Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89337/Gau-21025.inp" -scrdir="/home/scan-user-1/run/89337/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21026. 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 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644056.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------- scation ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.07076 0.10939 0. H -0.42903 -0.39557 0.87267 H -0.42584 -0.39444 -0.87463 H 0.99923 0.10938 0.00196 C -0.07293 2.18751 1.20159 H -0.42959 3.19632 1.20159 H -0.43121 1.68255 2.07426 H 0.99706 2.18749 1.20355 C -0.06855 2.18906 -1.1989 H -0.42362 1.68523 -2.07353 H -0.4252 3.19787 -1.1989 H 1.00145 2.18905 -1.19695 S -0.56075 1.49533 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) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 60.0 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.9999 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9999 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.0001 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.9999 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 59.9999 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0001 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 60.0 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 180.0 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 180.0 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 60.0 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 -0.070764 0.109392 0.000000 2 1 0 -0.429033 -0.395570 0.872672 3 1 0 -0.425840 -0.394442 -0.874628 4 1 0 0.999234 0.109378 0.001955 5 6 0 -0.072935 2.187509 1.201592 6 1 0 -0.429588 3.196320 1.201591 7 1 0 -0.431205 1.682547 2.074263 8 1 0 0.997064 2.187494 1.203549 9 6 0 -0.068546 2.189061 -1.198904 10 1 0 -0.423621 1.685227 -2.073532 11 1 0 -0.425201 3.197871 -1.198904 12 1 0 1.001452 2.189047 -1.196948 13 16 0 -0.560748 1.495327 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 2.628173 3.331921 2.628174 0.000000 6 H 3.331921 3.606919 4.147802 3.606919 1.070000 7 H 2.628174 2.400499 3.606919 2.969086 1.070000 8 H 2.628173 2.969083 3.606919 2.400499 1.070000 9 C 2.400500 3.331921 2.628174 2.628174 2.400500 10 H 2.628174 3.606919 2.400499 2.969084 3.331922 11 H 3.331921 4.147802 3.606919 3.606919 2.628175 12 H 2.628174 3.606919 2.969085 2.400500 2.628175 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 2.628174 3.331922 2.628176 0.000000 10 H 3.606919 4.147802 3.606920 1.070000 0.000000 11 H 2.400500 3.606919 2.969087 1.070000 1.747303 12 H 2.969084 3.606920 2.400502 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 -0.157444 1.385928 -0.001184 2 1 0 0.197623 1.890896 0.872793 3 1 0 0.200818 1.889767 -0.874507 4 1 0 -1.227443 1.385925 -0.003140 5 6 0 -0.159634 -0.692189 1.200408 6 1 0 0.197032 -1.700994 1.201711 7 1 0 0.195435 -0.187221 2.074383 8 1 0 -1.229633 -0.692191 1.198453 9 6 0 -0.155246 -0.693741 -1.200088 10 1 0 0.203016 -0.189901 -2.073411 11 1 0 0.201422 -1.702545 -1.198784 12 1 0 -1.225244 -0.693744 -1.202044 13 16 0 0.332558 0.000001 0.000608 --------------------------------------------------------------------- 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 218.1826464034 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=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.448607705 A.U. after 13 cycles NFock= 13 Conv=0.29D-09 -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 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99948 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75176 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65296 -0.65296 -0.61992 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09721 -0.09721 -0.08660 -0.08660 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02769 0.01626 0.01627 Alpha virt. eigenvalues -- 0.02395 0.04259 0.14059 0.18725 0.18725 Alpha virt. eigenvalues -- 0.20358 0.26478 0.26478 0.41062 0.42346 Alpha virt. eigenvalues -- 0.42346 0.49409 0.49409 0.49413 0.53958 Alpha virt. eigenvalues -- 0.53958 0.59974 0.64451 0.64797 0.64797 Alpha virt. eigenvalues -- 0.65607 0.69277 0.75202 0.75202 0.77392 Alpha virt. eigenvalues -- 0.77392 0.78777 1.02547 1.08354 1.08354 Alpha virt. eigenvalues -- 1.23868 1.23868 1.25315 1.32612 1.32612 Alpha virt. eigenvalues -- 1.45640 1.45640 1.57584 1.80838 1.80838 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87983 1.87983 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14659 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25059 2.25059 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31572 2.46938 2.46938 2.48160 2.64177 Alpha virt. eigenvalues -- 2.64177 2.67218 2.71414 2.71414 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05843 3.20624 3.21084 Alpha virt. eigenvalues -- 3.21084 3.21257 3.30711 3.30712 3.83203 Alpha virt. eigenvalues -- 4.31903 4.31903 4.32403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225462 0.401112 0.401112 0.349289 -0.053909 0.007530 2 H 0.401112 0.450698 -0.003227 -0.022777 0.000718 0.000324 3 H 0.401112 -0.003227 0.450698 -0.022777 0.007530 -0.000161 4 H 0.349289 -0.022777 -0.022777 0.547532 -0.018844 -0.000372 5 C -0.053909 0.000718 0.007530 -0.018844 5.225466 0.401113 6 H 0.007530 0.000324 -0.000161 -0.000372 0.401113 0.450698 7 H 0.000718 0.004600 0.000324 -0.002351 0.401112 -0.003227 8 H -0.018844 -0.002351 -0.000372 0.016298 0.349289 -0.022778 9 C -0.053909 0.007530 0.000718 -0.018844 -0.053907 0.000718 10 H 0.000718 0.000324 0.004600 -0.002351 0.007530 0.000324 11 H 0.007530 -0.000161 0.000324 -0.000372 0.000718 0.004600 12 H -0.018844 -0.000372 -0.002351 0.016298 -0.018844 -0.002351 13 S 0.234694 -0.059152 -0.059151 -0.021574 0.234689 -0.059152 7 8 9 10 11 12 1 C 0.000718 -0.018844 -0.053909 0.000718 0.007530 -0.018844 2 H 0.004600 -0.002351 0.007530 0.000324 -0.000161 -0.000372 3 H 0.000324 -0.000372 0.000718 0.004600 0.000324 -0.002351 4 H -0.002351 0.016298 -0.018844 -0.002351 -0.000372 0.016298 5 C 0.401112 0.349289 -0.053907 0.007530 0.000718 -0.018844 6 H -0.003227 -0.022778 0.000718 0.000324 0.004600 -0.002351 7 H 0.450697 -0.022778 0.007530 -0.000161 0.000324 -0.000372 8 H -0.022778 0.547532 -0.018844 -0.000372 -0.002351 0.016298 9 C 0.007530 -0.018844 5.225467 0.401112 0.401113 0.349289 10 H -0.000161 -0.000372 0.401112 0.450697 -0.003227 -0.022778 11 H 0.000324 -0.002351 0.401113 -0.003227 0.450698 -0.022778 12 H -0.000372 0.016298 0.349289 -0.022778 -0.022778 0.547532 13 S -0.059151 -0.021572 0.234689 -0.059151 -0.059152 -0.021572 13 1 C 0.234694 2 H -0.059152 3 H -0.059151 4 H -0.021574 5 C 0.234689 6 H -0.059152 7 H -0.059151 8 H -0.021572 9 C 0.234689 10 H -0.059151 11 H -0.059152 12 H -0.021572 13 S 15.146512 Mulliken charges: 1 1 C -0.482660 2 H 0.222734 3 H 0.222734 4 H 0.180845 5 C -0.482662 6 H 0.222735 7 H 0.222735 8 H 0.180844 9 C -0.482662 10 H 0.222735 11 H 0.222735 12 H 0.180844 13 S 0.569043 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143653 5 C 0.143652 9 C 0.143652 13 S 0.569043 Electronic spatial extent (au): = 319.7860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7373 Y= 0.0000 Z= -0.0013 Tot= 0.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0642 YY= -23.4194 ZZ= -23.4194 XY= 0.0000 XZ= -0.0140 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0965 YY= 2.5482 ZZ= 2.5482 XY= 0.0000 XZ= -0.0140 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3543 YYY= 0.3029 ZZZ= 0.0135 XYY= 2.3453 XXY= 0.0000 XXZ= -0.0165 XZZ= 2.3453 YZZ= -0.3028 YYZ= 0.0037 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4405 YYYY= -149.5766 ZZZZ= -149.5764 XXXY= 0.0002 XXXZ= 0.0985 YYYX= -1.3828 YYYZ= -0.0025 ZZZX= 0.0581 ZZZY= 0.0076 XXYY= -38.7688 XXZZ= -38.7687 YYZZ= -49.8588 XXYZ= -0.0051 YYXZ= 0.0229 ZZXY= 1.3829 N-N= 2.181826464034D+02 E-N=-1.648896526670D+03 KE= 5.177449117161D+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 0.094606712 -0.246270055 0.000013434 2 1 -0.003135388 -0.015812074 0.009902798 3 1 -0.003099188 -0.015799589 -0.009934516 4 1 0.025711205 -0.014634462 0.000037584 5 6 0.094222834 0.122986908 0.213520135 6 1 -0.003134894 0.016489038 0.008734942 7 1 -0.003153172 -0.000696696 0.018646189 8 1 0.025682988 0.007311221 0.012727092 9 6 0.095002458 0.123263273 -0.213014894 10 1 -0.003084991 -0.000672619 -0.018658519 11 1 -0.003102959 0.016500334 -0.008725106 12 1 0.025729447 0.007326783 -0.012623644 13 16 -0.342245053 0.000007938 -0.000625494 ------------------------------------------------------------------- Cartesian Forces: Max 0.342245053 RMS 0.092083306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313813436 RMS 0.076898813 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=-2.69620541D-01 EMin= 4.73556873D-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)= 0.08802908 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 2.03760 R3 2.02201 0.02571 0.00000 0.02416 0.02416 2.04617 R4 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R5 2.02201 0.01659 0.00000 0.01559 0.01559 2.03760 R6 2.02201 0.01659 0.00000 0.01559 0.01559 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 2.04616 R12 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 A1 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89498 A2 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A3 1.91063 0.00704 0.00000 0.00972 0.00961 1.92025 A4 1.91063 -0.01101 0.00000 -0.01512 -0.01529 1.89534 A5 1.91063 0.00704 0.00000 0.00972 0.00961 1.92025 A6 1.91063 0.01858 0.00000 0.02643 0.02625 1.93689 A7 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A8 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A9 1.91063 0.00704 0.00000 0.00972 0.00961 1.92025 A10 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A11 1.91063 0.00705 0.00000 0.00973 0.00962 1.92025 A12 1.91063 0.01858 0.00000 0.02643 0.02626 1.93689 A13 1.91063 -0.01064 0.00000 -0.01563 -0.01566 1.89497 A14 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A15 1.91063 0.00705 0.00000 0.00973 0.00962 1.92025 A16 1.91063 -0.01102 0.00000 -0.01512 -0.01529 1.89534 A17 1.91063 0.00704 0.00000 0.00972 0.00961 1.92025 A18 1.91063 0.01858 0.00000 0.02643 0.02625 1.93689 A19 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A20 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A21 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 D1 1.04720 0.00388 0.00000 0.00662 0.00667 1.05387 D2 3.14159 0.00052 0.00000 0.00062 0.00068 -3.14092 D3 3.14159 -0.00052 0.00000 -0.00062 -0.00068 3.14092 D4 -1.04720 -0.00388 0.00000 -0.00662 -0.00667 -1.05387 D5 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D6 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D7 3.14159 0.00052 0.00000 0.00062 0.00067 -3.14092 D8 1.04720 0.00388 0.00000 0.00662 0.00667 1.05387 D9 -1.04720 -0.00388 0.00000 -0.00662 -0.00668 -1.05388 D10 3.14159 -0.00053 0.00000 -0.00062 -0.00068 3.14091 D11 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D12 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D13 1.04720 0.00388 0.00000 0.00662 0.00668 1.05387 D14 3.14159 0.00053 0.00000 0.00062 0.00068 -3.14091 D15 3.14159 -0.00052 0.00000 -0.00062 -0.00067 3.14092 D16 -1.04720 -0.00388 0.00000 -0.00662 -0.00667 -1.05387 D17 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D18 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 Item Value Threshold Converged? Maximum Force 0.313813 0.000015 NO RMS Force 0.076899 0.000010 NO Maximum Displacement 0.202152 0.000060 NO RMS Displacement 0.087994 0.000040 NO Predicted change in Energy=-1.257623D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071304 0.028184 -0.000054 2 1 0 -0.429187 -0.491233 0.874445 3 1 0 -0.425987 -0.490102 -0.876525 4 1 0 1.011172 0.002404 0.001908 5 6 0 -0.073602 2.228066 1.271944 6 1 0 -0.429886 3.245686 1.283548 7 1 0 -0.431506 1.728738 2.158060 8 1 0 1.008832 2.240922 1.296248 9 6 0 -0.068956 2.229708 -1.269206 10 1 0 -0.423616 1.731526 -2.157269 11 1 0 -0.425199 3.247343 -1.280798 12 1 0 1.013560 2.242593 -1.289534 13 16 0 -0.594051 1.495326 -0.000061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078249 0.000000 3 H 1.078249 1.750973 0.000000 4 H 1.082785 1.754888 1.754888 0.000000 5 C 2.541154 2.771106 3.482604 2.782678 0.000000 6 H 3.482604 3.759245 4.315326 3.773345 1.078250 7 H 2.771116 2.564360 3.759253 3.116174 1.078251 8 H 2.782679 3.116165 3.773346 2.585785 1.082783 9 C 2.541154 3.482603 2.771107 2.782677 2.541155 10 H 2.771115 3.759252 2.564360 3.116172 3.482609 11 H 3.482604 4.315325 3.759245 3.773344 2.771108 12 H 2.782678 3.773344 3.116166 2.585783 2.782679 13 S 1.557489 2.176777 2.176777 2.192160 1.557489 6 7 8 9 10 6 H 0.000000 7 H 1.750972 0.000000 8 H 1.754886 1.754886 0.000000 9 C 2.771107 3.482609 2.782680 0.000000 10 H 3.759247 4.315337 3.773351 1.078251 0.000000 11 H 2.564351 3.759248 3.116167 1.078250 1.750972 12 H 3.116165 3.773350 2.585788 1.082783 1.754886 13 S 2.176777 2.176783 2.192160 1.557489 2.176783 11 12 13 11 H 0.000000 12 H 1.754886 0.000000 13 S 2.176778 2.192159 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 0.189635 1.454829 -0.168708 2 1 0 -0.611444 2.082493 0.187568 3 1 0 1.124842 1.856171 0.187570 4 1 0 0.192966 1.480379 -1.251187 5 6 0 -1.354736 -0.563185 -0.168709 6 1 0 -1.497769 -1.570773 0.187567 7 1 0 -2.169919 0.046051 0.187569 8 1 0 -1.378531 -0.573077 -1.251185 9 6 0 1.165102 -0.891642 -0.168708 10 1 0 2.109219 -0.511727 0.187568 11 1 0 1.045070 -1.902228 0.187568 12 1 0 1.185565 -0.907302 -1.251185 13 16 0 0.000000 0.000000 0.354056 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6286595 7.6286492 4.4837587 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 207.9441095924 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= 0.706282 0.045524 0.704992 0.045609 Ang= 90.13 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=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.573750665 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -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 0.065802119 -0.139176850 0.000039004 2 1 -0.003758669 -0.008093394 0.006600883 3 1 -0.003733949 -0.008083744 -0.006625561 4 1 0.012863088 -0.008456087 0.000018184 5 6 0.065577758 0.069523674 0.120704475 6 1 -0.003752537 0.009768630 0.003696925 7 1 -0.003765661 -0.001687736 0.010303994 8 1 0.012849094 0.004221176 0.007343614 9 6 0.066020659 0.069667746 -0.120371468 10 1 -0.003727775 -0.001676590 -0.010318084 11 1 -0.003738025 0.009773461 -0.003698647 12 1 0.012875700 0.004233834 -0.007293362 13 16 -0.213511802 -0.000014120 -0.000399957 ------------------------------------------------------------------- Cartesian Forces: Max 0.213511802 RMS 0.055039043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178203636 RMS 0.043669738 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)= 0.11625141 RMS(Int)= 0.03176794 Iteration 2 RMS(Cart)= 0.05994532 RMS(Int)= 0.00048139 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00048126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048126 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 2.06877 R2 2.03760 0.01050 0.03118 0.00000 0.03118 2.06877 R3 2.04617 0.01306 0.04832 0.00000 0.04832 2.09449 R4 2.94323 0.17819 0.33066 0.00000 0.33066 3.27389 R5 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 R6 2.03760 0.01050 0.03118 0.00000 0.03118 2.06878 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 2.04616 0.01306 0.04831 0.00000 0.04831 2.09448 R12 2.94323 0.17820 0.33066 0.00000 0.33066 3.27389 A1 1.89498 -0.00454 -0.03131 0.00000 -0.03143 1.86354 A2 1.89534 -0.00490 -0.03058 0.00000 -0.03152 1.86382 A3 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A4 1.89534 -0.00490 -0.03058 0.00000 -0.03152 1.86382 A5 1.92025 0.00112 0.01923 0.00000 0.01863 1.93888 A6 1.93689 0.01162 0.05250 0.00000 0.05148 1.98837 A7 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A8 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A9 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A10 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A11 1.92025 0.00113 0.01924 0.00000 0.01865 1.93890 A12 1.93689 0.01160 0.05251 0.00000 0.05149 1.98837 A13 1.89497 -0.00454 -0.03132 0.00000 -0.03144 1.86353 A14 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A15 1.92025 0.00113 0.01924 0.00000 0.01865 1.93890 A16 1.89534 -0.00490 -0.03059 0.00000 -0.03153 1.86381 A17 1.92025 0.00113 0.01923 0.00000 0.01863 1.93888 A18 1.93689 0.01161 0.05251 0.00000 0.05148 1.98837 A19 1.90817 -0.00226 -0.00492 0.00000 -0.00498 1.90319 A20 1.90817 -0.00226 -0.00492 0.00000 -0.00498 1.90319 A21 1.90817 -0.00227 -0.00492 0.00000 -0.00498 1.90319 D1 1.05387 0.00485 0.01335 0.00000 0.01365 1.06752 D2 -3.14092 -0.00065 0.00135 0.00000 0.00167 -3.13924 D3 3.14092 0.00065 -0.00135 0.00000 -0.00167 3.13924 D4 -1.05387 -0.00485 -0.01335 0.00000 -0.01365 -1.06752 D5 -1.04420 0.00275 0.00600 0.00000 0.00599 -1.03821 D6 1.04420 -0.00275 -0.00600 0.00000 -0.00599 1.03821 D7 -3.14092 -0.00065 0.00135 0.00000 0.00167 -3.13925 D8 1.05387 0.00484 0.01335 0.00000 0.01365 1.06752 D9 -1.05388 -0.00484 -0.01335 0.00000 -0.01366 -1.06753 D10 3.14091 0.00065 -0.00136 0.00000 -0.00168 3.13924 D11 1.04420 -0.00274 -0.00600 0.00000 -0.00599 1.03821 D12 -1.04420 0.00274 0.00600 0.00000 0.00599 -1.03821 D13 1.05387 0.00485 0.01335 0.00000 0.01366 1.06753 D14 -3.14091 -0.00065 0.00136 0.00000 0.00168 -3.13924 D15 3.14092 0.00065 -0.00135 0.00000 -0.00167 3.13925 D16 -1.05387 -0.00484 -0.01334 0.00000 -0.01365 -1.06752 D17 -1.04420 0.00274 0.00600 0.00000 0.00599 -1.03821 D18 1.04420 -0.00275 -0.00600 0.00000 -0.00599 1.03821 Item Value Threshold Converged? Maximum Force 0.178204 0.000015 NO RMS Force 0.043670 0.000010 NO Maximum Displacement 0.404552 0.000060 NO RMS Displacement 0.175618 0.000040 NO Predicted change in Energy=-4.357891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071828 -0.133758 -0.000160 2 1 0 -0.429024 -0.681920 0.877565 3 1 0 -0.425813 -0.680785 -0.879892 4 1 0 1.033784 -0.211676 0.001810 5 6 0 -0.074380 2.308941 1.412238 6 1 0 -0.430013 3.343730 1.447125 7 1 0 -0.431637 1.821172 2.324889 8 1 0 1.031103 2.347842 1.481758 9 6 0 -0.069221 2.310764 -1.409397 10 1 0 -0.423137 1.824176 -2.323978 11 1 0 -0.424727 3.345598 -1.444248 12 1 0 1.036509 2.349750 -1.474822 13 16 0 -0.661347 1.495325 -0.000183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094748 0.000000 3 H 1.094748 1.757460 0.000000 4 H 1.108356 1.768583 1.768583 0.000000 5 C 2.821640 3.058905 3.783627 3.093678 0.000000 6 H 3.783629 4.065741 4.648844 4.107621 1.094751 7 H 3.058933 2.891405 4.065766 3.417108 1.094752 8 H 3.093684 3.417086 4.107625 2.956584 1.108350 9 C 2.821639 3.783624 3.058906 3.093676 2.821641 10 H 3.058930 4.065763 2.891405 3.417104 3.783641 11 H 3.783629 4.648842 4.065743 4.107619 3.058907 12 H 3.093679 4.107619 3.417085 2.956577 3.093680 13 S 1.732467 2.358985 2.358987 2.405686 1.732466 6 7 8 9 10 6 H 0.000000 7 H 1.757457 0.000000 8 H 1.768574 1.768576 0.000000 9 C 3.058906 3.783641 3.093682 0.000000 10 H 4.065748 4.648876 4.107635 1.094752 0.000000 11 H 2.891378 4.065749 3.417085 1.094751 1.757457 12 H 3.417083 4.107633 2.956586 1.108350 1.768576 13 S 2.358987 2.359006 2.405686 1.732466 2.359006 11 12 13 11 H 0.000000 12 H 1.768575 0.000000 13 S 2.358988 2.405684 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 0.318168 1.597704 -0.191844 2 1 0 -0.436692 2.306378 0.163740 3 1 0 1.286925 1.963138 0.163742 4 1 0 0.333384 1.674108 -1.297458 5 6 0 -1.542735 -0.523309 -0.191844 6 1 0 -1.779034 -1.531378 0.163738 7 1 0 -2.343609 0.132926 0.163738 8 1 0 -1.616518 -0.548339 -1.297452 9 6 0 1.224568 -1.074390 -0.191843 10 1 0 2.215741 -0.775022 0.163738 11 1 0 1.056663 -2.096079 0.163738 12 1 0 1.283133 -1.125772 -1.297452 13 16 0 0.000000 0.000001 0.397695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2888984 6.2888818 3.6709722 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 190.3423176543 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= 0.999440 0.000000 0.000000 0.033469 Ang= 3.84 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=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.667843549 A.U. after 13 cycles NFock= 13 Conv=0.20D-09 -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 0.037050693 -0.038805910 0.000038109 2 1 -0.004335414 0.006096719 0.000822255 3 1 -0.004332348 0.006098466 -0.000830467 4 1 -0.007252876 0.004320617 -0.000011966 5 6 0.036990427 0.019373483 0.033681123 6 1 -0.004322801 -0.002331500 -0.005703034 7 1 -0.004325136 -0.003762199 -0.004882332 8 1 -0.007248194 -0.002163118 -0.003763268 9 6 0.037112272 0.019423802 -0.033523906 10 1 -0.004343461 -0.003767623 0.004860920 11 1 -0.004343582 -0.002338193 0.005685376 12 1 -0.007258916 -0.002168492 0.003729700 13 16 -0.063390663 0.000023947 -0.000102510 ------------------------------------------------------------------- Cartesian Forces: Max 0.063390663 RMS 0.018402535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028152130 RMS 0.008456034 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 --- 0.17535 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=-1.27862922D-02 EMin= 4.73556873D-02 Quartic linear search produced a step of 0.27197. Iteration 1 RMS(Cart)= 0.02834574 RMS(Int)= 0.00292979 Iteration 2 RMS(Cart)= 0.00398525 RMS(Int)= 0.00126476 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00126475 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06877 -0.00098 0.00848 -0.00468 0.00380 2.07257 R2 2.06877 -0.00098 0.00848 -0.00469 0.00379 2.07257 R3 2.09449 -0.00754 0.01314 -0.02487 -0.01172 2.08276 R4 3.27389 0.02815 0.08993 0.02344 0.11337 3.38726 R5 2.06878 -0.00098 0.00848 -0.00468 0.00380 2.07258 R6 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R7 2.09448 -0.00754 0.01314 -0.02489 -0.01175 2.08273 R8 3.27389 0.02813 0.08993 0.02340 0.11333 3.38722 R9 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07258 R10 2.06878 -0.00098 0.00848 -0.00469 0.00379 2.07257 R11 2.09448 -0.00754 0.01314 -0.02487 -0.01173 2.08275 R12 3.27389 0.02814 0.08993 0.02342 0.11335 3.38723 A1 1.86354 0.00639 -0.00855 0.03594 0.02527 1.88881 A2 1.86382 0.00634 -0.00857 0.04643 0.03778 1.90160 A3 1.93888 -0.00827 0.00507 -0.05762 -0.05355 1.88532 A4 1.86382 0.00634 -0.00857 0.04642 0.03777 1.90159 A5 1.93888 -0.00827 0.00507 -0.05760 -0.05353 1.88534 A6 1.98837 -0.00105 0.01400 -0.00386 0.01006 1.99843 A7 1.86353 0.00639 -0.00855 0.03594 0.02526 1.88879 A8 1.86381 0.00635 -0.00857 0.04647 0.03781 1.90162 A9 1.93888 -0.00827 0.00507 -0.05763 -0.05356 1.88531 A10 1.86381 0.00635 -0.00857 0.04647 0.03782 1.90163 A11 1.93890 -0.00827 0.00507 -0.05765 -0.05358 1.88532 A12 1.98837 -0.00106 0.01400 -0.00388 0.01004 1.99842 A13 1.86353 0.00639 -0.00855 0.03594 0.02527 1.88880 A14 1.86381 0.00634 -0.00857 0.04644 0.03778 1.90159 A15 1.93890 -0.00827 0.00507 -0.05765 -0.05358 1.88532 A16 1.86381 0.00634 -0.00857 0.04647 0.03782 1.90163 A17 1.93888 -0.00827 0.00507 -0.05761 -0.05354 1.88534 A18 1.98837 -0.00106 0.01400 -0.00387 0.01005 1.99842 A19 1.90319 -0.00322 -0.00136 -0.04604 -0.05127 1.85192 A20 1.90319 -0.00322 -0.00136 -0.04610 -0.05133 1.85186 A21 1.90319 -0.00321 -0.00136 -0.04597 -0.05120 1.85199 D1 1.06752 0.00520 0.00371 0.06973 0.07192 1.13944 D2 -3.13924 -0.00245 0.00046 -0.03982 -0.03958 3.10436 D3 3.13924 0.00245 -0.00046 0.03980 0.03957 -3.10437 D4 -1.06752 -0.00520 -0.00371 -0.06974 -0.07193 -1.13945 D5 -1.03821 0.00383 0.00163 0.05477 0.05575 -0.98246 D6 1.03821 -0.00383 -0.00163 -0.05477 -0.05575 0.98246 D7 -3.13925 -0.00246 0.00045 -0.03983 -0.03960 3.10434 D8 1.06752 0.00520 0.00371 0.06980 0.07199 1.13951 D9 -1.06753 -0.00520 -0.00371 -0.06978 -0.07198 -1.13951 D10 3.13924 0.00246 -0.00046 0.03984 0.03961 -3.10434 D11 1.03821 -0.00383 -0.00163 -0.05481 -0.05579 0.98242 D12 -1.03821 0.00383 0.00163 0.05481 0.05579 -0.98241 D13 1.06753 0.00520 0.00371 0.06976 0.07195 1.13948 D14 -3.13924 -0.00246 0.00046 -0.03982 -0.03959 3.10436 D15 3.13925 0.00245 -0.00045 0.03982 0.03959 -3.10435 D16 -1.06752 -0.00520 -0.00371 -0.06977 -0.07196 -1.13947 D17 -1.03821 0.00383 0.00163 0.05483 0.05581 -0.98240 D18 1.03821 -0.00383 -0.00163 -0.05475 -0.05573 0.98248 Item Value Threshold Converged? Maximum Force 0.028152 0.000015 NO RMS Force 0.008456 0.000010 NO Maximum Displacement 0.158811 0.000060 NO RMS Displacement 0.028725 0.000040 NO Predicted change in Energy=-7.217255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054953 -0.158770 -0.000166 2 1 0 -0.429845 -0.682840 0.887351 3 1 0 -0.426626 -0.681675 -0.889717 4 1 0 1.046625 -0.194279 0.001804 5 6 0 -0.057560 2.321461 1.434024 6 1 0 -0.430852 3.352699 1.443108 7 1 0 -0.432529 1.813124 2.330611 8 1 0 1.043944 2.339153 1.466788 9 6 0 -0.052314 2.323288 -1.431074 10 1 0 -0.424015 1.816103 -2.329675 11 1 0 -0.425531 3.354551 -1.440217 12 1 0 1.049311 2.340965 -1.459820 13 16 0 -0.745386 1.495380 -0.000311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096758 0.000000 3 H 1.096755 1.777071 0.000000 4 H 1.102151 1.789650 1.789646 0.000000 5 C 2.865040 3.076243 3.815076 3.098294 0.000000 6 H 3.815070 4.073627 4.660286 4.103821 1.096760 7 H 3.076272 2.883200 4.073643 3.411876 1.096757 8 H 3.098249 3.411779 4.103790 2.926510 1.102134 9 C 2.864982 3.815026 3.076195 3.098217 2.865103 10 H 3.076190 4.073573 2.883119 3.411775 3.815115 11 H 3.815036 4.660269 4.073594 4.103761 3.076351 12 H 3.098171 4.103718 3.411709 2.926399 3.098366 13 S 1.792459 2.373215 2.373229 2.462976 1.792437 6 7 8 9 10 6 H 0.000000 7 H 1.777063 0.000000 8 H 1.789655 1.789656 0.000000 9 C 3.076346 3.815115 3.098329 0.000000 10 H 4.073704 4.660294 4.103854 1.096760 0.000000 11 H 2.883331 4.073719 3.411901 1.096758 1.777065 12 H 3.411962 4.103880 2.926613 1.102142 1.789642 13 S 2.373189 2.373191 2.462932 1.792447 2.373200 11 12 13 11 H 0.000000 12 H 1.789665 0.000000 13 S 2.373216 2.462949 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 0.403424 1.604165 -0.232120 2 1 0 -0.330626 2.328542 0.141142 3 1 0 1.392787 1.895150 0.141191 4 1 0 0.412117 1.638600 -1.333699 5 6 0 -1.590994 -0.452713 -0.232165 6 1 0 -1.851315 -1.450603 0.141104 7 1 0 -2.337669 0.258611 0.141158 8 1 0 -1.625112 -0.462390 -1.333728 9 6 0 1.187611 -1.151406 -0.232144 10 1 0 2.181927 -0.877869 0.141212 11 1 0 0.944964 -2.153754 0.141083 12 1 0 1.213159 -1.176030 -1.333715 13 16 0 -0.000030 -0.000033 0.458302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9938879 5.9934316 3.5949091 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 186.6238651418 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= 0.999690 -0.000010 0.000008 0.024892 Ang= -2.85 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=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.680130620 A.U. after 12 cycles NFock= 12 Conv=0.31D-09 -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 0.012833362 -0.015881445 0.000016184 2 1 -0.001012960 0.003214065 -0.001840407 3 1 -0.001022445 0.003214179 0.001838441 4 1 -0.005795616 0.005331466 -0.000006867 5 6 0.012803099 0.007927591 0.013774644 6 1 -0.001011074 -0.003199087 -0.001866270 7 1 -0.001008070 -0.000013115 -0.003706955 8 1 -0.005778366 -0.002664200 -0.004627175 9 6 0.012852871 0.007950074 -0.013721506 10 1 -0.001023849 -0.000016280 0.003703535 11 1 -0.001017959 -0.003201323 0.001860168 12 1 -0.005795704 -0.002663940 0.004604424 13 16 -0.015023289 0.000002014 -0.000028216 ------------------------------------------------------------------- Cartesian Forces: Max 0.015881445 RMS 0.006698849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006238360 RMS 0.003400688 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 0.16493 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=-2.66829291D-03 EMin= 4.73556872D-02 Quartic linear search produced a step of 0.48793. Iteration 1 RMS(Cart)= 0.04929579 RMS(Int)= 0.00276274 Iteration 2 RMS(Cart)= 0.00308368 RMS(Int)= 0.00135978 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00135978 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135978 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 -0.00665 2.06592 R2 2.07257 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R3 2.08276 -0.00596 -0.00572 -0.01356 -0.01928 2.06348 R4 3.38726 0.00573 0.05532 0.00019 0.05551 3.44276 R5 2.07258 -0.00268 0.00185 -0.00850 -0.00665 2.06592 R6 2.07257 -0.00268 0.00185 -0.00851 -0.00666 2.06591 R7 2.08273 -0.00596 -0.00573 -0.01352 -0.01926 2.06347 R8 3.38722 0.00573 0.05530 0.00019 0.05549 3.44270 R9 2.07258 -0.00268 0.00185 -0.00851 -0.00665 2.06592 R10 2.07257 -0.00268 0.00185 -0.00851 -0.00666 2.06591 R11 2.08275 -0.00596 -0.00572 -0.01353 -0.01925 2.06349 R12 3.38723 0.00573 0.05531 0.00019 0.05550 3.44273 A1 1.88881 0.00207 0.01233 0.00483 0.01573 1.90454 A2 1.90160 0.00433 0.01843 0.02026 0.03818 1.93978 A3 1.88532 -0.00209 -0.02613 0.00442 -0.02259 1.86274 A4 1.90159 0.00434 0.01843 0.02029 0.03820 1.93980 A5 1.88534 -0.00210 -0.02612 0.00437 -0.02262 1.86272 A6 1.99843 -0.00624 0.00491 -0.05197 -0.04756 1.95087 A7 1.88879 0.00207 0.01233 0.00483 0.01574 1.90453 A8 1.90162 0.00433 0.01845 0.02025 0.03819 1.93982 A9 1.88531 -0.00210 -0.02614 0.00441 -0.02259 1.86272 A10 1.90163 0.00433 0.01845 0.02024 0.03818 1.93981 A11 1.88532 -0.00210 -0.02614 0.00438 -0.02264 1.86268 A12 1.99842 -0.00624 0.00490 -0.05193 -0.04753 1.95088 A13 1.88880 0.00207 0.01233 0.00483 0.01573 1.90453 A14 1.90159 0.00433 0.01844 0.02028 0.03820 1.93979 A15 1.88532 -0.00210 -0.02615 0.00437 -0.02264 1.86267 A16 1.90163 0.00433 0.01845 0.02023 0.03817 1.93980 A17 1.88534 -0.00210 -0.02612 0.00440 -0.02260 1.86274 A18 1.99842 -0.00623 0.00490 -0.05192 -0.04751 1.95090 A19 1.85192 -0.00187 -0.02502 -0.01752 -0.04719 1.80473 A20 1.85186 -0.00186 -0.02505 -0.01741 -0.04711 1.80475 A21 1.85199 -0.00187 -0.02498 -0.01753 -0.04717 1.80482 D1 1.13944 0.00175 0.03509 0.01228 0.04606 1.18550 D2 3.10436 -0.00198 -0.01931 -0.02261 -0.04143 3.06292 D3 -3.10437 0.00198 0.01931 0.02261 0.04143 -3.06294 D4 -1.13945 -0.00175 -0.03510 -0.01228 -0.04607 -1.18552 D5 -0.98246 0.00186 0.02720 0.01744 0.04375 -0.93871 D6 0.98246 -0.00186 -0.02720 -0.01744 -0.04375 0.93871 D7 3.10434 -0.00197 -0.01932 -0.02257 -0.04141 3.06293 D8 1.13951 0.00175 0.03513 0.01223 0.04605 1.18556 D9 -1.13951 -0.00175 -0.03512 -0.01223 -0.04605 -1.18555 D10 -3.10434 0.00197 0.01933 0.02257 0.04141 -3.06293 D11 0.98242 -0.00186 -0.02722 -0.01743 -0.04375 0.93867 D12 -0.98241 0.00186 0.02722 0.01738 0.04371 -0.93870 D13 1.13948 0.00175 0.03511 0.01225 0.04606 1.18554 D14 3.10436 -0.00198 -0.01932 -0.02263 -0.04146 3.06290 D15 -3.10435 0.00197 0.01932 0.02258 0.04141 -3.06294 D16 -1.13947 -0.00176 -0.03511 -0.01230 -0.04611 -1.18558 D17 -0.98240 0.00186 0.02723 0.01739 0.04373 -0.93867 D18 0.98248 -0.00187 -0.02719 -0.01749 -0.04379 0.93868 Item Value Threshold Converged? Maximum Force 0.006238 0.000015 NO RMS Force 0.003401 0.000010 NO Maximum Displacement 0.189543 0.000060 NO RMS Displacement 0.051212 0.000040 NO Predicted change in Energy=-2.532113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049711 -0.155602 -0.000123 2 1 0 -0.416992 -0.673975 0.889575 3 1 0 -0.413750 -0.672824 -0.891818 4 1 0 1.040495 -0.093977 0.001913 5 6 0 -0.052297 2.319854 1.431257 6 1 0 -0.417938 3.350131 1.434368 7 1 0 -0.419660 1.806782 2.323984 8 1 0 1.038002 2.289017 1.379884 9 6 0 -0.047072 2.321728 -1.428326 10 1 0 -0.411155 1.809797 -2.323054 11 1 0 -0.412708 3.352001 -1.431458 12 1 0 1.043043 2.290848 -1.373023 13 16 0 -0.819988 1.495381 -0.000472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093236 1.781396 0.000000 4 H 1.091948 1.802389 1.802401 0.000000 5 C 2.859500 3.064219 3.805713 3.010614 0.000000 6 H 3.805721 4.060816 4.647077 4.005101 1.093240 7 H 3.064194 2.865605 4.060771 3.337207 1.093233 8 H 3.010597 3.337174 4.005086 2.752720 1.091944 9 C 2.859534 3.805751 3.064251 3.010650 2.859589 10 H 3.064220 4.060806 2.865632 3.337232 3.805758 11 H 3.805754 4.647117 4.060840 4.005136 3.064370 12 H 3.010662 4.005150 3.337238 2.752789 3.010747 13 S 1.821831 2.379222 2.379209 2.446929 1.821800 6 7 8 9 10 6 H 0.000000 7 H 1.781388 0.000000 8 H 1.802413 1.802402 0.000000 9 C 3.064338 3.805761 3.010730 0.000000 10 H 4.060899 4.647047 4.005179 1.093238 0.000000 11 H 2.865832 4.060923 3.337385 1.093235 1.781387 12 H 3.337363 4.005207 2.752912 1.091953 1.802405 13 S 2.379182 2.379144 2.446909 1.821816 2.379157 11 12 13 11 H 0.000000 12 H 1.802407 0.000000 13 S 2.379209 2.446947 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 -0.337839 1.616010 -0.261563 2 1 0 -1.315650 1.940588 0.104091 3 1 0 0.428052 2.305112 0.104106 4 1 0 -0.325232 1.555690 -1.351771 5 6 0 -1.230629 -1.100544 -0.261597 6 1 0 -1.022852 -2.109659 0.104037 7 1 0 -2.210316 -0.781777 0.104134 8 1 0 -1.184729 -1.059408 -1.351800 9 6 0 1.568455 -0.515416 -0.261595 10 1 0 2.338400 0.169130 0.104125 11 1 0 1.782342 -1.523246 0.104045 12 1 0 1.509942 -0.496135 -1.351809 13 16 0 0.000007 -0.000037 0.508711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8987127 5.8983829 3.6358235 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 185.7235266405 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= 0.974521 0.000002 -0.000006 -0.224296 Ang= 25.92 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=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683111290 A.U. after 11 cycles NFock= 11 Conv=0.31D-09 -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 -0.001551167 -0.001672641 0.000002615 2 1 0.000772259 0.000181517 -0.000742967 3 1 0.000772029 0.000176421 0.000746152 4 1 -0.000588155 0.001255876 0.000001373 5 6 -0.001554600 0.000836291 0.001438503 6 1 0.000776009 -0.000735223 0.000219069 7 1 0.000775324 0.000556350 -0.000520840 8 1 -0.000588561 -0.000631279 -0.001090161 9 6 -0.001541943 0.000819761 -0.001440148 10 1 0.000774028 0.000555608 0.000529281 11 1 0.000773669 -0.000733108 -0.000215905 12 1 -0.000599540 -0.000633612 0.001093187 13 16 0.001780649 0.000024039 -0.000020159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780649 RMS 0.000900222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406467 RMS 0.000821344 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 8.0017D-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 0.05330 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 --- 0.17983 0.32224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38380 0.87536 0.87536 RFO step: Lambda=-1.87129168D-04 EMin= 4.73556858D-02 Quartic linear search produced a step of 0.10768. Iteration 1 RMS(Cart)= 0.01514643 RMS(Int)= 0.00019198 Iteration 2 RMS(Cart)= 0.00016608 RMS(Int)= 0.00010600 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.00095 -0.00072 -0.00210 -0.00281 2.06310 R2 2.06592 -0.00095 -0.00072 -0.00209 -0.00281 2.06311 R3 2.06348 -0.00051 -0.00208 -0.00012 -0.00220 2.06128 R4 3.44276 -0.00019 0.00598 -0.00198 0.00400 3.44676 R5 2.06592 -0.00095 -0.00072 -0.00210 -0.00282 2.06311 R6 2.06591 -0.00095 -0.00072 -0.00208 -0.00280 2.06311 R7 2.06347 -0.00052 -0.00207 -0.00014 -0.00221 2.06126 R8 3.44270 -0.00020 0.00598 -0.00199 0.00399 3.44669 R9 2.06592 -0.00095 -0.00072 -0.00210 -0.00281 2.06311 R10 2.06591 -0.00095 -0.00072 -0.00209 -0.00280 2.06311 R11 2.06349 -0.00053 -0.00207 -0.00016 -0.00224 2.06125 R12 3.44273 -0.00023 0.00598 -0.00202 0.00396 3.44669 A1 1.90454 -0.00013 0.00169 0.00085 0.00247 1.90701 A2 1.93978 0.00027 0.00411 -0.00154 0.00250 1.94228 A3 1.86274 0.00103 -0.00243 0.00803 0.00553 1.86826 A4 1.93980 0.00027 0.00411 -0.00156 0.00249 1.94229 A5 1.86272 0.00104 -0.00244 0.00806 0.00556 1.86828 A6 1.95087 -0.00240 -0.00512 -0.01294 -0.01813 1.93274 A7 1.90453 -0.00013 0.00169 0.00085 0.00246 1.90699 A8 1.93982 0.00027 0.00411 -0.00154 0.00251 1.94233 A9 1.86272 0.00104 -0.00243 0.00807 0.00557 1.86829 A10 1.93981 0.00027 0.00411 -0.00157 0.00248 1.94229 A11 1.86268 0.00104 -0.00244 0.00807 0.00556 1.86824 A12 1.95088 -0.00240 -0.00512 -0.01298 -0.01816 1.93273 A13 1.90453 -0.00013 0.00169 0.00086 0.00247 1.90700 A14 1.93979 0.00027 0.00411 -0.00151 0.00254 1.94233 A15 1.86267 0.00104 -0.00244 0.00806 0.00555 1.86822 A16 1.93980 0.00027 0.00411 -0.00151 0.00254 1.94234 A17 1.86274 0.00103 -0.00243 0.00801 0.00550 1.86824 A18 1.95090 -0.00241 -0.00512 -0.01300 -0.01818 1.93272 A19 1.80473 -0.00032 -0.00508 -0.00199 -0.00743 1.79730 A20 1.80475 -0.00031 -0.00507 -0.00192 -0.00736 1.79739 A21 1.80482 -0.00030 -0.00508 -0.00189 -0.00733 1.79748 D1 1.18550 -0.00016 0.00496 -0.00275 0.00213 1.18763 D2 3.06292 -0.00070 -0.00446 -0.00606 -0.01045 3.05247 D3 -3.06294 0.00070 0.00446 0.00606 0.01046 -3.05248 D4 -1.18552 0.00016 -0.00496 0.00275 -0.00213 -1.18764 D5 -0.93871 0.00027 0.00471 0.00166 0.00630 -0.93241 D6 0.93871 -0.00027 -0.00471 -0.00165 -0.00629 0.93243 D7 3.06293 -0.00070 -0.00446 -0.00607 -0.01046 3.05247 D8 1.18556 -0.00016 0.00496 -0.00273 0.00215 1.18770 D9 -1.18555 0.00016 -0.00496 0.00276 -0.00212 -1.18768 D10 -3.06293 0.00070 0.00446 0.00609 0.01049 -3.05244 D11 0.93867 -0.00027 -0.00471 -0.00168 -0.00631 0.93235 D12 -0.93870 0.00027 0.00471 0.00166 0.00629 -0.93241 D13 1.18554 -0.00016 0.00496 -0.00271 0.00217 1.18771 D14 3.06290 -0.00070 -0.00446 -0.00609 -0.01049 3.05241 D15 -3.06294 0.00070 0.00446 0.00610 0.01049 -3.05245 D16 -1.18558 0.00016 -0.00497 0.00271 -0.00217 -1.18775 D17 -0.93867 0.00027 0.00471 0.00168 0.00632 -0.93236 D18 0.93868 -0.00027 -0.00472 -0.00170 -0.00635 0.93234 Item Value Threshold Converged? Maximum Force 0.002406 0.000015 NO RMS Force 0.000821 0.000010 NO Maximum Displacement 0.055497 0.000060 NO RMS Displacement 0.015193 0.000040 NO Predicted change in Energy=-1.225930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052946 -0.152659 -0.000110 2 1 0 -0.409877 -0.675805 0.889178 3 1 0 -0.406573 -0.674722 -0.891354 4 1 0 1.034277 -0.064609 0.001970 5 6 0 -0.055536 2.318375 1.428723 6 1 0 -0.410767 3.350688 1.436277 7 1 0 -0.412534 1.808059 2.325414 8 1 0 1.031812 2.274289 1.354448 9 6 0 -0.050325 2.320276 -1.425852 10 1 0 -0.404030 1.811125 -2.324504 11 1 0 -0.405596 3.352578 -1.433319 12 1 0 1.036741 2.276149 -1.347626 13 16 0 -0.834376 1.495415 -0.000540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091748 0.000000 3 H 1.091751 1.780535 0.000000 4 H 1.090785 1.801744 1.801753 0.000000 5 C 2.854396 3.062969 3.803238 2.983611 0.000000 6 H 3.803246 4.063491 4.649926 3.976134 1.091749 7 H 3.062969 2.869209 4.063476 3.316405 1.091753 8 H 2.983555 3.316323 3.976084 2.701786 1.090773 9 C 2.854497 3.803307 3.063105 2.983742 2.854581 10 H 3.063089 4.063570 2.869383 3.316563 3.803349 11 H 3.803306 4.649933 4.063604 3.976237 3.063234 12 H 2.983676 3.976182 3.316471 2.701956 2.983784 13 S 1.823946 2.384531 2.384546 2.434244 1.823910 6 7 8 9 10 6 H 0.000000 7 H 1.780525 0.000000 8 H 1.801767 1.801743 0.000000 9 C 3.063242 3.803362 2.983824 0.000000 10 H 4.063714 4.649927 3.976286 1.091749 0.000000 11 H 2.869602 4.063700 3.316700 1.091752 1.780531 12 H 3.316629 3.976271 2.702079 1.090769 1.801765 13 S 2.384518 2.384483 2.434193 1.823910 2.384466 11 12 13 11 H 0.000000 12 H 1.801771 0.000000 13 S 2.384484 2.434186 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 -0.456622 1.583499 -0.264452 2 1 0 -1.456819 1.838963 0.090875 3 1 0 0.254002 2.332317 0.090800 4 1 0 -0.432282 1.498900 -1.351679 5 6 0 -1.143149 -1.187108 -0.264496 6 1 0 -0.864385 -2.181110 0.090702 7 1 0 -2.146896 -0.946025 0.090883 8 1 0 -1.082147 -1.123565 -1.351707 9 6 0 1.599710 -0.396313 -0.264530 10 1 0 2.321034 0.342157 0.090814 11 1 0 1.892901 -1.386135 0.090736 12 1 0 1.514196 -0.375077 -1.351735 13 16 0 0.000048 -0.000056 0.516949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8980891 5.8974317 3.6510796 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 185.7869722335 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= 0.999304 -0.000007 -0.000011 -0.037309 Ang= -4.28 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=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -517.683256848 A.U. after 11 cycles NFock= 11 Conv=0.27D-09 -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 -0.001138399 0.000416839 -0.000010828 2 1 0.000372456 0.000004235 0.000046960 3 1 0.000374951 0.000008527 -0.000044067 4 1 0.000280536 0.000024723 0.000002185 5 6 -0.001140496 -0.000198656 -0.000354326 6 1 0.000377182 0.000038399 -0.000026967 7 1 0.000375359 -0.000042130 0.000017226 8 1 0.000292952 -0.000007104 -0.000021319 9 6 -0.001146493 -0.000194211 0.000353176 10 1 0.000377510 -0.000041241 -0.000020211 11 1 0.000377904 0.000037538 0.000026969 12 1 0.000295042 -0.000004696 0.000016024 13 16 0.000301497 -0.000042221 0.000015178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146493 RMS 0.000379571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459545 RMS 0.000233582 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= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 1.4270D+00 1.4779D-01 Trust test= 1.19D+00 RLast= 4.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04729 0.04736 0.04736 0.04739 0.09219 Eigenvalues --- 0.09717 0.09717 0.09717 0.10086 0.10086 Eigenvalues --- 0.15570 0.15573 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16247 Eigenvalues --- 0.17055 0.32474 0.37110 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.39091 0.87536 0.87537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.04558330D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21100 -0.21100 Iteration 1 RMS(Cart)= 0.00518492 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 -0.00008 -0.00059 0.00007 -0.00052 2.06258 R2 2.06311 -0.00009 -0.00059 0.00005 -0.00054 2.06257 R3 2.06128 0.00028 -0.00046 0.00104 0.00057 2.06186 R4 3.44676 -0.00046 0.00084 -0.00173 -0.00089 3.44587 R5 2.06311 -0.00009 -0.00059 0.00007 -0.00053 2.06258 R6 2.06311 -0.00009 -0.00059 0.00005 -0.00054 2.06258 R7 2.06126 0.00029 -0.00047 0.00108 0.00061 2.06188 R8 3.44669 -0.00044 0.00084 -0.00170 -0.00086 3.44583 R9 2.06311 -0.00009 -0.00059 0.00007 -0.00053 2.06258 R10 2.06311 -0.00009 -0.00059 0.00006 -0.00053 2.06258 R11 2.06125 0.00030 -0.00047 0.00109 0.00062 2.06187 R12 3.44669 -0.00042 0.00083 -0.00168 -0.00085 3.44584 A1 1.90701 0.00007 0.00052 0.00154 0.00205 1.90906 A2 1.94228 -0.00021 0.00053 -0.00226 -0.00173 1.94055 A3 1.86826 0.00031 0.00117 0.00143 0.00259 1.87085 A4 1.94229 -0.00021 0.00053 -0.00224 -0.00172 1.94057 A5 1.86828 0.00031 0.00117 0.00142 0.00259 1.87087 A6 1.93274 -0.00021 -0.00382 0.00041 -0.00342 1.92932 A7 1.90699 0.00007 0.00052 0.00155 0.00205 1.90905 A8 1.94233 -0.00022 0.00053 -0.00232 -0.00179 1.94054 A9 1.86829 0.00031 0.00118 0.00145 0.00261 1.87090 A10 1.94229 -0.00021 0.00052 -0.00225 -0.00173 1.94056 A11 1.86824 0.00031 0.00117 0.00145 0.00262 1.87086 A12 1.93273 -0.00021 -0.00383 0.00042 -0.00341 1.92931 A13 1.90700 0.00006 0.00052 0.00153 0.00203 1.90904 A14 1.94233 -0.00022 0.00054 -0.00232 -0.00178 1.94055 A15 1.86822 0.00031 0.00117 0.00148 0.00265 1.87087 A16 1.94234 -0.00022 0.00054 -0.00234 -0.00181 1.94053 A17 1.86824 0.00031 0.00116 0.00148 0.00264 1.87088 A18 1.93272 -0.00020 -0.00384 0.00048 -0.00336 1.92937 A19 1.79730 -0.00016 -0.00157 -0.00145 -0.00304 1.79425 A20 1.79739 -0.00016 -0.00155 -0.00150 -0.00308 1.79431 A21 1.79748 -0.00019 -0.00155 -0.00170 -0.00328 1.79421 D1 1.18763 -0.00004 0.00045 -0.00020 0.00024 1.18787 D2 3.05247 -0.00034 -0.00221 -0.00295 -0.00515 3.04732 D3 -3.05248 0.00034 0.00221 0.00302 0.00523 -3.04725 D4 -1.18764 0.00004 -0.00045 0.00027 -0.00016 -1.18780 D5 -0.93241 0.00015 0.00133 0.00141 0.00274 -0.92967 D6 0.93243 -0.00015 -0.00133 -0.00133 -0.00265 0.92978 D7 3.05247 -0.00033 -0.00221 -0.00293 -0.00514 3.04733 D8 1.18770 -0.00005 0.00045 -0.00034 0.00010 1.18780 D9 -1.18768 0.00005 -0.00045 0.00032 -0.00011 -1.18779 D10 -3.05244 0.00033 0.00221 0.00291 0.00512 -3.04732 D11 0.93235 -0.00014 -0.00133 -0.00126 -0.00259 0.92976 D12 -0.93241 0.00014 0.00133 0.00132 0.00265 -0.92976 D13 1.18771 -0.00006 0.00046 -0.00037 0.00008 1.18779 D14 3.05241 -0.00033 -0.00221 -0.00292 -0.00514 3.04728 D15 -3.05245 0.00033 0.00221 0.00289 0.00510 -3.04735 D16 -1.18775 0.00005 -0.00046 0.00034 -0.00011 -1.18786 D17 -0.93236 0.00014 0.00133 0.00124 0.00257 -0.92979 D18 0.93234 -0.00014 -0.00134 -0.00131 -0.00264 0.92970 Item Value Threshold Converged? Maximum Force 0.000460 0.000015 NO RMS Force 0.000234 0.000010 NO Maximum Displacement 0.016911 0.000060 NO RMS Displacement 0.005195 0.000040 NO Predicted change in Energy=-1.289169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054924 -0.150294 -0.000116 2 1 0 -0.406854 -0.675552 0.889580 3 1 0 -0.403515 -0.674418 -0.891787 4 1 0 1.032049 -0.055660 0.001996 5 6 0 -0.057477 2.317179 1.426517 6 1 0 -0.407716 3.350889 1.435633 7 1 0 -0.409358 1.807602 2.325302 8 1 0 1.029653 2.269890 1.346477 9 6 0 -0.052283 2.319061 -1.423628 10 1 0 -0.400849 1.810646 -2.324363 11 1 0 -0.402551 3.352761 -1.432674 12 1 0 1.034552 2.271749 -1.339705 13 16 0 -0.840457 1.495305 -0.000525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091471 0.000000 3 H 1.091466 1.781370 0.000000 4 H 1.091087 1.800698 1.800709 0.000000 5 C 2.850213 3.060523 3.800517 2.974339 0.000000 6 H 3.800542 4.063299 4.649731 3.966461 1.091470 7 H 3.060482 2.868337 4.063264 3.308648 1.091469 8 H 2.974376 3.308766 3.966452 2.686228 1.091098 9 C 2.850282 3.800573 3.060578 2.974472 2.850150 10 H 3.060567 4.063329 2.868419 3.308813 3.800471 11 H 3.800587 4.649751 4.063340 3.966572 3.060471 12 H 2.974516 3.966603 3.308862 2.686448 2.974319 13 S 1.823474 2.385984 2.385993 2.431415 1.823454 6 7 8 9 10 6 H 0.000000 7 H 1.781362 0.000000 8 H 1.800704 1.800712 0.000000 9 C 3.060453 3.800470 2.974304 0.000000 10 H 4.063245 4.649674 3.966396 1.091470 0.000000 11 H 2.868312 4.063244 3.308700 1.091469 1.781356 12 H 3.308652 3.966432 2.686186 1.091097 1.800706 13 S 2.386002 2.385969 2.431400 1.823462 2.385983 11 12 13 11 H 0.000000 12 H 1.800693 0.000000 13 S 2.385991 2.431445 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 -1.565926 0.505842 -0.265353 2 1 0 -2.339011 -0.180410 0.084944 3 1 0 -1.791421 1.514708 0.084844 4 1 0 -1.475869 0.476670 -1.352326 5 6 0 0.344875 -1.608999 -0.265325 6 1 0 1.325734 -1.935413 0.084926 7 1 0 -0.416075 -2.308711 0.084907 8 1 0 0.325058 -1.516439 -1.352308 9 6 0 1.221072 1.103128 -0.265337 10 1 0 1.013309 2.115803 0.084852 11 1 0 2.207493 0.794004 0.084976 12 1 0 1.150929 1.039639 -1.352324 13 16 0 -0.000017 0.000020 0.520225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9028991 5.9024312 3.6612036 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 185.8761379248 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= 4.33D-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= 0.882894 0.000017 0.000022 -0.469571 Ang= 56.01 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683271698 A.U. after 9 cycles NFock= 9 Conv=0.53D-09 -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 -0.000389880 0.000428950 0.000008668 2 1 0.000106074 -0.000026916 0.000114023 3 1 0.000106674 -0.000031905 -0.000115678 4 1 0.000156829 -0.000094691 -0.000002122 5 6 -0.000385574 -0.000195745 -0.000345521 6 1 0.000104683 0.000113663 -0.000034311 7 1 0.000107451 -0.000082866 0.000086665 8 1 0.000160841 0.000051134 0.000086477 9 6 -0.000387151 -0.000209548 0.000348772 10 1 0.000107997 -0.000084555 -0.000083478 11 1 0.000104011 0.000114708 0.000033317 12 1 0.000159698 0.000050414 -0.000077008 13 16 0.000048347 -0.000032644 -0.000019803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428950 RMS 0.000176707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260196 RMS 0.000101025 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= -1.49D-05 DEPred=-1.29D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.4270D+00 5.5494D-02 Trust test= 1.15D+00 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04379 0.04736 0.04736 0.04736 0.07875 Eigenvalues --- 0.09732 0.09732 0.09732 0.10066 0.10066 Eigenvalues --- 0.14491 0.15523 0.15525 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.18834 0.31368 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37798 Eigenvalues --- 0.39017 0.87536 0.87540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.41929243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68716 -0.83607 0.14892 Iteration 1 RMS(Cart)= 0.00152411 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 0.00007 0.00006 0.00013 0.00019 2.06278 R2 2.06257 0.00008 0.00005 0.00017 0.00022 2.06279 R3 2.06186 0.00015 0.00072 -0.00016 0.00056 2.06242 R4 3.44587 -0.00026 -0.00121 -0.00025 -0.00146 3.44441 R5 2.06258 0.00007 0.00006 0.00014 0.00020 2.06278 R6 2.06258 0.00008 0.00005 0.00016 0.00021 2.06279 R7 2.06188 0.00015 0.00075 -0.00015 0.00060 2.06247 R8 3.44583 -0.00022 -0.00119 -0.00019 -0.00137 3.44445 R9 2.06258 0.00007 0.00006 0.00014 0.00020 2.06278 R10 2.06258 0.00008 0.00005 0.00016 0.00021 2.06279 R11 2.06187 0.00015 0.00076 -0.00018 0.00058 2.06246 R12 3.44584 -0.00024 -0.00117 -0.00025 -0.00142 3.44442 A1 1.90906 0.00004 0.00104 -0.00003 0.00101 1.91008 A2 1.94055 -0.00012 -0.00156 0.00001 -0.00155 1.93900 A3 1.87085 0.00006 0.00096 0.00003 0.00099 1.87185 A4 1.94057 -0.00013 -0.00155 -0.00005 -0.00160 1.93897 A5 1.87087 0.00006 0.00095 0.00005 0.00101 1.87188 A6 1.92932 0.00010 0.00035 -0.00003 0.00032 1.92964 A7 1.90905 0.00004 0.00104 -0.00003 0.00101 1.91006 A8 1.94054 -0.00013 -0.00160 -0.00002 -0.00162 1.93892 A9 1.87090 0.00006 0.00097 0.00002 0.00099 1.87189 A10 1.94056 -0.00013 -0.00156 -0.00008 -0.00164 1.93892 A11 1.87086 0.00007 0.00097 0.00013 0.00110 1.87196 A12 1.92931 0.00011 0.00036 -0.00001 0.00035 1.92967 A13 1.90904 0.00004 0.00103 0.00000 0.00103 1.91007 A14 1.94055 -0.00013 -0.00160 0.00006 -0.00154 1.93901 A15 1.87087 0.00007 0.00099 0.00009 0.00108 1.87195 A16 1.94053 -0.00013 -0.00162 0.00002 -0.00160 1.93893 A17 1.87088 0.00006 0.00099 -0.00002 0.00097 1.87185 A18 1.92937 0.00010 0.00040 -0.00015 0.00026 1.92962 A19 1.79425 -0.00005 -0.00098 0.00000 -0.00098 1.79327 A20 1.79431 -0.00005 -0.00102 0.00005 -0.00096 1.79336 A21 1.79421 -0.00006 -0.00116 0.00006 -0.00109 1.79312 D1 1.18787 -0.00001 -0.00016 -0.00011 -0.00027 1.18760 D2 3.04732 -0.00011 -0.00199 -0.00003 -0.00202 3.04530 D3 -3.04725 0.00011 0.00203 -0.00010 0.00193 -3.04532 D4 -1.18780 0.00001 0.00021 -0.00002 0.00018 -1.18762 D5 -0.92967 0.00005 0.00094 -0.00014 0.00081 -0.92887 D6 0.92978 -0.00005 -0.00089 -0.00005 -0.00094 0.92883 D7 3.04733 -0.00010 -0.00197 0.00002 -0.00195 3.04537 D8 1.18780 -0.00001 -0.00025 -0.00006 -0.00031 1.18749 D9 -1.18779 0.00001 0.00024 0.00006 0.00029 -1.18750 D10 -3.04732 0.00010 0.00196 -0.00002 0.00194 -3.04538 D11 0.92976 -0.00004 -0.00084 0.00003 -0.00081 0.92896 D12 -0.92976 0.00005 0.00088 -0.00004 0.00084 -0.92892 D13 1.18779 -0.00001 -0.00027 -0.00003 -0.00030 1.18749 D14 3.04728 -0.00010 -0.00197 0.00000 -0.00197 3.04531 D15 -3.04735 0.00010 0.00194 0.00000 0.00195 -3.04540 D16 -1.18786 0.00001 0.00025 0.00003 0.00028 -1.18758 D17 -0.92979 0.00004 0.00083 -0.00007 0.00076 -0.92903 D18 0.92970 -0.00005 -0.00087 -0.00004 -0.00091 0.92879 Item Value Threshold Converged? Maximum Force 0.000260 0.000015 NO RMS Force 0.000101 0.000010 NO Maximum Displacement 0.003635 0.000060 NO RMS Displacement 0.001525 0.000040 NO Predicted change in Energy=-2.106637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055801 -0.149011 -0.000122 2 1 0 -0.405820 -0.675028 0.890005 3 1 0 -0.402520 -0.673959 -0.892179 4 1 0 1.031421 -0.053792 0.001935 5 6 0 -0.058331 2.316517 1.425308 6 1 0 -0.406688 3.350969 1.434854 7 1 0 -0.408221 1.807055 2.325072 8 1 0 1.029068 2.268994 1.344762 9 6 0 -0.053142 2.318400 -1.422447 10 1 0 -0.399696 1.810084 -2.324142 11 1 0 -0.401564 3.352839 -1.431905 12 1 0 1.033944 2.270862 -1.337882 13 16 0 -0.842380 1.495232 -0.000557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091574 0.000000 3 H 1.091582 1.782188 0.000000 4 H 1.091386 1.800074 1.800065 0.000000 5 C 2.847927 3.058862 3.798968 2.971854 0.000000 6 H 3.798965 4.062697 4.649209 3.964065 1.091575 7 H 3.058909 2.867081 4.062779 3.306401 1.091581 8 H 2.971936 3.306505 3.964130 2.683007 1.091413 9 C 2.848005 3.799003 3.058997 2.971942 2.847760 10 H 3.058984 4.062826 2.867228 3.306473 3.798866 11 H 3.799015 4.649193 4.062808 3.964150 3.058667 12 H 2.972025 3.964173 3.306667 2.683120 2.971593 13 S 1.822702 2.386150 2.386180 2.431175 1.822727 6 7 8 9 10 6 H 0.000000 7 H 1.782178 0.000000 8 H 1.800050 1.800054 0.000000 9 C 3.058654 3.798875 2.971710 0.000000 10 H 4.062564 4.649223 3.963940 1.091577 0.000000 11 H 2.866765 4.062558 3.306253 1.091582 1.782185 12 H 3.306073 3.963860 2.682649 1.091405 1.800096 13 S 2.386209 2.386269 2.431236 1.822711 2.386241 11 12 13 11 H 0.000000 12 H 1.800055 0.000000 13 S 2.386165 2.431179 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 -1.626387 0.241909 -0.265496 2 1 0 -2.277249 -0.562170 0.082883 3 1 0 -2.015089 1.200631 0.082805 4 1 0 -1.532147 0.227860 -1.352715 5 6 0 0.603701 -1.529360 -0.265403 6 1 0 1.625480 -1.690978 0.082996 7 1 0 -0.032198 -2.345397 0.082831 8 1 0 0.568842 -1.440785 -1.352657 9 6 0 1.022781 1.287395 -0.265443 10 1 0 0.651943 2.253214 0.082712 11 1 0 2.047332 1.144579 0.083055 12 1 0 0.963716 1.212643 -1.352682 13 16 0 -0.000075 0.000046 0.521176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072185 5.9063344 3.6661488 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 185.9351642417 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= 0.996608 0.000010 0.000016 -0.082299 Ang= 9.44 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273749 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -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 0.000004468 0.000036397 -0.000003641 2 1 -0.000002862 -0.000005238 0.000001591 3 1 -0.000002755 -0.000003251 0.000002715 4 1 0.000004090 -0.000001487 0.000000978 5 6 0.000018517 -0.000014293 -0.000016200 6 1 -0.000008086 0.000002418 0.000000633 7 1 -0.000008934 0.000002016 -0.000000205 8 1 -0.000017319 -0.000007322 -0.000005496 9 6 0.000014147 -0.000013759 0.000023300 10 1 -0.000003775 0.000000592 -0.000001617 11 1 -0.000005397 -0.000001109 -0.000003096 12 1 -0.000013533 -0.000008121 -0.000005512 13 16 0.000021438 0.000013157 0.000006549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036397 RMS 0.000011019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031262 RMS 0.000009052 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= -2.05D-06 DEPred=-2.11D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 1.4270D+00 2.3820D-02 Trust test= 9.73D-01 RLast= 7.94D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04481 0.04736 0.04736 0.04742 0.07935 Eigenvalues --- 0.09729 0.09730 0.09733 0.10056 0.10057 Eigenvalues --- 0.13505 0.15508 0.15559 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.17922 0.30384 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37300 Eigenvalues --- 0.38732 0.87534 0.87540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02184 -0.03142 0.01174 -0.00216 Iteration 1 RMS(Cart)= 0.00011692 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06242 0.00000 0.00000 0.00002 0.00002 2.06244 R4 3.44441 -0.00002 -0.00001 -0.00007 -0.00009 3.44432 R5 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00001 2.06280 R7 2.06247 -0.00002 0.00000 -0.00004 -0.00004 2.06243 R8 3.44445 -0.00003 -0.00001 -0.00008 -0.00010 3.44436 R9 2.06278 0.00000 0.00000 0.00000 0.00001 2.06279 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06246 -0.00001 0.00000 -0.00003 -0.00003 2.06243 R12 3.44442 -0.00002 -0.00001 -0.00008 -0.00009 3.44433 A1 1.91008 0.00000 0.00001 -0.00005 -0.00004 1.91003 A2 1.93900 0.00000 -0.00001 -0.00001 -0.00003 1.93897 A3 1.87185 0.00000 0.00001 0.00003 0.00004 1.87188 A4 1.93897 0.00000 -0.00001 -0.00001 -0.00002 1.93895 A5 1.87188 0.00000 0.00001 0.00001 0.00002 1.87190 A6 1.92964 0.00000 0.00000 0.00004 0.00004 1.92968 A7 1.91006 0.00000 0.00001 -0.00003 -0.00002 1.91004 A8 1.93892 0.00001 -0.00001 0.00007 0.00005 1.93898 A9 1.87189 0.00000 0.00001 0.00000 0.00001 1.87190 A10 1.93892 0.00001 -0.00001 0.00004 0.00003 1.93895 A11 1.87196 -0.00001 0.00001 -0.00003 -0.00002 1.87194 A12 1.92967 -0.00001 0.00000 -0.00006 -0.00005 1.92961 A13 1.91007 0.00000 0.00001 -0.00004 -0.00003 1.91003 A14 1.93901 0.00000 -0.00001 -0.00003 -0.00004 1.93897 A15 1.87195 0.00000 0.00001 -0.00002 -0.00001 1.87194 A16 1.93893 0.00001 -0.00001 0.00005 0.00003 1.93896 A17 1.87185 0.00000 0.00001 0.00001 0.00002 1.87187 A18 1.92962 0.00000 0.00000 0.00003 0.00002 1.92964 A19 1.79327 -0.00001 -0.00001 -0.00005 -0.00006 1.79322 A20 1.79336 -0.00001 -0.00001 -0.00009 -0.00009 1.79326 A21 1.79312 0.00002 -0.00001 0.00011 0.00010 1.79322 D1 1.18760 0.00000 0.00000 -0.00001 -0.00002 1.18758 D2 3.04530 0.00001 -0.00002 0.00006 0.00004 3.04534 D3 -3.04532 -0.00001 0.00001 -0.00005 -0.00004 -3.04536 D4 -1.18762 0.00000 0.00000 0.00002 0.00002 -1.18760 D5 -0.92887 0.00000 0.00001 -0.00003 -0.00003 -0.92890 D6 0.92883 0.00000 -0.00001 0.00004 0.00003 0.92886 D7 3.04537 0.00000 -0.00002 -0.00004 -0.00006 3.04531 D8 1.18749 0.00001 0.00000 0.00003 0.00003 1.18753 D9 -1.18750 -0.00001 0.00000 -0.00009 -0.00009 -1.18759 D10 -3.04538 0.00000 0.00002 -0.00002 0.00000 -3.04538 D11 0.92896 -0.00001 -0.00001 -0.00009 -0.00010 0.92886 D12 -0.92892 0.00000 0.00001 -0.00002 -0.00001 -0.92893 D13 1.18749 0.00001 0.00000 0.00008 0.00008 1.18757 D14 3.04531 0.00000 -0.00002 0.00003 0.00002 3.04533 D15 -3.04540 0.00000 0.00002 0.00003 0.00005 -3.04535 D16 -1.18758 -0.00001 0.00000 -0.00002 -0.00001 -1.18760 D17 -0.92903 0.00001 0.00001 0.00011 0.00012 -0.92891 D18 0.92879 0.00000 -0.00001 0.00006 0.00006 0.92884 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000322 0.000060 NO RMS Displacement 0.000117 0.000040 NO Predicted change in Energy=-9.605406D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055771 -0.148863 -0.000126 2 1 0 -0.405757 -0.674939 0.889987 3 1 0 -0.402478 -0.673834 -0.892176 4 1 0 1.031462 -0.053649 0.001922 5 6 0 -0.058349 2.316477 1.425341 6 1 0 -0.406653 3.350954 1.434931 7 1 0 -0.408323 1.807001 2.325069 8 1 0 1.029025 2.268842 1.344789 9 6 0 -0.053148 2.318341 -1.422449 10 1 0 -0.399786 1.810017 -2.324111 11 1 0 -0.401494 3.352807 -1.431968 12 1 0 1.033923 2.270691 -1.337968 13 16 0 -0.842382 1.495313 -0.000536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091580 0.000000 3 H 1.091583 1.782167 0.000000 4 H 1.091396 1.800072 1.800063 0.000000 5 C 2.847783 3.058736 3.798852 2.971751 0.000000 6 H 3.798846 4.062608 4.649125 3.963964 1.091581 7 H 3.058796 2.866966 4.062665 3.306359 1.091585 8 H 2.971678 3.306249 3.963906 2.682770 1.091393 9 C 2.847824 3.798870 3.058812 2.971792 2.847795 10 H 3.058834 4.062693 2.867048 3.306381 3.798878 11 H 3.798867 4.649111 4.062661 3.964006 3.058748 12 H 2.971783 3.963987 3.306389 2.682884 2.971705 13 S 1.822655 2.386140 2.386155 2.431168 1.822675 6 7 8 9 10 6 H 0.000000 7 H 1.782172 0.000000 8 H 1.800073 1.800059 0.000000 9 C 3.058738 3.798882 2.971725 0.000000 10 H 4.062626 4.649189 3.963943 1.091579 0.000000 11 H 2.866904 4.062621 3.306318 1.091584 1.782169 12 H 3.306236 3.963952 2.682762 1.091390 1.800061 13 S 2.386175 2.386209 2.431134 1.822664 2.386196 11 12 13 11 H 0.000000 12 H 1.800065 0.000000 13 S 2.386141 2.431143 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 -1.312170 0.990721 -0.265454 2 1 0 -2.268503 0.596232 0.082904 3 1 0 -1.194652 2.018541 0.082869 4 1 0 -1.236176 0.933332 -1.352687 5 6 0 -0.201930 -1.631728 -0.265439 6 1 0 0.617890 -2.262704 0.082860 7 1 0 -1.150798 -2.043887 0.082890 8 1 0 -0.190265 -1.537159 -1.352664 9 6 0 1.514097 0.640977 -0.265455 10 1 0 1.650694 1.666450 0.082817 11 1 0 2.345414 0.025264 0.082921 12 1 0 1.426391 0.603783 -1.352679 13 16 0 0.000002 0.000020 0.521179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071362 5.9069789 3.6663676 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 185.9391496482 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= 0.969031 -0.000015 -0.000020 0.246939 Ang= -28.59 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274734 A.U. after 7 cycles NFock= 7 Conv=0.34D-09 -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 0.000006830 0.000006228 -0.000004655 2 1 -0.000002100 -0.000002688 -0.000000523 3 1 -0.000003115 -0.000001656 0.000002555 4 1 -0.000009395 0.000002145 0.000002130 5 6 0.000008885 -0.000004491 -0.000021599 6 1 -0.000001876 -0.000000192 0.000002377 7 1 -0.000004420 0.000001544 -0.000003287 8 1 -0.000001659 0.000002437 -0.000000273 9 6 0.000005155 -0.000002097 0.000003021 10 1 -0.000004890 -0.000001133 -0.000000064 11 1 -0.000002247 -0.000000735 -0.000005287 12 1 0.000001076 0.000003098 0.000005427 13 16 0.000007755 -0.000002459 0.000020177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021599 RMS 0.000006127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018849 RMS 0.000004473 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -9.86D-07 DEPred=-9.61D-09 R= 1.03D+02 Trust test= 1.03D+02 RLast= 3.50D-04 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04529 0.04688 0.04736 0.05069 0.07720 Eigenvalues --- 0.09544 0.09729 0.09792 0.10040 0.10064 Eigenvalues --- 0.11750 0.14803 0.15668 0.15894 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16811 Eigenvalues --- 0.22199 0.25956 0.36661 0.37074 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37472 Eigenvalues --- 0.39305 0.87458 0.87854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97707 0.07522 -0.08832 0.04382 -0.00780 Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R2 2.06279 0.00000 0.00001 -0.00001 0.00000 2.06279 R3 2.06244 -0.00001 -0.00001 -0.00001 -0.00002 2.06242 R4 3.44432 -0.00001 -0.00001 -0.00004 -0.00005 3.44427 R5 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R6 2.06280 0.00000 0.00001 -0.00001 0.00000 2.06280 R7 2.06243 0.00000 -0.00001 -0.00001 -0.00002 2.06242 R8 3.44436 -0.00002 -0.00001 -0.00006 -0.00007 3.44429 R9 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R10 2.06280 0.00000 0.00001 -0.00001 0.00000 2.06280 R11 2.06243 0.00000 -0.00001 0.00001 0.00000 2.06243 R12 3.44433 0.00000 -0.00001 -0.00003 -0.00005 3.44429 A1 1.91003 0.00000 0.00000 -0.00004 -0.00004 1.90999 A2 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A3 1.87188 0.00000 0.00000 0.00003 0.00003 1.87191 A4 1.93895 0.00000 0.00000 0.00002 0.00001 1.93897 A5 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A6 1.92968 0.00000 0.00000 -0.00001 -0.00001 1.92967 A7 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91000 A8 1.93898 0.00000 0.00000 0.00002 0.00002 1.93900 A9 1.87190 0.00000 0.00000 0.00001 0.00001 1.87191 A10 1.93895 0.00000 0.00000 0.00004 0.00003 1.93898 A11 1.87194 -0.00001 0.00001 -0.00006 -0.00005 1.87189 A12 1.92961 0.00000 0.00000 0.00002 0.00002 1.92964 A13 1.91003 0.00000 0.00000 -0.00004 -0.00004 1.91000 A14 1.93897 0.00001 0.00000 0.00002 0.00003 1.93899 A15 1.87194 0.00000 0.00000 -0.00002 -0.00002 1.87193 A16 1.93896 0.00000 0.00000 0.00000 0.00000 1.93897 A17 1.87187 0.00000 0.00000 0.00003 0.00003 1.87190 A18 1.92964 0.00000 -0.00001 0.00000 -0.00001 1.92963 A19 1.79322 0.00001 0.00000 0.00002 0.00002 1.79324 A20 1.79326 0.00000 0.00001 -0.00003 -0.00002 1.79324 A21 1.79322 -0.00001 0.00000 -0.00002 -0.00002 1.79320 D1 1.18758 0.00001 -0.00001 0.00005 0.00004 1.18762 D2 3.04534 0.00000 0.00000 0.00002 0.00002 3.04536 D3 -3.04536 0.00000 0.00000 0.00002 0.00001 -3.04535 D4 -1.18760 0.00000 0.00000 -0.00001 -0.00001 -1.18761 D5 -0.92890 0.00000 -0.00001 0.00004 0.00003 -0.92887 D6 0.92886 0.00000 0.00000 0.00001 0.00001 0.92887 D7 3.04531 0.00000 0.00000 0.00002 0.00002 3.04533 D8 1.18753 0.00000 0.00000 0.00005 0.00004 1.18757 D9 -1.18759 0.00000 0.00000 -0.00005 -0.00004 -1.18763 D10 -3.04538 0.00000 0.00000 -0.00001 -0.00002 -3.04539 D11 0.92886 0.00000 0.00000 -0.00003 -0.00002 0.92883 D12 -0.92893 0.00000 0.00000 0.00000 0.00000 -0.92893 D13 1.18757 0.00000 0.00000 -0.00002 -0.00002 1.18755 D14 3.04533 0.00000 0.00000 -0.00001 -0.00001 3.04532 D15 -3.04535 -0.00001 0.00000 -0.00006 -0.00006 -3.04541 D16 -1.18760 0.00000 0.00000 -0.00005 -0.00005 -1.18764 D17 -0.92891 -0.00001 -0.00001 -0.00003 -0.00004 -0.92895 D18 0.92884 0.00000 0.00000 -0.00003 -0.00003 0.92881 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000130 0.000060 NO RMS Displacement 0.000040 0.000040 YES Predicted change in Energy=-2.541717D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055774 -0.148838 -0.000140 2 1 0 -0.405747 -0.674962 0.889954 3 1 0 -0.402497 -0.673806 -0.892186 4 1 0 1.031449 -0.053618 0.001903 5 6 0 -0.058329 2.316486 1.425314 6 1 0 -0.406655 3.350957 1.434926 7 1 0 -0.408338 1.807004 2.325024 8 1 0 1.029037 2.268854 1.344766 9 6 0 -0.053143 2.318321 -1.422406 10 1 0 -0.399784 1.809976 -2.324058 11 1 0 -0.401501 3.352785 -1.431985 12 1 0 1.033925 2.270686 -1.337899 13 16 0 -0.842373 1.495314 -0.000509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091584 1.782144 0.000000 4 H 1.091387 1.800066 1.800064 0.000000 5 C 2.847762 3.058770 3.798830 2.971717 0.000000 6 H 3.798829 4.062638 4.649107 3.963941 1.091583 7 H 3.058759 2.866983 4.062622 3.306326 1.091584 8 H 2.971670 3.306284 3.963899 2.682753 1.091385 9 C 2.847758 3.798827 3.058759 2.971715 2.847725 10 H 3.058741 4.062614 2.866957 3.306283 3.798807 11 H 3.798825 4.649104 4.062612 3.963957 3.058731 12 H 2.971724 3.963941 3.306358 2.682809 2.971609 13 S 1.822629 2.386141 2.386140 2.431132 1.822640 6 7 8 9 10 6 H 0.000000 7 H 1.782153 0.000000 8 H 1.800080 1.800071 0.000000 9 C 3.058701 3.798794 2.971667 0.000000 10 H 4.062589 4.649091 3.963884 1.091582 0.000000 11 H 2.866916 4.062585 3.306311 1.091586 1.782149 12 H 3.306179 3.963853 2.682670 1.091389 1.800080 13 S 2.386154 2.386135 2.431112 1.822640 2.386164 11 12 13 11 H 0.000000 12 H 1.800067 0.000000 13 S 2.386145 2.431113 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 -1.644151 -0.001988 -0.265457 2 1 0 -2.168629 -0.893693 0.082882 3 1 0 -2.170780 0.888450 0.082879 4 1 0 -1.548908 -0.001873 -1.352680 5 6 0 0.823814 -1.422866 -0.265449 6 1 0 1.858295 -1.431193 0.082881 7 1 0 0.315997 -2.324156 0.082910 8 1 0 0.776052 -1.340426 -1.352667 9 6 0 0.820365 1.424856 -0.265446 10 1 0 0.310342 2.324931 0.082827 11 1 0 1.854803 1.435720 0.082950 12 1 0 0.772905 1.342242 -1.352668 13 16 0 -0.000015 -0.000001 0.521175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073017 5.9071416 3.6664877 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 185.9414802681 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= 0.947980 -0.000003 0.000004 -0.318329 Ang= -37.12 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273592 A.U. after 6 cycles NFock= 6 Conv=0.53D-09 -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 -0.000000623 -0.000005911 0.000000305 2 1 -0.000002140 0.000000058 0.000000311 3 1 -0.000002330 0.000000375 -0.000000028 4 1 0.000001705 0.000001988 -0.000000019 5 6 0.000000432 -0.000010319 -0.000000583 6 1 -0.000001282 -0.000000445 0.000001343 7 1 -0.000000271 0.000003656 0.000001688 8 1 0.000003323 0.000005105 -0.000002700 9 6 0.000004687 -0.000003020 0.000002823 10 1 -0.000001298 0.000001139 -0.000000926 11 1 -0.000001768 -0.000001673 -0.000001718 12 1 0.000001283 0.000002723 0.000001709 13 16 -0.000001717 0.000006324 -0.000002206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010319 RMS 0.000002933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005313 RMS 0.000002014 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= 1.14D-06 DEPred=-2.54D-09 R=-4.50D+02 Trust test=-4.50D+02 RLast= 2.00D-04 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04294 0.04507 0.04741 0.04916 0.06708 Eigenvalues --- 0.09480 0.09734 0.09852 0.10044 0.10245 Eigenvalues --- 0.12381 0.15224 0.15823 0.15896 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16302 0.19014 Eigenvalues --- 0.20984 0.26147 0.36853 0.37131 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.38595 Eigenvalues --- 0.40262 0.87088 0.88485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07562 -0.15440 0.07856 -0.00111 0.00132 Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06242 0.00000 0.00000 0.00001 0.00000 2.06243 R4 3.44427 0.00000 0.00000 -0.00002 -0.00001 3.44426 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R8 3.44429 0.00000 0.00000 -0.00002 -0.00002 3.44427 R9 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06242 R12 3.44429 0.00000 0.00001 -0.00002 -0.00001 3.44428 A1 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A2 1.93897 0.00000 0.00000 0.00001 0.00001 1.93898 A3 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A4 1.93897 0.00000 0.00001 0.00001 0.00002 1.93899 A5 1.87191 0.00000 0.00000 -0.00001 -0.00001 1.87190 A6 1.92967 0.00000 0.00000 -0.00001 -0.00001 1.92967 A7 1.91000 0.00000 0.00000 -0.00003 -0.00004 1.90997 A8 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93899 A9 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A10 1.93898 0.00000 0.00000 0.00003 0.00003 1.93901 A11 1.87189 0.00001 -0.00001 0.00003 0.00002 1.87191 A12 1.92964 0.00000 0.00001 0.00000 0.00001 1.92964 A13 1.91000 0.00000 0.00000 -0.00003 -0.00003 1.90997 A14 1.93899 0.00000 0.00001 0.00001 0.00002 1.93901 A15 1.87193 0.00000 0.00000 0.00000 0.00000 1.87193 A16 1.93897 0.00000 0.00000 0.00001 0.00001 1.93897 A17 1.87190 0.00000 0.00000 0.00000 -0.00001 1.87189 A18 1.92963 0.00000 0.00000 0.00001 0.00001 1.92965 A19 1.79324 0.00000 0.00001 0.00000 0.00001 1.79325 A20 1.79324 0.00000 0.00001 -0.00001 0.00000 1.79324 A21 1.79320 0.00000 0.00000 -0.00001 -0.00002 1.79318 D1 1.18762 0.00000 0.00000 0.00002 0.00002 1.18764 D2 3.04536 0.00000 0.00001 0.00000 0.00001 3.04536 D3 -3.04535 0.00000 0.00000 0.00000 0.00000 -3.04535 D4 -1.18761 0.00000 0.00000 -0.00002 -0.00002 -1.18763 D5 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D6 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D7 3.04533 0.00000 0.00001 0.00003 0.00004 3.04537 D8 1.18757 0.00000 0.00000 0.00004 0.00004 1.18761 D9 -1.18763 0.00000 0.00000 -0.00001 0.00000 -1.18763 D10 -3.04539 0.00000 -0.00001 0.00001 0.00000 -3.04539 D11 0.92883 0.00001 0.00001 0.00005 0.00006 0.92889 D12 -0.92893 0.00000 0.00000 0.00006 0.00006 -0.92887 D13 1.18755 0.00000 -0.00001 0.00000 -0.00001 1.18754 D14 3.04532 0.00000 0.00000 -0.00001 -0.00001 3.04531 D15 -3.04541 0.00000 -0.00002 -0.00004 -0.00005 -3.04546 D16 -1.18764 0.00000 0.00000 -0.00004 -0.00005 -1.18769 D17 -0.92895 0.00000 -0.00002 -0.00003 -0.00004 -0.92900 D18 0.92881 0.00000 0.00000 -0.00003 -0.00004 0.92877 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000087 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-8.504826D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055782 -0.148846 -0.000145 2 1 0 -0.405769 -0.674977 0.889943 3 1 0 -0.402525 -0.673803 -0.892191 4 1 0 1.031443 -0.053624 0.001898 5 6 0 -0.058317 2.316480 1.425303 6 1 0 -0.406687 3.350937 1.434918 7 1 0 -0.408309 1.807020 2.325032 8 1 0 1.029049 2.268900 1.344726 9 6 0 -0.053127 2.318315 -1.422385 10 1 0 -0.399759 1.809972 -2.324044 11 1 0 -0.401522 3.352765 -1.431983 12 1 0 1.033941 2.270714 -1.337862 13 16 0 -0.842367 1.495307 -0.000504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091585 1.782138 0.000000 4 H 1.091389 1.800078 1.800078 0.000000 5 C 2.847760 3.058782 3.798822 2.971708 0.000000 6 H 3.798819 4.062633 4.649085 3.963938 1.091585 7 H 3.058780 2.867019 4.062640 3.306332 1.091584 8 H 2.971705 3.306348 3.963925 2.682780 1.091385 9 C 2.847747 3.798818 3.058751 2.971695 2.847693 10 H 3.058725 4.062600 2.866941 3.306257 3.798781 11 H 3.798813 4.649093 4.062589 3.963949 3.058718 12 H 2.971743 3.963960 3.306394 2.682817 2.971565 13 S 1.822623 2.386136 2.386128 2.431123 1.822631 6 7 8 9 10 6 H 0.000000 7 H 1.782130 0.000000 8 H 1.800077 1.800092 0.000000 9 C 3.058675 3.798778 2.971607 0.000000 10 H 4.062563 4.649085 3.963834 1.091584 0.000000 11 H 2.866906 4.062578 3.306268 1.091585 1.782130 12 H 3.306146 3.963823 2.682593 1.091388 1.800093 13 S 2.386131 2.386146 2.431108 1.822632 2.386159 11 12 13 11 H 0.000000 12 H 1.800069 0.000000 13 S 2.386132 2.431114 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 -1.639466 -0.124044 -0.265465 2 1 0 -2.096303 -1.052222 0.082880 3 1 0 -2.230744 0.724837 0.082888 4 1 0 -1.544480 -0.116853 -1.352689 5 6 0 0.927181 -1.357762 -0.265450 6 1 0 1.959408 -1.289267 0.082935 7 1 0 0.487700 -2.294286 0.082882 8 1 0 0.873492 -1.279058 -1.352669 9 6 0 0.712317 1.481814 -0.265444 10 1 0 0.136872 2.341543 0.082816 11 1 0 1.743074 1.569466 0.083001 12 1 0 0.671170 1.395894 -1.352666 13 16 0 -0.000024 -0.000007 0.521173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073949 5.9071302 3.6665208 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 185.9420581991 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= 0.999310 -0.000001 0.000005 -0.037147 Ang= -4.26 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683275262 A.U. after 6 cycles NFock= 6 Conv=0.49D-09 -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 0.000002951 -0.000002006 0.000001564 2 1 0.000000292 0.000001097 -0.000001077 3 1 0.000000226 -0.000000624 0.000000172 4 1 -0.000001582 0.000001062 -0.000003186 5 6 -0.000003552 0.000002680 0.000002291 6 1 0.000000476 0.000000112 -0.000000838 7 1 0.000002192 -0.000002229 -0.000000793 8 1 -0.000003902 0.000004882 0.000001519 9 6 -0.000002089 0.000007707 -0.000006129 10 1 0.000001497 -0.000002593 0.000001816 11 1 -0.000000027 0.000000169 0.000001245 12 1 0.000006245 -0.000007170 -0.000001790 13 16 -0.000002727 -0.000003087 0.000005207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007707 RMS 0.000003049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008503 RMS 0.000003148 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.67D-06 DEPred=-8.50D-10 R= 1.96D+03 TightC=F SS= 1.41D+00 RLast= 1.63D-04 DXNew= 7.1352D-01 4.8995D-04 Trust test= 1.96D+03 RLast= 1.63D-04 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01928 0.04506 0.04737 0.05688 0.06286 Eigenvalues --- 0.09174 0.09734 0.10020 0.10159 0.10801 Eigenvalues --- 0.11918 0.15173 0.15883 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16217 0.16706 0.21965 Eigenvalues --- 0.24276 0.32808 0.36768 0.37111 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.38195 0.40149 Eigenvalues --- 0.54321 0.87678 0.89854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.73710 0.51772 -0.29063 0.03245 0.00337 Iteration 1 RMS(Cart)= 0.00004898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06243 0.00000 -0.00001 0.00001 0.00000 2.06242 R4 3.44426 0.00000 0.00000 -0.00002 -0.00002 3.44424 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R7 2.06242 0.00000 0.00000 0.00000 -0.00001 2.06241 R8 3.44427 0.00000 0.00000 -0.00002 -0.00002 3.44425 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06242 0.00001 0.00000 0.00001 0.00001 2.06243 R12 3.44428 0.00001 0.00000 -0.00002 -0.00002 3.44426 A1 1.90998 0.00000 -0.00001 -0.00001 -0.00002 1.90995 A2 1.93898 0.00000 0.00000 0.00002 0.00002 1.93901 A3 1.87191 0.00000 0.00000 0.00000 0.00001 1.87191 A4 1.93899 0.00000 0.00000 0.00001 0.00001 1.93900 A5 1.87190 0.00000 0.00000 -0.00001 -0.00001 1.87189 A6 1.92967 0.00000 0.00000 -0.00001 -0.00001 1.92965 A7 1.90997 0.00000 0.00000 -0.00003 -0.00003 1.90994 A8 1.93899 0.00000 0.00001 -0.00002 -0.00001 1.93898 A9 1.87189 0.00000 0.00000 -0.00002 -0.00002 1.87188 A10 1.93901 0.00000 0.00000 0.00003 0.00003 1.93905 A11 1.87191 0.00000 -0.00002 0.00003 0.00000 1.87192 A12 1.92964 0.00000 0.00000 0.00002 0.00002 1.92966 A13 1.90997 0.00000 0.00000 -0.00002 -0.00002 1.90994 A14 1.93901 0.00000 0.00001 0.00000 0.00001 1.93902 A15 1.87193 0.00000 -0.00001 -0.00001 -0.00002 1.87191 A16 1.93897 0.00000 0.00000 0.00002 0.00002 1.93900 A17 1.87189 0.00000 0.00001 0.00000 0.00001 1.87190 A18 1.92965 0.00000 -0.00001 0.00001 0.00000 1.92964 A19 1.79325 0.00001 0.00001 0.00003 0.00003 1.79328 A20 1.79324 -0.00001 0.00000 -0.00004 -0.00004 1.79320 A21 1.79318 0.00000 0.00000 -0.00001 -0.00001 1.79318 D1 1.18764 0.00000 0.00001 0.00001 0.00001 1.18766 D2 3.04536 0.00000 0.00001 0.00000 0.00000 3.04537 D3 -3.04535 0.00000 0.00000 -0.00001 -0.00002 -3.04537 D4 -1.18763 0.00000 0.00000 -0.00002 -0.00002 -1.18766 D5 -0.92886 0.00000 0.00000 -0.00001 -0.00001 -0.92887 D6 0.92886 0.00000 0.00001 -0.00003 -0.00002 0.92884 D7 3.04537 0.00000 0.00000 0.00004 0.00004 3.04542 D8 1.18761 0.00000 0.00000 0.00007 0.00007 1.18769 D9 -1.18763 0.00000 -0.00001 0.00001 0.00000 -1.18763 D10 -3.04539 0.00001 -0.00001 0.00004 0.00003 -3.04536 D11 0.92889 0.00000 -0.00002 0.00007 0.00005 0.92895 D12 -0.92887 0.00001 -0.00002 0.00010 0.00008 -0.92878 D13 1.18754 0.00000 -0.00001 -0.00001 -0.00001 1.18753 D14 3.04531 0.00000 0.00000 0.00001 0.00001 3.04532 D15 -3.04546 0.00000 -0.00001 -0.00003 -0.00004 -3.04550 D16 -1.18769 0.00000 0.00000 -0.00002 -0.00002 -1.18771 D17 -0.92900 0.00000 -0.00001 -0.00001 -0.00001 -0.92901 D18 0.92877 0.00001 0.00000 0.00001 0.00001 0.92879 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000169 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-9.750446D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055787 -0.148840 -0.000171 2 1 0 -0.405762 -0.674999 0.889906 3 1 0 -0.402571 -0.673776 -0.892216 4 1 0 1.031437 -0.053610 0.001837 5 6 0 -0.058313 2.316493 1.425307 6 1 0 -0.406743 3.350932 1.434933 7 1 0 -0.408283 1.807035 2.325046 8 1 0 1.029050 2.268989 1.344710 9 6 0 -0.053105 2.318289 -1.422355 10 1 0 -0.399755 1.809932 -2.324001 11 1 0 -0.401504 3.352737 -1.431986 12 1 0 1.033965 2.270669 -1.337826 13 16 0 -0.842360 1.495308 -0.000477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 H 1.091586 1.782126 0.000000 4 H 1.091388 1.800092 1.800087 0.000000 5 C 2.847782 3.058824 3.798833 2.971735 0.000000 6 H 3.798829 4.062657 4.649076 3.963966 1.091586 7 H 3.058813 2.867076 4.062663 3.306371 1.091584 8 H 2.971780 3.306448 3.963993 2.682868 1.091380 9 C 2.847690 3.798775 3.058696 2.971608 2.847667 10 H 3.058642 4.062527 2.866849 3.306149 3.798750 11 H 3.798771 4.649071 4.062531 3.963882 3.058709 12 H 2.971684 3.963908 3.306351 2.682718 2.971544 13 S 1.822614 2.386134 2.386113 2.431104 1.822618 6 7 8 9 10 6 H 0.000000 7 H 1.782112 0.000000 8 H 1.800067 1.800107 0.000000 9 C 3.058677 3.798755 2.971555 0.000000 10 H 4.062550 4.649056 3.963794 1.091586 0.000000 11 H 2.866924 4.062576 3.306212 1.091585 1.782117 12 H 3.306175 3.963794 2.682541 1.091391 1.800104 13 S 2.386107 2.386138 2.431108 1.822624 2.386138 11 12 13 11 H 0.000000 12 H 1.800086 0.000000 13 S 2.386129 2.431107 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 -1.498828 -0.675812 -0.265470 2 1 0 -1.611678 -1.704162 0.082847 3 1 0 -2.344189 -0.079540 0.082933 4 1 0 -1.411996 -0.636599 -1.352691 5 6 0 1.334736 -0.960032 -0.265462 6 1 0 2.281672 -0.543559 0.082992 7 1 0 1.241083 -1.990312 0.082832 8 1 0 1.257483 -0.904296 -1.352677 9 6 0 0.164107 1.635895 -0.265434 10 1 0 -0.670099 2.247743 0.082852 11 1 0 1.103124 2.069921 0.083025 12 1 0 0.154724 1.541097 -1.352660 13 16 0 -0.000013 -0.000037 0.521171 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075471 5.9070974 3.6665674 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 185.9429107117 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= 0.984891 -0.000008 0.000001 -0.173174 Ang= -19.94 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683275337 A.U. after 6 cycles NFock= 6 Conv=0.62D-09 -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 -0.000002185 -0.000015359 0.000008932 2 1 0.000003159 0.000001822 0.000000184 3 1 0.000001886 0.000001320 -0.000000048 4 1 0.000004443 0.000000458 -0.000005654 5 6 -0.000009022 0.000003261 0.000008192 6 1 0.000001760 0.000000544 -0.000002608 7 1 0.000004506 -0.000002217 -0.000000426 8 1 -0.000000906 -0.000003965 0.000005709 9 6 -0.000002990 -0.000003355 -0.000001842 10 1 0.000004108 -0.000000612 -0.000000264 11 1 0.000002548 0.000000279 0.000001170 12 1 -0.000002600 -0.000002409 -0.000003535 13 16 -0.000004706 0.000020233 -0.000009811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020233 RMS 0.000005631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014443 RMS 0.000004375 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -7.46D-08 DEPred=-9.75D-10 R= 7.66D+01 Trust test= 7.66D+01 RLast= 1.80D-04 DXMaxT set to 4.24D-01 ITU= 0 1 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02677 0.04370 0.05185 0.05379 0.06419 Eigenvalues --- 0.09256 0.09763 0.10100 0.10454 0.10833 Eigenvalues --- 0.11271 0.15129 0.15609 0.15984 0.15993 Eigenvalues --- 0.15999 0.16000 0.16218 0.18596 0.23381 Eigenvalues --- 0.26725 0.35447 0.36501 0.37096 0.37225 Eigenvalues --- 0.37230 0.37230 0.37324 0.37959 0.48284 Eigenvalues --- 0.54057 0.87293 0.98602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50409 0.06500 0.29734 0.14313 -0.00956 Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06242 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44424 0.00001 0.00002 0.00000 0.00002 3.44426 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00000 0.00001 0.00000 0.00000 2.06241 R8 3.44425 0.00001 0.00003 -0.00001 0.00002 3.44427 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44426 0.00000 0.00002 0.00000 0.00002 3.44428 A1 1.90995 0.00000 0.00002 0.00000 0.00002 1.90997 A2 1.93901 0.00000 -0.00002 0.00002 0.00000 1.93901 A3 1.87191 0.00000 -0.00001 0.00001 0.00001 1.87192 A4 1.93900 0.00000 -0.00002 0.00000 -0.00001 1.93899 A5 1.87189 0.00000 0.00001 -0.00001 0.00000 1.87189 A6 1.92965 0.00000 0.00001 -0.00002 -0.00001 1.92964 A7 1.90994 0.00000 0.00004 -0.00001 0.00002 1.90996 A8 1.93898 0.00000 0.00001 0.00000 0.00000 1.93898 A9 1.87188 0.00000 0.00002 -0.00001 0.00001 1.87188 A10 1.93905 -0.00001 -0.00003 0.00000 -0.00003 1.93901 A11 1.87192 0.00000 -0.00001 0.00000 0.00000 1.87192 A12 1.92966 0.00000 -0.00002 0.00002 0.00000 1.92966 A13 1.90994 0.00000 0.00003 -0.00001 0.00002 1.90996 A14 1.93902 0.00000 -0.00002 0.00001 -0.00001 1.93901 A15 1.87191 0.00000 0.00001 0.00000 0.00001 1.87192 A16 1.93900 0.00000 -0.00001 0.00000 -0.00001 1.93899 A17 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79328 -0.00001 -0.00002 0.00000 -0.00002 1.79326 A20 1.79320 -0.00001 0.00002 -0.00002 0.00000 1.79320 A21 1.79318 0.00001 0.00001 0.00001 0.00003 1.79320 D1 1.18766 -0.00001 -0.00002 -0.00002 -0.00004 1.18762 D2 3.04537 0.00000 -0.00001 -0.00001 -0.00002 3.04535 D3 -3.04537 -0.00001 0.00001 -0.00002 -0.00001 -3.04538 D4 -1.18766 0.00001 0.00002 -0.00001 0.00001 -1.18765 D5 -0.92887 -0.00001 0.00000 -0.00003 -0.00004 -0.92890 D6 0.92884 0.00000 0.00001 -0.00003 -0.00001 0.92883 D7 3.04542 0.00000 -0.00004 0.00001 -0.00003 3.04539 D8 1.18769 0.00000 -0.00006 0.00003 -0.00003 1.18766 D9 -1.18763 0.00000 0.00001 0.00000 0.00000 -1.18763 D10 -3.04536 0.00000 -0.00001 0.00002 0.00000 -3.04536 D11 0.92895 -0.00001 -0.00005 0.00001 -0.00003 0.92891 D12 -0.92878 0.00000 -0.00007 0.00003 -0.00004 -0.92882 D13 1.18753 0.00000 0.00001 -0.00001 0.00000 1.18753 D14 3.04532 0.00000 0.00000 -0.00001 -0.00001 3.04531 D15 -3.04550 0.00000 0.00005 -0.00003 0.00003 -3.04548 D16 -1.18771 0.00000 0.00004 -0.00003 0.00001 -1.18770 D17 -0.92901 0.00000 0.00003 -0.00002 0.00001 -0.92900 D18 0.92879 0.00000 0.00002 -0.00002 0.00000 0.92878 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-6.825834D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055784 -0.148835 -0.000161 2 1 0 -0.405739 -0.674981 0.889929 3 1 0 -0.402562 -0.673778 -0.892203 4 1 0 1.031440 -0.053592 0.001829 5 6 0 -0.058322 2.316487 1.425324 6 1 0 -0.406715 3.350937 1.434949 7 1 0 -0.408305 1.807017 2.325050 8 1 0 1.029044 2.268942 1.344758 9 6 0 -0.053114 2.318293 -1.422384 10 1 0 -0.399761 1.809933 -2.324029 11 1 0 -0.401497 3.352746 -1.432009 12 1 0 1.033954 2.270667 -1.337862 13 16 0 -0.842367 1.495323 -0.000488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091585 1.782135 0.000000 4 H 1.091390 1.800092 1.800079 0.000000 5 C 2.847776 3.058795 3.798830 2.971732 0.000000 6 H 3.798828 4.062642 4.649084 3.963955 1.091585 7 H 3.058796 2.867035 4.062646 3.306371 1.091583 8 H 2.971751 3.306381 3.963974 2.682840 1.091383 9 C 2.847708 3.798792 3.058707 2.971611 2.847713 10 H 3.058669 4.062556 2.866872 3.306157 3.798792 11 H 3.798786 4.649086 4.062546 3.963879 3.058750 12 H 2.971693 3.963913 3.306349 2.682714 2.971593 13 S 1.822626 2.386148 2.386122 2.431110 1.822629 6 7 8 9 10 6 H 0.000000 7 H 1.782125 0.000000 8 H 1.800069 1.800088 0.000000 9 C 3.058715 3.798793 2.971629 0.000000 10 H 4.062592 4.649087 3.963858 1.091584 0.000000 11 H 2.866963 4.062612 3.306284 1.091584 1.782126 12 H 3.306205 3.963837 2.682625 1.091389 1.800094 13 S 2.386122 2.386146 2.431122 1.822632 2.386152 11 12 13 11 H 0.000000 12 H 1.800078 0.000000 13 S 2.386135 2.431113 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 -1.398228 -0.864971 -0.265461 2 1 0 -1.376391 -1.899266 0.082843 3 1 0 -2.313944 -0.383680 0.082936 4 1 0 -1.317237 -0.814787 -1.352684 5 6 0 1.448230 -0.778363 -0.265460 6 1 0 2.332989 -0.242293 0.082948 7 1 0 1.489318 -1.812066 0.082854 8 1 0 1.364362 -0.733200 -1.352678 9 6 0 -0.050006 1.643364 -0.265442 10 1 0 -0.956683 2.141552 0.082843 11 1 0 0.824617 2.195800 0.082992 12 1 0 -0.046998 1.548145 -1.352665 13 16 0 -0.000001 -0.000024 0.521174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9073995 5.9071240 3.6665236 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 185.9420669469 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= 0.997875 0.000004 -0.000003 -0.065150 Ang= 7.47 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274009 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -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 0.000002819 -0.000001193 -0.000000663 2 1 0.000000963 0.000000088 0.000000093 3 1 0.000000315 -0.000000529 0.000000691 4 1 -0.000003621 -0.000002502 0.000006957 5 6 -0.000003781 0.000005257 -0.000000616 6 1 0.000000839 0.000000751 0.000000010 7 1 0.000001230 -0.000001254 -0.000000145 8 1 0.000007937 -0.000004372 -0.000000053 9 6 -0.000005074 0.000001522 -0.000006015 10 1 0.000001184 -0.000001538 0.000000638 11 1 0.000000369 0.000000762 0.000001375 12 1 -0.000000695 0.000001240 -0.000000562 13 16 -0.000002485 0.000001767 -0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007937 RMS 0.000002744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008711 RMS 0.000003183 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= 1.33D-06 DEPred=-6.83D-10 R=-1.94D+03 Trust test=-1.94D+03 RLast= 1.20D-04 DXMaxT set to 2.12D-01 ITU= -1 0 1 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02880 0.04469 0.05646 0.05696 0.06427 Eigenvalues --- 0.09269 0.09847 0.10111 0.10556 0.11019 Eigenvalues --- 0.12351 0.14553 0.15506 0.15975 0.15997 Eigenvalues --- 0.16000 0.16029 0.16230 0.17930 0.23428 Eigenvalues --- 0.24163 0.34051 0.36622 0.37183 0.37215 Eigenvalues --- 0.37230 0.37231 0.37337 0.38030 0.47456 Eigenvalues --- 0.84584 0.88715 1.10336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.32229 0.09688 0.23687 0.20149 0.14248 Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06242 R4 3.44426 0.00000 0.00001 0.00001 0.00001 3.44428 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06241 0.00001 0.00000 0.00000 0.00001 2.06242 R8 3.44427 0.00000 0.00002 0.00000 0.00002 3.44429 R9 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44428 0.00000 0.00001 0.00000 0.00001 3.44429 A1 1.90997 0.00000 0.00001 0.00000 0.00001 1.90998 A2 1.93901 0.00000 -0.00002 0.00000 -0.00002 1.93899 A3 1.87192 0.00000 -0.00001 0.00000 -0.00001 1.87191 A4 1.93899 0.00000 -0.00001 0.00001 0.00000 1.93899 A5 1.87189 0.00000 0.00001 0.00000 0.00001 1.87190 A6 1.92964 0.00000 0.00002 -0.00001 0.00001 1.92965 A7 1.90996 0.00000 0.00002 0.00000 0.00002 1.90998 A8 1.93898 0.00000 0.00000 0.00000 0.00000 1.93899 A9 1.87188 0.00000 0.00001 0.00000 0.00001 1.87189 A10 1.93901 0.00000 -0.00001 0.00000 -0.00002 1.93900 A11 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A12 1.92966 0.00000 -0.00002 0.00001 -0.00001 1.92966 A13 1.90996 0.00000 0.00002 0.00000 0.00002 1.90998 A14 1.93901 0.00000 -0.00001 0.00000 -0.00001 1.93900 A15 1.87192 0.00000 0.00001 -0.00001 0.00000 1.87192 A16 1.93899 0.00000 -0.00001 0.00001 0.00000 1.93898 A17 1.87190 0.00000 0.00000 0.00000 -0.00001 1.87189 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79326 -0.00001 -0.00001 0.00000 -0.00002 1.79324 A20 1.79320 0.00001 0.00002 0.00000 0.00002 1.79322 A21 1.79320 0.00000 0.00000 0.00001 0.00000 1.79320 D1 1.18762 0.00000 0.00001 0.00000 0.00001 1.18762 D2 3.04535 0.00000 0.00000 0.00001 0.00001 3.04536 D3 -3.04538 0.00000 0.00002 0.00000 0.00001 -3.04537 D4 -1.18765 0.00000 0.00002 0.00000 0.00002 -1.18763 D5 -0.92890 0.00000 0.00002 0.00000 0.00002 -0.92888 D6 0.92883 0.00001 0.00002 0.00001 0.00003 0.92886 D7 3.04539 0.00000 -0.00002 0.00002 -0.00001 3.04538 D8 1.18766 0.00000 -0.00004 0.00002 -0.00003 1.18763 D9 -1.18763 0.00000 0.00000 0.00001 0.00002 -1.18761 D10 -3.04536 0.00000 -0.00002 0.00001 -0.00001 -3.04537 D11 0.92891 0.00000 -0.00002 0.00001 -0.00001 0.92890 D12 -0.92882 -0.00001 -0.00004 0.00001 -0.00003 -0.92886 D13 1.18753 0.00000 0.00001 -0.00001 0.00001 1.18754 D14 3.04531 0.00000 0.00000 -0.00001 0.00000 3.04530 D15 -3.04548 0.00000 0.00003 -0.00001 0.00003 -3.04545 D16 -1.18770 0.00000 0.00003 -0.00001 0.00002 -1.18768 D17 -0.92900 0.00000 0.00002 0.00000 0.00002 -0.92898 D18 0.92878 0.00000 0.00001 -0.00001 0.00001 0.92879 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-5.817767D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055782 -0.148841 -0.000147 2 1 0 -0.405756 -0.674971 0.889943 3 1 0 -0.402532 -0.673796 -0.892192 4 1 0 1.031441 -0.053608 0.001880 5 6 0 -0.058322 2.316483 1.425320 6 1 0 -0.406695 3.350939 1.434948 7 1 0 -0.408308 1.807001 2.325038 8 1 0 1.029047 2.268912 1.344760 9 6 0 -0.053125 2.318312 -1.422402 10 1 0 -0.399767 1.809955 -2.324049 11 1 0 -0.401507 3.352766 -1.432003 12 1 0 1.033945 2.270687 -1.337886 13 16 0 -0.842369 1.495321 -0.000504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091585 1.782139 0.000000 4 H 1.091387 1.800079 1.800077 0.000000 5 C 2.847769 3.058780 3.798830 2.971716 0.000000 6 H 3.798829 4.062633 4.649095 3.963945 1.091584 7 H 3.058771 2.867000 4.062629 3.306328 1.091584 8 H 2.971727 3.306353 3.963950 2.682803 1.091387 9 C 2.847746 3.798820 3.058744 2.971677 2.847727 10 H 3.058713 4.062590 2.866921 3.306231 3.798805 11 H 3.798814 4.649099 4.062585 3.963930 3.058750 12 H 2.971728 3.963945 3.306370 2.682783 2.971608 13 S 1.822633 2.386146 2.386133 2.431121 1.822638 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800075 1.800083 0.000000 9 C 3.058722 3.798803 2.971653 0.000000 10 H 4.062602 4.649096 3.963875 1.091583 0.000000 11 H 2.866956 4.062609 3.306302 1.091585 1.782138 12 H 3.306205 3.963851 2.682651 1.091390 1.800089 13 S 2.386137 2.386147 2.431126 1.822639 2.386159 11 12 13 11 H 0.000000 12 H 1.800077 0.000000 13 S 2.386137 2.431119 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 -1.582707 -0.445287 -0.265460 2 1 0 -1.847293 -1.445394 0.082873 3 1 0 -2.329940 0.270144 0.082904 4 1 0 -1.491008 -0.419466 -1.352682 5 6 0 1.177001 -1.147994 -0.265453 6 1 0 2.175390 -0.877063 0.082932 7 1 0 0.931051 -2.152849 0.082874 8 1 0 1.108839 -1.081452 -1.352674 9 6 0 0.405719 1.593296 -0.265447 10 1 0 -0.328146 2.322474 0.082828 11 1 0 1.398887 1.882734 0.082982 12 1 0 0.382316 1.500946 -1.352671 13 16 0 -0.000011 -0.000010 0.521174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072967 5.9071417 3.6664896 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 185.9414550817 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= 0.990233 0.000004 0.000001 0.139422 Ang= 16.03 deg. Keep R1 ints in memory in canonical form, NReq=18963022. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683275789 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -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 0.000001646 0.000004307 -0.000003357 2 1 -0.000000714 -0.000001043 0.000000236 3 1 0.000000240 0.000001717 0.000000539 4 1 -0.000003231 0.000000443 0.000002721 5 6 -0.000001159 -0.000000189 0.000000536 6 1 -0.000000087 0.000000326 0.000000338 7 1 0.000000697 -0.000000060 -0.000000056 8 1 0.000005096 -0.000000464 -0.000002362 9 6 0.000000593 0.000006662 -0.000000012 10 1 0.000000083 -0.000000303 -0.000000407 11 1 -0.000000532 0.000000198 -0.000000504 12 1 -0.000001494 0.000002194 -0.000001133 13 16 -0.000001136 -0.000013788 0.000003462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013788 RMS 0.000002983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006627 RMS 0.000002509 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -1.78D-06 DEPred=-5.82D-10 R= 3.06D+03 TightC=F SS= 1.41D+00 RLast= 9.59D-05 DXNew= 3.5676D-01 2.8760D-04 Trust test= 3.06D+03 RLast= 9.59D-05 DXMaxT set to 2.12D-01 ITU= 1 -1 0 1 -1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03309 0.04259 0.05220 0.05786 0.06715 Eigenvalues --- 0.09172 0.09916 0.10129 0.10606 0.11016 Eigenvalues --- 0.11960 0.15100 0.15662 0.15985 0.15999 Eigenvalues --- 0.16015 0.16146 0.17331 0.20887 0.24523 Eigenvalues --- 0.30177 0.34113 0.36579 0.37123 0.37212 Eigenvalues --- 0.37231 0.37285 0.38151 0.38573 0.48545 Eigenvalues --- 0.62704 0.85765 1.31286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35645 0.03342 0.14222 0.24401 0.22391 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R4 3.44428 -0.00001 -0.00001 0.00001 0.00000 3.44428 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06242 0.00000 0.00000 0.00001 0.00000 2.06243 R8 3.44429 0.00000 -0.00001 0.00001 0.00000 3.44429 R9 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R10 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44429 0.00001 -0.00001 0.00001 0.00001 3.44430 A1 1.90998 0.00000 0.00000 0.00001 0.00000 1.90998 A2 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A3 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A4 1.93899 0.00000 0.00000 0.00001 0.00000 1.93899 A5 1.87190 0.00000 0.00000 -0.00001 -0.00001 1.87189 A6 1.92965 0.00000 0.00001 -0.00001 0.00000 1.92965 A7 1.90998 0.00000 0.00000 0.00001 0.00000 1.90998 A8 1.93899 0.00000 0.00000 -0.00001 0.00000 1.93898 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93900 0.00000 0.00001 -0.00001 0.00000 1.93900 A11 1.87191 0.00000 0.00000 0.00001 0.00001 1.87191 A12 1.92966 0.00000 -0.00001 0.00000 0.00000 1.92965 A13 1.90998 0.00000 0.00000 0.00001 0.00000 1.90998 A14 1.93900 0.00000 0.00000 -0.00001 -0.00001 1.93900 A15 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A16 1.93898 0.00000 0.00000 0.00000 0.00000 1.93898 A17 1.87189 0.00000 0.00000 0.00000 0.00001 1.87190 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79324 0.00000 0.00001 -0.00001 0.00000 1.79324 A20 1.79322 0.00001 0.00000 0.00000 0.00001 1.79323 A21 1.79320 -0.00001 -0.00001 0.00000 -0.00001 1.79319 D1 1.18762 0.00000 0.00001 0.00000 0.00001 1.18763 D2 3.04536 0.00000 0.00000 0.00000 0.00000 3.04536 D3 -3.04537 0.00000 0.00001 0.00001 0.00001 -3.04535 D4 -1.18763 0.00000 0.00000 0.00000 0.00000 -1.18763 D5 -0.92888 0.00000 0.00001 0.00000 0.00001 -0.92887 D6 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D7 3.04538 0.00000 -0.00001 0.00001 0.00000 3.04538 D8 1.18763 0.00000 -0.00001 0.00001 0.00000 1.18763 D9 -1.18761 0.00000 -0.00001 0.00002 0.00001 -1.18760 D10 -3.04537 0.00000 -0.00001 0.00002 0.00001 -3.04536 D11 0.92890 0.00000 -0.00001 0.00002 0.00001 0.92891 D12 -0.92886 0.00000 -0.00001 0.00001 0.00001 -0.92885 D13 1.18754 0.00000 0.00000 -0.00001 0.00000 1.18753 D14 3.04530 0.00000 0.00001 -0.00001 -0.00001 3.04530 D15 -3.04545 0.00000 0.00000 0.00000 0.00000 -3.04545 D16 -1.18768 0.00000 0.00000 -0.00001 0.00000 -1.18769 D17 -0.92898 0.00000 0.00000 0.00001 0.00000 -0.92898 D18 0.92879 0.00000 0.00000 0.00000 0.00000 0.92879 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000034 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.146270D-10 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) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.096 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2527 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0957 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2517 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.561 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4337 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0957 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2517 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0964 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2524 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5611 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4338 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0968 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2531 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0955 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2515 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5603 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7453 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7442 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.743 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0458 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4863 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.4866 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0461 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2209 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.2196 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4876 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0461 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0451 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4866 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2219 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2195 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0407 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4831 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4915 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0492 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2267 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055782 -0.148841 -0.000147 2 1 0 -0.405756 -0.674971 0.889943 3 1 0 -0.402532 -0.673796 -0.892192 4 1 0 1.031441 -0.053608 0.001880 5 6 0 -0.058322 2.316483 1.425320 6 1 0 -0.406695 3.350939 1.434948 7 1 0 -0.408308 1.807001 2.325038 8 1 0 1.029047 2.268912 1.344760 9 6 0 -0.053125 2.318312 -1.422402 10 1 0 -0.399767 1.809955 -2.324049 11 1 0 -0.401507 3.352766 -1.432003 12 1 0 1.033945 2.270687 -1.337886 13 16 0 -0.842369 1.495321 -0.000504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091584 0.000000 3 H 1.091585 1.782139 0.000000 4 H 1.091387 1.800079 1.800077 0.000000 5 C 2.847769 3.058780 3.798830 2.971716 0.000000 6 H 3.798829 4.062633 4.649095 3.963945 1.091584 7 H 3.058771 2.867000 4.062629 3.306328 1.091584 8 H 2.971727 3.306353 3.963950 2.682803 1.091387 9 C 2.847746 3.798820 3.058744 2.971677 2.847727 10 H 3.058713 4.062590 2.866921 3.306231 3.798805 11 H 3.798814 4.649099 4.062585 3.963930 3.058750 12 H 2.971728 3.963945 3.306370 2.682783 2.971608 13 S 1.822633 2.386146 2.386133 2.431121 1.822638 6 7 8 9 10 6 H 0.000000 7 H 1.782136 0.000000 8 H 1.800075 1.800083 0.000000 9 C 3.058722 3.798803 2.971653 0.000000 10 H 4.062602 4.649096 3.963875 1.091583 0.000000 11 H 2.866956 4.062609 3.306302 1.091585 1.782138 12 H 3.306205 3.963851 2.682651 1.091390 1.800089 13 S 2.386137 2.386147 2.431126 1.822639 2.386159 11 12 13 11 H 0.000000 12 H 1.800077 0.000000 13 S 2.386137 2.431119 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 -1.582707 -0.445287 -0.265460 2 1 0 -1.847293 -1.445394 0.082873 3 1 0 -2.329940 0.270144 0.082904 4 1 0 -1.491008 -0.419466 -1.352682 5 6 0 1.177001 -1.147994 -0.265453 6 1 0 2.175390 -0.877063 0.082932 7 1 0 0.931051 -2.152849 0.082874 8 1 0 1.108839 -1.081452 -1.352674 9 6 0 0.405719 1.593296 -0.265447 10 1 0 -0.328146 2.322474 0.082828 11 1 0 1.398887 1.882734 0.082982 12 1 0 0.382316 1.500946 -1.352671 13 16 0 -0.000011 -0.000010 0.521174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072967 5.9071417 3.6664896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48795 0.48795 0.56394 Alpha virt. eigenvalues -- 0.58599 0.59307 0.59308 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10800 1.10801 1.21620 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81889 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16389 Alpha virt. eigenvalues -- 2.16389 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63300 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162908 0.381889 0.381889 0.376171 -0.030110 0.002099 2 H 0.381889 0.462081 -0.014793 -0.018450 -0.000572 0.000001 3 H 0.381889 -0.014793 0.462083 -0.018449 0.002099 -0.000052 4 H 0.376171 -0.018450 -0.018449 0.492234 -0.004100 0.000005 5 C -0.030110 -0.000572 0.002099 -0.004100 5.162914 0.381889 6 H 0.002099 0.000001 -0.000052 0.000005 0.381889 0.462083 7 H -0.000573 0.001494 0.000001 -0.000283 0.381889 -0.014793 8 H -0.004100 -0.000283 0.000005 0.004023 0.376172 -0.018450 9 C -0.030109 0.002099 -0.000573 -0.004101 -0.030112 -0.000572 10 H -0.000573 0.000001 0.001494 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000572 0.001494 12 H -0.004100 0.000005 -0.000283 0.004023 -0.004101 -0.000283 13 S 0.250602 -0.030590 -0.030590 -0.032215 0.250601 -0.030590 7 8 9 10 11 12 1 C -0.000573 -0.004100 -0.030109 -0.000573 0.002099 -0.004100 2 H 0.001494 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000573 0.001494 0.000001 -0.000283 4 H -0.000283 0.004023 -0.004101 -0.000283 0.000005 0.004023 5 C 0.381889 0.376172 -0.030112 0.002099 -0.000572 -0.004101 6 H -0.014793 -0.018450 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462081 -0.018449 0.002099 -0.000052 0.000001 0.000005 8 H -0.018449 0.492232 -0.004101 0.000005 -0.000283 0.004025 9 C 0.002099 -0.004101 5.162912 0.381888 0.381890 0.376170 10 H -0.000052 0.000005 0.381888 0.462080 -0.014792 -0.018448 11 H 0.000001 -0.000283 0.381890 -0.014792 0.462081 -0.018450 12 H 0.000005 0.004025 0.376170 -0.018448 -0.018450 0.492234 13 S -0.030589 -0.032214 0.250607 -0.030589 -0.030591 -0.032215 13 1 C 0.250602 2 H -0.030590 3 H -0.030590 4 H -0.032215 5 C 0.250601 6 H -0.030590 7 H -0.030589 8 H -0.032214 9 C 0.250607 10 H -0.030589 11 H -0.030591 12 H -0.032215 13 S 14.971352 Mulliken charges: 1 1 C -0.488093 2 H 0.217169 3 H 0.217168 4 H 0.201418 5 C -0.488095 6 H 0.217168 7 H 0.217168 8 H 0.201418 9 C -0.488098 10 H 0.217169 11 H 0.217170 12 H 0.201418 13 S 0.557020 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147662 5 C 0.147659 9 C 0.147659 13 S 0.557020 Electronic spatial extent (au): = 413.9544 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8899 YY= -22.8902 ZZ= -30.6369 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5824 YY= 2.5822 ZZ= -5.1645 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0459 YYY= 2.2045 ZZZ= -5.4635 XYY= 2.0455 XXY= -2.2046 XXZ= 0.7845 XZZ= 0.0003 YZZ= 0.0000 YYZ= 0.7845 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2096 YYYY= -194.2030 ZZZZ= -76.3858 XXXY= -0.0001 XXXZ= 1.7569 YYYX= -0.0001 YYYZ= -1.8929 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -64.7351 XXZZ= -50.5169 YYZZ= -50.5168 XXYZ= 1.8932 YYXZ= -1.7562 ZZXY= 0.0003 N-N= 1.859414550817D+02 E-N=-1.583507022977D+03 KE= 5.151294926035D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\05- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9\\scation\\1,1\C,-0.0557816793,-0.1488412639,-0.0001469 959\H,-0.4057563373,-0.6749711636,0.8899430515\H,-0.4025317551,-0.6737 956985,-0.8921921721\H,1.0314409226,-0.0536076549,0.0018798182\C,-0.05 83223711,2.3164829128,1.4253198843\H,-0.4066948655,3.3509390643,1.4349 476539\H,-0.4083080623,1.8070008385,2.325038388\H,1.0290470308,2.26891 22284,1.3447595038\C,-0.0531251161,2.3183116105,-1.4224021246\H,-0.399 7670446,1.8099548808,-2.324048752\H,-0.4015071275,3.3527659456,-1.4320 028647\H,1.0339449828,2.270686756,-1.3378859703\S,-0.8423690573,1.4953 210041,-0.0005037002\\Version=ES64L-G09RevD.01\State=1-A\HF=-517.68327 58\RMSD=3.639e-10\RMSF=2.983e-06\Dipole=0.379693,-0.0000015,0.0006963\ Quadrupole=-3.8396875,1.9199291,1.9197584,0.0001529,-0.0105006,0.00004 02\PG=C01 [X(C3H9S1)]\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 17 minutes 30.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 18:20:58 2014.