798 D16 -3.06317 0.00071 0.00451 0.00615 0.01060 -3.05258 D17 0.93848 -0.00027 -0.00476 -0.00170 -0.00639 0.93209 D18 -0.93895 0.00028 0.00476 0.00176 0.00644 -0.93250 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.055752 0.001800 NO RMS Displacement 0.015288 0.001200 NO Predicted change in Energy=-1.232164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967523 1.988071 -1.427143 2 1 0 -1.324345 1.479519 -2.324901 3 1 0 -1.321182 3.020929 -1.433647 4 1 0 0.119674 1.942242 -1.351708 5 6 0 -0.964961 1.986181 1.427248 6 1 0 -1.317311 3.019480 1.434804 7 1 0 -1.321430 1.477492 2.325066 8 1 0 0.122102 1.939057 1.350601 9 6 0 -0.970326 -0.484923 -0.001496 10 1 0 -1.325487 -1.007438 0.888872 11 1 0 -1.327395 -1.006473 -0.891665 12 1 0 0.117009 -0.398447 -0.002596 13 16 0 -1.749165 1.164368 0.000207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091749 0.000000 3 H 1.091748 1.780531 0.000000 4 H 1.090774 1.801779 1.801762 0.000000 5 C 2.854393 3.803221 3.063057 2.983448 0.000000 6 H 3.062172 4.062870 2.868454 3.315120 1.091749 7 H 3.803289 4.649968 4.063264 3.976359 1.091746 8 H 2.984216 3.976518 3.317462 2.702312 1.090780 9 C 2.854500 3.063098 3.803308 2.983672 2.854416 10 H 3.803306 4.063655 4.649931 3.976091 3.062937 11 H 3.063256 2.869553 4.063712 3.316710 3.803248 12 H 2.983456 3.316226 3.975982 2.701653 2.983549 13 S 1.823945 2.384516 2.384518 2.434198 1.823952 6 7 8 9 10 6 H 0.000000 7 H 1.780536 0.000000 8 H 1.801753 1.801779 0.000000 9 C 3.803183 3.063860 2.982825 0.000000 10 H 4.063764 2.870113 3.315199 1.091750 0.000000 11 H 4.649824 4.064170 3.975544 1.091748 1.780538 12 H 3.975628 3.317569 2.700943 1.090769 1.801772 13 S 2.384536 2.384528 2.434204 1.823939 2.384527 11 12 13 11 H 0.000000 12 H 1.801788 0.000000 13 S 2.384508 2.434133 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313428 0.995417 0.264540 2 1 0 -1.192153 2.020635 -0.090619 3 1 0 -2.267659 0.601629 -0.090829 4 1 0 -1.243227 0.942028 1.351743 5 6 0 -0.205399 -1.635140 0.264509 6 1 0 -1.154589 -2.042062 -0.089565 7 1 0 0.611921 -2.265099 -0.091930 8 1 0 -0.192947 -1.547831 1.351718 9 6 0 1.518818 0.639672 0.264551 10 1 0 2.345996 0.021936 -0.090551 11 1 0 1.655018 1.662931 -0.090841 12 1 0 1.437392 0.605558 1.351742 13 16 0 0.000019 0.000036 -0.517029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8979172 5.8975123 3.6512311 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 185.7869290646 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= 4.36D-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= 0.726131 -0.000020 -0.000003 0.687556 Ang= -86.87 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) = -517.683255947 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149442 -0.000212539 0.000355907 2 1 0.000379773 -0.000041900 -0.000020523 3 1 0.000376158 0.000036999 0.000027687 4 1 0.000289489 -0.000008981 0.000015965 5 6 -0.001148845 -0.000214693 -0.000361742 6 1 0.000373827 0.000036058 -0.000024143 7 1 0.000380543 -0.000044673 0.000020308 8 1 0.000287873 -0.000009851 -0.000020024 9 6 -0.001155894 0.000412062 -0.000007269 10 1 0.000376858 0.000002516 0.000045114 11 1 0.000380577 0.000001491 -0.000047145 12 1 0.000296240 0.000016551 0.000004530 13 16 0.000312842 0.000026958 0.000011336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155894 RMS 0.000382974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453328 RMS 0.000234491 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 4 5 6 DE= -1.46D-04 DEPred=-1.23D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.4270D+00 1.4875D-01 Trust test= 1.18D+00 RLast= 4.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04717 0.04736 0.04736 0.04750 0.09226 Eigenvalues --- 0.09718 0.09718 0.09718 0.10086 0.10086 Eigenvalues --- 0.15571 0.15572 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.17047 0.32474 0.37112 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39089 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.08518809D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20924 -0.20924 Iteration 1 RMS(Cart)= 0.00516238 RMS(Int)= 0.00001785 Iteration 2 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R2 2.06310 -0.00009 -0.00059 0.00006 -0.00053 2.06257 R3 2.06126 0.00029 -0.00046 0.00106 0.00060 2.06186 R4 3.44676 -0.00044 0.00084 -0.00174 -0.00089 3.44587 R5 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R6 2.06310 -0.00009 -0.00059 0.00006 -0.00053 2.06257 R7 2.06128 0.00029 -0.00046 0.00106 0.00059 2.06187 R8 3.44677 -0.00045 0.00085 -0.00175 -0.00090 3.44586 R9 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R10 2.06310 -0.00009 -0.00059 0.00006 -0.00053 2.06257 R11 2.06125 0.00030 -0.00047 0.00109 0.00062 2.06188 R12 3.44674 -0.00043 0.00084 -0.00172 -0.00088 3.44586 A1 1.90701 0.00007 0.00052 0.00154 0.00204 1.90905 A2 1.94235 -0.00022 0.00054 -0.00232 -0.00179 1.94056 A3 1.86825 0.00031 0.00116 0.00149 0.00265 1.87089 A4 1.94232 -0.00022 0.00052 -0.00230 -0.00177 1.94055 A5 1.86825 0.00031 0.00116 0.00145 0.00260 1.87085 A6 1.93269 -0.00020 -0.00381 0.00045 -0.00336 1.92932 A7 1.90702 0.00006 0.00052 0.00153 0.00203 1.90905 A8 1.94230 -0.00022 0.00053 -0.00229 -0.00176 1.94054 A9 1.86826 0.00031 0.00116 0.00147 0.00261 1.87088 A10 1.94234 -0.00022 0.00053 -0.00230 -0.00177 1.94057 A11 1.86826 0.00031 0.00117 0.00149 0.00265 1.87091 A12 1.93268 -0.00021 -0.00381 0.00041 -0.00340 1.92928 A13 1.90702 0.00006 0.00052 0.00153 0.00203 1.90905 A14 1.94234 -0.00022 0.00053 -0.00235 -0.00181 1.94053 A15 1.86827 0.00031 0.00116 0.00146 0.00261 1.87087 A16 1.94237 -0.00022 0.00054 -0.00232 -0.00178 1.94059 A17 1.86824 0.00032 0.00115 0.00154 0.00268 1.87092 A18 1.93262 -0.00020 -0.00381 0.00046 -0.00336 1.92926 A19 1.79727 -0.00016 -0.00158 -0.00145 -0.00305 1.79421 A20 1.79737 -0.00017 -0.00154 -0.00156 -0.00313 1.79424 A21 1.79729 -0.00017 -0.00157 -0.00155 -0.00314 1.79415 D1 3.05231 -0.00034 -0.00221 -0.00296 -0.00517 3.04713 D2 1.18769 -0.00005 0.00046 -0.00036 0.00009 1.18778 D3 -1.18784 0.00005 -0.00047 0.00030 -0.00016 -1.18799 D4 -3.05245 0.00034 0.00221 0.00290 0.00511 -3.04735 D5 0.93222 -0.00015 -0.00135 -0.00132 -0.00267 0.92955 D6 -0.93240 0.00014 0.00132 0.00127 0.00259 -0.92980 D7 1.18624 -0.00005 0.00047 -0.00026 0.00020 1.18644 D8 3.05091 -0.00033 -0.00218 -0.00286 -0.00505 3.04587 D9 -3.05388 0.00034 0.00222 0.00300 0.00522 -3.04866 D10 -1.18920 0.00005 -0.00043 0.00039 -0.00003 -1.18923 D11 -0.93380 0.00015 0.00135 0.00137 0.00272 -0.93108 D12 0.93088 -0.00014 -0.00131 -0.00123 -0.00253 0.92835 D13 3.05215 -0.00033 -0.00221 -0.00285 -0.00506 3.04709 D14 1.18755 -0.00005 0.00048 -0.00033 0.00014 1.18769 D15 -1.18798 0.00006 -0.00047 0.00042 -0.00004 -1.18801 D16 -3.05258 0.00033 0.00222 0.00294 0.00516 -3.04741 D17 0.93209 -0.00013 -0.00134 -0.00117 -0.00250 0.92959 D18 -0.93250 0.00014 0.00135 0.00135 0.00269 -0.92981 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.017010 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-1.291061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969486 1.986835 -1.425042 2 1 0 -1.321258 1.478953 -2.324831 3 1 0 -1.318108 3.021096 -1.433184 4 1 0 0.117481 1.937747 -1.343967 5 6 0 -0.966917 1.984936 1.425134 6 1 0 -1.314262 3.019621 1.434368 7 1 0 -1.318280 1.476878 2.324979 8 1 0 0.119899 1.934583 1.342773 9 6 0 -0.972298 -0.482418 -0.001488 10 1 0 -1.322474 -1.007045 0.889271 11 1 0 -1.324256 -1.006112 -0.892090 12 1 0 0.114831 -0.389445 -0.002489 13 16 0 -1.755210 1.164428 0.000208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091469 0.000000 3 H 1.091467 1.781362 0.000000 4 H 1.091092 1.800709 1.800700 0.000000 5 C 2.850178 3.800502 3.060546 2.974234 0.000000 6 H 3.059697 4.062670 2.867555 3.307490 1.091470 7 H 3.800575 4.649811 4.063052 3.966734 1.091466 8 H 2.974944 3.966844 3.309730 2.686743 1.091095 9 C 2.850214 3.060502 3.800519 2.974402 2.850108 10 H 3.800521 4.063329 4.649703 3.966438 3.060314 11 H 3.060659 2.868503 4.063401 3.308944 3.800472 12 H 2.974241 3.308555 3.966358 2.686149 2.974218 13 S 1.823473 2.386011 2.385978 2.431420 1.823473 6 7 8 9 10 6 H 0.000000 7 H 1.781364 0.000000 8 H 1.800699 1.800716 0.000000 9 C 3.800382 3.061208 2.973521 0.000000 10 H 4.063402 2.868998 3.307458 1.091471 0.000000 11 H 4.649628 4.063842 3.965840 1.091467 1.781362 12 H 3.965930 3.309694 2.685305 1.091098 1.800697 13 S 2.385999 2.386020 2.431389 1.823473 2.385998 11 12 13 11 H 0.000000 12 H 1.800733 0.000000 13 S 2.386034 2.431375 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609266 0.343715 0.265381 2 1 0 -1.936346 1.324403 -0.084726 3 1 0 -2.308469 -0.417657 -0.084946 4 1 0 -1.516670 0.323790 1.352354 5 6 0 0.506978 -1.565481 0.265350 6 1 0 -0.179616 -2.338817 -0.083718 7 1 0 1.515433 -1.791037 -0.085992 8 1 0 0.479145 -1.474908 1.352322 9 6 0 1.102334 1.221752 0.265360 10 1 0 2.115154 1.014579 -0.084759 11 1 0 0.792671 2.208016 -0.084916 12 1 0 1.038797 1.151430 1.352334 13 16 0 -0.000023 0.000018 -0.520281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9028520 5.9024623 3.6613244 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 185.8764078628 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= 4.32D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976102 0.000003 -0.000007 -0.217314 Ang= 25.10 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) = -517.683271679 A.U. after 7 cycles NFock= 7 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 6 -0.000390481 -0.000207271 0.000345153 2 1 0.000106021 -0.000086877 -0.000082004 3 1 0.000106035 0.000116471 0.000029278 4 1 0.000164810 0.000047046 -0.000087666 5 6 -0.000389915 -0.000198784 -0.000373730 6 1 0.000104918 0.000112236 -0.000031238 7 1 0.000107679 -0.000087970 0.000083054 8 1 0.000152078 0.000049945 0.000082150 9 6 -0.000389834 0.000412509 0.000003627 10 1 0.000106229 -0.000029265 0.000114634 11 1 0.000107012 -0.000029583 -0.000116550 12 1 0.000158705 -0.000099340 -0.000009573 13 16 0.000056743 0.000000882 0.000042865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412509 RMS 0.000177645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257222 RMS 0.000101108 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 4 5 6 7 DE= -1.57D-05 DEPred=-1.29D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.4270D+00 5.5354D-02 Trust test= 1.22D+00 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04428 0.04736 0.04736 0.04739 0.07855 Eigenvalues --- 0.09732 0.09732 0.09733 0.10066 0.10066 Eigenvalues --- 0.14481 0.15523 0.15529 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18849 0.31366 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37797 Eigenvalues --- 0.38998 0.87536 0.87539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.41453844D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67532 -0.82503 0.14971 Iteration 1 RMS(Cart)= 0.00143603 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 0.00007 0.00006 0.00014 0.00020 2.06278 R2 2.06257 0.00008 0.00006 0.00016 0.00022 2.06279 R3 2.06186 0.00016 0.00074 -0.00012 0.00061 2.06248 R4 3.44587 -0.00022 -0.00121 -0.00021 -0.00141 3.44445 R5 2.06258 0.00007 0.00007 0.00014 0.00020 2.06278 R6 2.06257 0.00008 0.00006 0.00015 0.00022 2.06279 R7 2.06187 0.00014 0.00073 -0.00019 0.00054 2.06241 R8 3.44586 -0.00026 -0.00122 -0.00026 -0.00148 3.44438 R9 2.06258 0.00007 0.00006 0.00014 0.00020 2.06278 R10 2.06257 0.00008 0.00006 0.00015 0.00022 2.06279 R11 2.06188 0.00015 0.00075 -0.00018 0.00058 2.06245 R12 3.44586 -0.00024 -0.00120 -0.00025 -0.00144 3.44442 A1 1.90905 0.00004 0.00101 -0.00001 0.00100 1.91005 A2 1.94056 -0.00013 -0.00159 -0.00004 -0.00163 1.93893 A3 1.87089 0.00006 0.00095 0.00005 0.00100 1.87189 A4 1.94055 -0.00013 -0.00157 -0.00004 -0.00161 1.93894 A5 1.87085 0.00007 0.00093 0.00013 0.00107 1.87192 A6 1.92932 0.00010 0.00045 -0.00008 0.00038 1.92970 A7 1.90905 0.00005 0.00100 0.00000 0.00100 1.91006 A8 1.94054 -0.00013 -0.00157 0.00001 -0.00156 1.93898 A9 1.87088 0.00006 0.00094 0.00006 0.00100 1.87188 A10 1.94057 -0.00013 -0.00157 -0.00001 -0.00158 1.93899 A11 1.87091 0.00006 0.00095 -0.00001 0.00095 1.87185 A12 1.92928 0.00010 0.00043 -0.00005 0.00038 1.92966 A13 1.90905 0.00004 0.00100 0.00000 0.00100 1.91005 A14 1.94053 -0.00013 -0.00161 0.00007 -0.00153 1.93900 A15 1.87087 0.00006 0.00093 0.00010 0.00103 1.87191 A16 1.94059 -0.00013 -0.00159 -0.00008 -0.00167 1.93892 A17 1.87092 0.00006 0.00099 -0.00003 0.00096 1.87188 A18 1.92926 0.00011 0.00046 -0.00006 0.00040 1.92966 A19 1.79421 -0.00005 -0.00093 0.00001 -0.00092 1.79329 A20 1.79424 -0.00007 -0.00101 -0.00011 -0.00110 1.79314 A21 1.79415 -0.00004 -0.00100 0.00026 -0.00073 1.79342 D1 3.04713 -0.00010 -0.00191 0.00009 -0.00182 3.04531 D2 1.18778 -0.00002 -0.00027 -0.00016 -0.00043 1.18735 D3 -1.18799 0.00002 0.00023 0.00017 0.00040 -1.18760 D4 -3.04735 0.00010 0.00187 -0.00008 0.00179 -3.04556 D5 0.92955 -0.00004 -0.00084 0.00016 -0.00068 0.92887 D6 -0.92980 0.00004 0.00080 -0.00009 0.00072 -0.92909 D7 1.18644 0.00000 -0.00020 0.00004 -0.00016 1.18629 D8 3.04587 -0.00011 -0.00185 0.00001 -0.00184 3.04403 D9 -3.04866 0.00011 0.00194 0.00007 0.00201 -3.04665 D10 -1.18923 0.00001 0.00029 0.00004 0.00033 -1.18891 D11 -0.93108 0.00005 0.00087 0.00003 0.00090 -0.93018 D12 0.92835 -0.00005 -0.00077 -0.00001 -0.00078 0.92756 D13 3.04709 -0.00010 -0.00184 -0.00003 -0.00187 3.04522 D14 1.18769 -0.00001 -0.00025 -0.00008 -0.00033 1.18736 D15 -1.18801 0.00001 0.00031 0.00001 0.00032 -1.18770 D16 -3.04741 0.00010 0.00190 -0.00005 0.00185 -3.04556 D17 0.92959 -0.00005 -0.00073 -0.00015 -0.00088 0.92871 D18 -0.92981 0.00004 0.00085 -0.00020 0.00066 -0.92915 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.003353 0.001800 NO RMS Displacement 0.001437 0.001200 NO Predicted change in Energy=-2.076392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970295 1.986072 -1.423841 2 1 0 -1.320237 1.478166 -2.324458 3 1 0 -1.316970 3.021105 -1.432565 4 1 0 0.116957 1.936683 -1.342399 5 6 0 -0.967792 1.984426 1.424095 6 1 0 -1.313419 3.019794 1.433790 7 1 0 -1.317240 1.476350 2.324814 8 1 0 0.119274 1.933953 1.341305 9 6 0 -0.973145 -0.481116 -0.001586 10 1 0 -1.321352 -1.006631 0.889554 11 1 0 -1.323390 -1.005460 -0.892620 12 1 0 0.114255 -0.387726 -0.002814 13 16 0 -1.756985 1.164441 0.000369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091576 0.000000 3 H 1.091583 1.782174 0.000000 4 H 1.091416 1.800057 1.800069 0.000000 5 C 2.847937 3.798969 3.058944 2.971943 0.000000 6 H 3.058164 4.062154 2.866358 3.305500 1.091577 7 H 3.799026 4.649273 4.062532 3.964502 1.091581 8 H 2.972525 3.964562 3.307423 2.683706 1.091381 9 C 2.847777 3.058594 3.798877 2.971844 2.848068 10 H 3.798855 4.062523 4.649184 3.964018 3.058947 11 H 3.058780 2.866805 4.062611 3.306525 3.799084 12 H 2.971612 3.305957 3.963927 2.682791 2.972204 13 S 1.822726 2.386209 2.386234 2.431263 1.822690 6 7 8 9 10 6 H 0.000000 7 H 1.782178 0.000000 8 H 1.800059 1.800073 0.000000 9 C 3.799008 3.059773 2.971413 0.000000 10 H 4.063048 2.867958 3.305528 1.091578 0.000000 11 H 4.649189 4.063410 3.963817 1.091581 1.782175 12 H 3.963998 3.307841 2.682699 1.091403 1.800092 13 S 2.386165 2.386150 2.431173 1.822709 2.386206 11 12 13 11 H 0.000000 12 H 1.800048 0.000000 13 S 2.386190 2.431207 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459778 -1.578615 0.265383 2 1 0 -1.462286 -1.833910 -0.082957 3 1 0 0.248758 -2.332378 -0.083002 4 1 0 -0.433155 -1.487300 1.352646 5 6 0 1.597091 0.391166 0.265489 6 1 0 2.319171 -0.350108 -0.081864 7 1 0 1.896165 1.381140 -0.083874 8 1 0 1.504285 0.369740 1.352706 9 6 0 -1.137422 1.187363 0.265429 10 1 0 -0.857323 2.183317 -0.082656 11 1 0 -2.144368 0.950571 -0.083195 12 1 0 -1.071845 1.118356 1.352673 13 16 0 0.000078 0.000068 -0.521142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072934 5.9062517 3.6660708 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 185.9348773742 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= 0.732415 -0.000001 0.000042 -0.680858 Ang= -85.82 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) = -517.683275488 A.U. after 6 cycles NFock= 6 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 6 0.000020565 -0.000003219 0.000034565 2 1 -0.000008231 0.000000110 -0.000002724 3 1 -0.000005333 -0.000003873 0.000001109 4 1 -0.000023083 -0.000005556 0.000006807 5 6 0.000005382 -0.000026208 -0.000009808 6 1 -0.000007844 0.000002380 0.000004067 7 1 -0.000000455 0.000001331 0.000002562 8 1 0.000005543 0.000001068 0.000000231 9 6 0.000012321 0.000024567 0.000010862 10 1 -0.000001846 -0.000004263 0.000000268 11 1 -0.000008167 0.000001252 0.000001396 12 1 -0.000005980 0.000005597 0.000007388 13 16 0.000017129 0.000006814 -0.000056724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056724 RMS 0.000014267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045252 RMS 0.000011186 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 4 5 6 7 8 DE= -3.81D-06 DEPred=-2.08D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-03 DXNew= 1.4270D+00 2.3257D-02 Trust test= 1.83D+00 RLast= 7.75D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04474 0.04736 0.04736 0.04752 0.07941 Eigenvalues --- 0.09729 0.09729 0.09732 0.10056 0.10057 Eigenvalues --- 0.13553 0.15510 0.15600 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.17924 0.30342 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37300 Eigenvalues --- 0.38747 0.87536 0.87568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.30239783D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86923 0.22979 -0.11912 0.02010 Iteration 1 RMS(Cart)= 0.00013061 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00001 -0.00002 0.00004 0.00001 2.06279 R2 2.06279 0.00000 -0.00002 0.00002 0.00000 2.06279 R3 2.06248 -0.00002 0.00002 -0.00007 -0.00005 2.06243 R4 3.44445 -0.00005 0.00002 -0.00011 -0.00009 3.44436 R5 2.06278 0.00000 -0.00002 0.00003 0.00001 2.06279 R6 2.06279 0.00000 -0.00002 0.00003 0.00000 2.06279 R7 2.06241 0.00001 0.00003 -0.00001 0.00002 2.06243 R8 3.44438 -0.00001 0.00002 -0.00008 -0.00005 3.44433 R9 2.06278 0.00000 -0.00002 0.00003 0.00001 2.06279 R10 2.06279 0.00000 -0.00002 0.00003 0.00000 2.06279 R11 2.06245 -0.00001 0.00003 -0.00004 -0.00001 2.06245 R12 3.44442 -0.00003 0.00002 -0.00009 -0.00007 3.44435 A1 1.91005 0.00000 0.00002 -0.00002 0.00000 1.91005 A2 1.93893 0.00001 -0.00001 0.00004 0.00003 1.93895 A3 1.87189 0.00000 0.00002 -0.00002 0.00000 1.87189 A4 1.93894 0.00001 -0.00002 0.00005 0.00004 1.93897 A5 1.87192 0.00000 0.00001 -0.00001 0.00000 1.87192 A6 1.92970 -0.00001 -0.00002 -0.00004 -0.00006 1.92964 A7 1.91006 0.00000 0.00002 -0.00004 -0.00002 1.91003 A8 1.93898 0.00000 -0.00002 0.00001 -0.00002 1.93896 A9 1.87188 0.00000 0.00002 0.00000 0.00001 1.87189 A10 1.93899 0.00000 -0.00002 -0.00001 -0.00003 1.93896 A11 1.87185 0.00000 0.00003 0.00002 0.00005 1.87190 A12 1.92966 0.00000 -0.00002 0.00003 0.00001 1.92967 A13 1.91005 0.00000 0.00002 -0.00003 -0.00001 1.91004 A14 1.93900 0.00000 -0.00003 0.00000 -0.00003 1.93897 A15 1.87191 0.00000 0.00001 0.00002 0.00003 1.87194 A16 1.93892 0.00001 -0.00001 0.00005 0.00004 1.93897 A17 1.87188 -0.00001 0.00003 -0.00004 -0.00001 1.87188 A18 1.92966 -0.00001 -0.00002 -0.00002 -0.00003 1.92963 A19 1.79329 0.00000 -0.00003 0.00000 -0.00003 1.79327 A20 1.79314 0.00002 -0.00002 0.00007 0.00006 1.79320 A21 1.79342 -0.00003 -0.00007 -0.00012 -0.00019 1.79323 D1 3.04531 -0.00001 -0.00006 -0.00001 -0.00007 3.04524 D2 1.18735 0.00002 0.00002 0.00010 0.00012 1.18747 D3 -1.18760 -0.00001 -0.00002 -0.00005 -0.00007 -1.18767 D4 -3.04556 0.00001 0.00006 0.00006 0.00012 -3.04544 D5 0.92887 -0.00001 -0.00005 -0.00002 -0.00006 0.92881 D6 -0.92909 0.00001 0.00004 0.00009 0.00013 -0.92896 D7 1.18629 0.00000 0.00000 0.00005 0.00004 1.18633 D8 3.04403 0.00001 -0.00005 0.00009 0.00004 3.04407 D9 -3.04665 0.00000 0.00004 0.00001 0.00005 -3.04660 D10 -1.18891 0.00000 0.00000 0.00005 0.00004 -1.18886 D11 -0.93018 0.00000 0.00002 0.00003 0.00005 -0.93013 D12 0.92756 0.00001 -0.00002 0.00007 0.00005 0.92761 D13 3.04522 0.00000 -0.00004 0.00001 -0.00004 3.04518 D14 1.18736 0.00000 0.00001 0.00002 0.00003 1.18738 D15 -1.18770 0.00000 0.00000 -0.00004 -0.00004 -1.18774 D16 -3.04556 0.00000 0.00006 -0.00003 0.00003 -3.04553 D17 0.92871 0.00000 0.00000 0.00000 -0.00001 0.92870 D18 -0.92915 0.00000 0.00005 0.00001 0.00006 -0.92910 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.430325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8227 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4377 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0923 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0929 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.253 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5638 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4382 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0952 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2507 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0961 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2494 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5614 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4378 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0964 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2523 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0921 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.251 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5615 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7481 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7393 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7554 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.4835 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 68.0303 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0443 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -174.4975 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.2204 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -53.2328 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 67.9693 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 174.4101 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -174.5602 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -68.1194 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.2953 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.1455 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 174.4781 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 68.0305 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -68.0501 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -174.4977 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 53.211 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -53.2366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970295 1.986072 -1.423841 2 1 0 -1.320237 1.478166 -2.324458 3 1 0 -1.316970 3.021105 -1.432565 4 1 0 0.116957 1.936683 -1.342399 5 6 0 -0.967792 1.984426 1.424095 6 1 0 -1.313419 3.019794 1.433790 7 1 0 -1.317240 1.476350 2.324814 8 1 0 0.119274 1.933953 1.341305 9 6 0 -0.973145 -0.481116 -0.001586 10 1 0 -1.321352 -1.006631 0.889554 11 1 0 -1.323390 -1.005460 -0.892620 12 1 0 0.114255 -0.387726 -0.002814 13 16 0 -1.756985 1.164441 0.000369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091576 0.000000 3 H 1.091583 1.782174 0.000000 4 H 1.091416 1.800057 1.800069 0.000000 5 C 2.847937 3.798969 3.058944 2.971943 0.000000 6 H 3.058164 4.062154 2.866358 3.305500 1.091577 7 H 3.799026 4.649273 4.062532 3.964502 1.091581 8 H 2.972525 3.964562 3.307423 2.683706 1.091381 9 C 2.847777 3.058594 3.798877 2.971844 2.848068 10 H 3.798855 4.062523 4.649184 3.964018 3.058947 11 H 3.058780 2.866805 4.062611 3.306525 3.799084 12 H 2.971612 3.305957 3.963927 2.682791 2.972204 13 S 1.822726 2.386209 2.386234 2.431263 1.822690 6 7 8 9 10 6 H 0.000000 7 H 1.782178 0.000000 8 H 1.800059 1.800073 0.000000 9 C 3.799008 3.059773 2.971413 0.000000 10 H 4.063048 2.867958 3.305528 1.091578 0.000000 11 H 4.649189 4.063410 3.963817 1.091581 1.782175 12 H 3.963998 3.307841 2.682699 1.091403 1.800092 13 S 2.386165 2.386150 2.431173 1.822709 2.386206 11 12 13 11 H 0.000000 12 H 1.800048 0.000000 13 S 2.386190 2.431207 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459778 -1.578615 0.265383 2 1 0 -1.462286 -1.833910 -0.082957 3 1 0 0.248758 -2.332378 -0.083002 4 1 0 -0.433155 -1.487300 1.352646 5 6 0 1.597091 0.391166 0.265489 6 1 0 2.319171 -0.350108 -0.081864 7 1 0 1.896165 1.381140 -0.083874 8 1 0 1.504285 0.369740 1.352706 9 6 0 -1.137422 1.187363 0.265429 10 1 0 -0.857323 2.183317 -0.082656 11 1 0 -2.144368 0.950571 -0.083195 12 1 0 -1.071845 1.118356 1.352673 13 16 0 0.000078 0.000068 -0.521142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072934 5.9062517 3.6660708 ********************************************************************** 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 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92092 Alpha occ. eigenvalues -- -0.92090 -0.81207 -0.66851 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60269 -0.58062 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17628 -0.17625 -0.13431 -0.09933 -0.05809 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02778 -0.02774 -0.00498 Alpha virt. eigenvalues -- -0.00489 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25269 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48790 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58595 0.59304 0.59314 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65521 0.66938 0.71067 0.71071 0.71729 Alpha virt. eigenvalues -- 0.71732 0.71841 0.80386 0.80387 1.09278 Alpha virt. eigenvalues -- 1.10792 1.10802 1.21618 1.24091 1.24093 Alpha virt. eigenvalues -- 1.31729 1.31731 1.39902 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81892 1.82558 1.82575 1.84390 1.84394 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91309 1.91311 Alpha virt. eigenvalues -- 2.14997 2.14998 2.15224 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16389 2.38461 2.42224 2.42227 2.59525 Alpha virt. eigenvalues -- 2.59527 2.62131 2.63302 2.63884 2.63886 Alpha virt. eigenvalues -- 2.93729 2.99010 2.99012 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20246 3.21843 3.22613 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20637 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162894 0.381890 0.381887 0.376167 -0.030099 -0.000577 2 H 0.381890 0.462088 -0.014791 -0.018454 0.002098 0.000001 3 H 0.381887 -0.014791 0.462087 -0.018453 -0.000574 0.001496 4 H 0.376167 -0.018454 -0.018453 0.492243 -0.004096 -0.000283 5 C -0.030099 0.002098 -0.000574 -0.004096 5.162876 0.381886 6 H -0.000577 0.000001 0.001496 -0.000283 0.381886 0.462090 7 H 0.002099 -0.000052 0.000001 0.000005 0.381895 -0.014790 8 H -0.004093 0.000005 -0.000282 0.004016 0.376168 -0.018448 9 C -0.030107 -0.000572 0.002099 -0.004099 -0.030091 0.002098 10 H 0.002099 0.000001 -0.000052 0.000005 -0.000570 0.000001 11 H -0.000573 0.001494 0.000001 -0.000283 0.002098 -0.000052 12 H -0.004100 -0.000283 0.000005 0.004023 -0.004099 0.000005 13 S 0.250600 -0.030588 -0.030585 -0.032211 0.250591 -0.030584 7 8 9 10 11 12 1 C 0.002099 -0.004093 -0.030107 0.002099 -0.000573 -0.004100 2 H -0.000052 0.000005 -0.000572 0.000001 0.001494 -0.000283 3 H 0.000001 -0.000282 0.002099 -0.000052 0.000001 0.000005 4 H 0.000005 0.004016 -0.004099 0.000005 -0.000283 0.004023 5 C 0.381895 0.376168 -0.030091 -0.000570 0.002098 -0.004099 6 H -0.014790 -0.018448 0.002098 0.000001 -0.000052 0.000005 7 H 0.462059 -0.018453 -0.000568 0.001491 0.000000 -0.000282 8 H -0.018453 0.492229 -0.004103 -0.000283 0.000005 0.004024 9 C -0.000568 -0.004103 5.162890 0.381888 0.381890 0.376168 10 H 0.001491 -0.000283 0.381888 0.462082 -0.014791 -0.018449 11 H 0.000000 0.000005 0.381890 -0.014791 0.462076 -0.018455 12 H -0.000282 0.004024 0.376168 -0.018449 -0.018455 0.492234 13 S -0.030594 -0.032211 0.250593 -0.030588 -0.030587 -0.032209 13 1 C 0.250600 2 H -0.030588 3 H -0.030585 4 H -0.032211 5 C 0.250591 6 H -0.030584 7 H -0.030594 8 H -0.032211 9 C 0.250593 10 H -0.030588 11 H -0.030587 12 H -0.032209 13 S 14.971401 Mulliken charges: 1 1 C -0.488087 2 H 0.217164 3 H 0.217162 4 H 0.201420 5 C -0.488083 6 H 0.217158 7 H 0.217191 8 H 0.201426 9 C -0.488085 10 H 0.217167 11 H 0.217175 12 H 0.201418 13 S 0.556974 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147659 5 C 0.147692 9 C 0.147676 13 S 0.556974 Electronic spatial extent (au): = 413.9849 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8881 YY= -22.8902 ZZ= -30.6372 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5837 YY= 2.5816 ZZ= -5.1653 XY= -0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2604 YYY= -1.9874 ZZZ= 5.4641 XYY= -2.2584 XXY= 1.9858 XXZ= -0.7830 XZZ= -0.0013 YZZ= 0.0021 YYZ= -0.7843 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2427 YYYY= -194.2121 ZZZZ= -76.3831 XXXY= 0.0007 XXXZ= 1.9462 YYYX= -0.0048 YYYZ= -1.7058 ZZZX= -0.0016 ZZZY= 0.0025 XXYY= -64.7369 XXZZ= -50.5234 YYZZ= -50.5150 XXYZ= 1.6998 YYXZ= -1.9434 ZZXY= 0.0043 N-N= 1.859348773742D+02 E-N=-1.583493895688D+03 KE= 5.151292206531D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\17- Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine\\S(CH3)3+ opt\\1,1\C,-0.9702951024,1.9860715135,-1.4238406608\H ,-1.3202371706,1.4781664227,-2.3244581262\H,-1.316969958,3.0211048011, -1.4325651133\H,0.1169568446,1.9366829555,-1.3423986847\C,-0.967791865 7,1.9844257101,1.4240951257\H,-1.3134190744,3.0197943871,1.433789911\H ,-1.3172396264,1.4763503503,2.3248140492\H,0.1192735724,1.9339531356,1 .3413046296\C,-0.9731449292,-0.4811162021,-0.001585776\H,-1.3213518417 ,-1.0066308164,0.8895537663\H,-1.3233899372,-1.0054603106,-0.892619681 1\H,0.1142547178,-0.3877255658,-0.0028144531\S,-1.756984849,1.16444101 9,0.0003685933\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.6832755\RMS D=7.777e-09\RMSF=1.427e-05\Dipole=0.3797766,-0.0006352,-0.0003079\Quad rupole=-3.8402894,1.9202082,1.9200812,0.0096608,0.0047884,0.0007659\PG =C01 [X(C3H9S1)]\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 13 minutes 10.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:22:02 2014.