Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86481/Gau-17273.inp" -scrdir="/home/scan-user-1/run/86481/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17274. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6345841.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 nosymm ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.06779 1.36333 -0.3669 H -0.29047 0.86005 -1.24055 H -0.28728 2.3727 -0.36593 H 1.13779 1.36164 -0.36787 C 0.06504 -1.21149 1.11746 H -0.29163 -1.71589 1.99111 H -0.29323 -1.71476 0.24381 H 1.13504 -1.2132 1.11648 C 0.0705 1.36141 2.60515 H -0.28455 2.37078 2.60612 H -0.28617 0.85701 3.4788 H 1.1405 1.3597 2.60417 S -0.53889 0.50538 1.11912 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) 1.82 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) 1.82 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) 1.82 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) 109.4713 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.9989 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.0011 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0011 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 59.9989 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.9998 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9998 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.0002 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.9998 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 59.9998 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0002 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9999 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9999 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9999 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0001 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0001 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.9999 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 0.067788 1.363333 -0.366901 2 1 0 -0.290466 0.860054 -1.240551 3 1 0 -0.287284 2.372701 -0.365933 4 1 0 1.137786 1.361643 -0.367870 5 6 0 0.065038 -1.211493 1.117460 6 1 0 -0.291632 -1.715890 1.991114 7 1 0 -0.293234 -1.714761 0.243812 8 1 0 1.135036 -1.213200 1.116478 9 6 0 0.070503 1.361410 2.605145 10 1 0 -0.284552 2.370784 2.606122 11 1 0 -0.286171 0.857012 3.478796 12 1 0 1.140501 1.359702 2.604168 13 16 0 -0.538889 0.505385 1.119123 --------------------------------------------------------------------- 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 2.972047 3.158782 3.895001 3.158801 0.000000 6 H 3.895001 4.132692 4.719350 4.132705 1.070000 7 H 3.158793 2.972038 4.132695 3.447642 1.070000 8 H 3.158790 3.447611 4.132701 2.972055 1.070000 9 C 2.972048 3.895001 3.158802 3.158784 2.972047 10 H 3.158792 4.132703 2.972057 3.447613 3.895001 11 H 3.895001 4.719350 4.132706 4.132693 3.158792 12 H 3.158793 4.132696 3.447642 2.972040 3.158791 13 S 1.820000 2.399076 2.399076 2.399076 1.820000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.158789 3.895001 3.158794 0.000000 10 H 4.132697 4.719350 4.132700 1.070000 0.000000 11 H 2.972045 4.132698 3.447630 1.070000 1.747303 12 H 3.447623 4.132699 2.972049 1.070000 1.747303 13 S 2.399076 2.399076 2.399076 1.820000 2.399076 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.399076 2.399076 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 5.8557407 5.8557369 3.3844308 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.9771564624 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 6.34D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.672368961 A.U. after 13 cycles NFock= 13 Conv=0.52D-09 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16064 -10.41440 -10.41440 -10.41439 -8.21978 Alpha occ. eigenvalues -- -6.18283 -6.18283 -6.17540 -1.06422 -0.92905 Alpha occ. eigenvalues -- -0.92905 -0.81581 -0.66553 -0.66553 -0.66442 Alpha occ. eigenvalues -- -0.62233 -0.62233 -0.61124 -0.59400 -0.59400 Alpha occ. eigenvalues -- -0.48937 Alpha virt. eigenvalues -- -0.16047 -0.15869 -0.15869 -0.09813 -0.05191 Alpha virt. eigenvalues -- -0.05191 -0.04053 -0.02215 -0.02215 -0.00394 Alpha virt. eigenvalues -- -0.00394 0.01638 0.17145 0.17773 0.17774 Alpha virt. eigenvalues -- 0.22581 0.22982 0.22982 0.37342 0.40765 Alpha virt. eigenvalues -- 0.40765 0.43295 0.48332 0.48332 0.54737 Alpha virt. eigenvalues -- 0.57995 0.60733 0.60733 0.66467 0.66643 Alpha virt. eigenvalues -- 0.66643 0.68873 0.69738 0.69738 0.72015 Alpha virt. eigenvalues -- 0.72015 0.74412 0.81496 0.81496 1.07049 Alpha virt. eigenvalues -- 1.07243 1.07243 1.19999 1.23550 1.23550 Alpha virt. eigenvalues -- 1.32732 1.32732 1.41990 1.75291 1.83876 Alpha virt. eigenvalues -- 1.83876 1.83912 1.86086 1.86086 1.87084 Alpha virt. eigenvalues -- 1.89716 1.89716 1.92688 1.92688 1.94210 Alpha virt. eigenvalues -- 2.14472 2.14978 2.15066 2.15066 2.17170 Alpha virt. eigenvalues -- 2.17170 2.42515 2.47014 2.47014 2.63551 Alpha virt. eigenvalues -- 2.63551 2.66522 2.67733 2.67733 2.67760 Alpha virt. eigenvalues -- 2.99992 3.04454 3.04454 3.23881 3.24916 Alpha virt. eigenvalues -- 3.24917 3.26043 3.26043 3.26803 3.70326 Alpha virt. eigenvalues -- 4.18036 4.22733 4.22733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134692 0.385672 0.385673 0.376959 -0.024733 0.001646 2 H 0.385672 0.451915 -0.014639 -0.020869 -0.000430 0.000011 3 H 0.385673 -0.014639 0.451915 -0.020869 0.001646 -0.000033 4 H 0.376959 -0.020869 -0.020869 0.500726 -0.002900 -0.000036 5 C -0.024733 -0.000430 0.001646 -0.002900 5.134696 0.385672 6 H 0.001646 0.000011 -0.000033 -0.000036 0.385672 0.451915 7 H -0.000430 0.001193 0.000011 -0.000302 0.385672 -0.014639 8 H -0.002900 -0.000302 -0.000036 0.002764 0.376959 -0.020869 9 C -0.024733 0.001646 -0.000430 -0.002900 -0.024733 -0.000430 10 H -0.000430 0.000011 0.001193 -0.000302 0.001646 0.000011 11 H 0.001646 -0.000033 0.000011 -0.000036 -0.000430 0.001193 12 H -0.002900 -0.000036 -0.000302 0.002765 -0.002900 -0.000302 13 S 0.258549 -0.026715 -0.026715 -0.037386 0.258548 -0.026715 7 8 9 10 11 12 1 C -0.000430 -0.002900 -0.024733 -0.000430 0.001646 -0.002900 2 H 0.001193 -0.000302 0.001646 0.000011 -0.000033 -0.000036 3 H 0.000011 -0.000036 -0.000430 0.001193 0.000011 -0.000302 4 H -0.000302 0.002764 -0.002900 -0.000302 -0.000036 0.002765 5 C 0.385672 0.376959 -0.024733 0.001646 -0.000430 -0.002900 6 H -0.014639 -0.020869 -0.000430 0.000011 0.001193 -0.000302 7 H 0.451915 -0.020869 0.001646 -0.000033 0.000011 -0.000036 8 H -0.020869 0.500724 -0.002900 -0.000036 -0.000302 0.002765 9 C 0.001646 -0.002900 5.134692 0.385672 0.385673 0.376959 10 H -0.000033 -0.000036 0.385672 0.451915 -0.014639 -0.020869 11 H 0.000011 -0.000302 0.385673 -0.014639 0.451915 -0.020869 12 H -0.000036 0.002765 0.376959 -0.020869 -0.020869 0.500726 13 S -0.026715 -0.037386 0.258549 -0.026715 -0.026715 -0.037386 13 1 C 0.258549 2 H -0.026715 3 H -0.026715 4 H -0.037386 5 C 0.258548 6 H -0.026715 7 H -0.026715 8 H -0.037386 9 C 0.258549 10 H -0.026715 11 H -0.026715 12 H -0.037386 13 S 14.973269 Mulliken charges: 1 1 C -0.488712 2 H 0.222574 3 H 0.222575 4 H 0.202385 5 C -0.488714 6 H 0.222575 7 H 0.222575 8 H 0.202386 9 C -0.488712 10 H 0.222575 11 H 0.222575 12 H 0.202385 13 S 0.523534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158822 5 C 0.158822 9 C 0.158822 13 S 0.523534 Electronic spatial extent (au): = 656.7871 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4366 Y= 2.4226 Z= 5.3726 Tot= 5.9097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5921 YY= -20.3212 ZZ= -15.5336 XY= 0.2363 XZ= 0.4975 YZ= 2.7098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1098 YY= 2.1611 ZZ= 6.9487 XY= 0.2363 XZ= 0.4975 YZ= 2.7098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1859 YYY= -36.6710 ZZZ= -65.5710 XYY= 2.2238 XXY= -15.9613 XXZ= -35.3527 XZZ= 2.6783 YZZ= -3.1713 YYZ= -22.7430 XYZ= 0.2732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.5841 YYYY= -242.4023 ZZZZ= -354.5903 XXXY= 9.0489 XXXZ= 20.2709 YYYX= 1.2248 YYYZ= -41.0362 ZZZX= 7.6905 ZZZY= -17.4275 XXYY= -58.6620 XXZZ= -90.1466 YYZZ= -93.0271 XXYZ= -17.8576 YYXZ= 2.4757 ZZXY= 3.2941 N-N= 1.849771564624D+02 E-N=-1.581772241216D+03 KE= 5.153530745833D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015705381 -0.007637076 0.013148522 2 1 -0.009124800 -0.010490392 -0.008857409 3 1 -0.009075553 0.012938433 0.004690019 4 1 0.016383351 0.000941928 -0.001686117 5 6 0.015723710 0.015179401 -0.000004768 6 1 -0.009091574 -0.002408338 0.013539928 7 1 -0.009116393 -0.002390883 -0.013526303 8 1 0.016382954 -0.001959995 -0.000016208 9 6 0.015681417 -0.007620516 -0.013186968 10 1 -0.009083817 0.012944633 -0.004656820 11 1 -0.009108886 -0.010501632 0.008860419 12 1 0.016386604 0.000939592 0.001657572 13 16 -0.041662393 0.000064845 0.000038133 ------------------------------------------------------------------- Cartesian Forces: Max 0.041662393 RMS 0.012000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016386453 RMS 0.008155197 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 --- 0.00230 0.00230 0.00230 0.02707 0.07239 Eigenvalues --- 0.07239 0.07239 0.07239 0.07239 0.07239 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16083 Eigenvalues --- 0.16083 0.24602 0.24602 0.24602 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.92555619D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07178811 RMS(Int)= 0.00513436 Iteration 2 RMS(Cart)= 0.00858781 RMS(Int)= 0.00314521 Iteration 3 RMS(Cart)= 0.00001626 RMS(Int)= 0.00314515 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00314515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01522 0.00000 0.03887 0.03887 2.06088 R2 2.02201 0.01522 0.00000 0.03887 0.03887 2.06088 R3 2.02201 0.01638 0.00000 0.04184 0.04184 2.06385 R4 3.43930 -0.00333 0.00000 -0.01255 -0.01255 3.42675 R5 2.02201 0.01522 0.00000 0.03887 0.03887 2.06088 R6 2.02201 0.01522 0.00000 0.03887 0.03887 2.06088 R7 2.02201 0.01639 0.00000 0.04185 0.04185 2.06386 R8 3.43930 -0.00333 0.00000 -0.01255 -0.01255 3.42675 R9 2.02201 0.01522 0.00000 0.03887 0.03887 2.06088 R10 2.02201 0.01522 0.00000 0.03887 0.03887 2.06088 R11 2.02201 0.01638 0.00000 0.04184 0.04184 2.06385 R12 3.43930 -0.00333 0.00000 -0.01255 -0.01255 3.42675 A1 1.91063 0.00500 0.00000 0.01252 0.01006 1.92069 A2 1.91063 0.00277 0.00000 0.02317 0.02359 1.93422 A3 1.91063 -0.00861 0.00000 -0.05189 -0.05271 1.85793 A4 1.91063 0.00277 0.00000 0.02316 0.02358 1.93421 A5 1.91063 -0.00861 0.00000 -0.05190 -0.05272 1.85791 A6 1.91063 0.00668 0.00000 0.04495 0.04535 1.95599 A7 1.91063 0.00501 0.00000 0.01254 0.01008 1.92071 A8 1.91063 0.00277 0.00000 0.02316 0.02358 1.93421 A9 1.91063 -0.00862 0.00000 -0.05191 -0.05273 1.85790 A10 1.91063 0.00277 0.00000 0.02316 0.02358 1.93421 A11 1.91063 -0.00862 0.00000 -0.05191 -0.05273 1.85791 A12 1.91063 0.00668 0.00000 0.04497 0.04537 1.95601 A13 1.91063 0.00500 0.00000 0.01252 0.01006 1.92069 A14 1.91063 0.00277 0.00000 0.02316 0.02358 1.93421 A15 1.91063 -0.00861 0.00000 -0.05190 -0.05272 1.85791 A16 1.91063 0.00277 0.00000 0.02317 0.02359 1.93422 A17 1.91063 -0.00861 0.00000 -0.05189 -0.05271 1.85793 A18 1.91063 0.00668 0.00000 0.04495 0.04535 1.95599 A19 1.91063 -0.00367 0.00000 -0.07924 -0.09055 1.82008 A20 1.91063 -0.00367 0.00000 -0.07926 -0.09057 1.82007 A21 1.91063 -0.00367 0.00000 -0.07924 -0.09055 1.82008 D1 1.04718 0.00671 0.00000 0.12114 0.11782 1.16499 D2 3.14157 -0.00229 0.00000 -0.07296 -0.07212 3.06946 D3 3.14157 0.00229 0.00000 0.07292 0.07208 -3.06953 D4 -1.04722 -0.00671 0.00000 -0.12118 -0.11786 -1.16507 D5 -1.04722 0.00449 0.00000 0.09702 0.09494 -0.95228 D6 1.04718 -0.00450 0.00000 -0.09708 -0.09500 0.95218 D7 3.14159 -0.00229 0.00000 -0.07295 -0.07211 3.06948 D8 1.04719 0.00671 0.00000 0.12117 0.11784 1.16503 D9 -1.04720 -0.00671 0.00000 -0.12117 -0.11784 -1.16504 D10 3.14159 0.00229 0.00000 0.07295 0.07211 -3.06949 D11 1.04719 -0.00450 0.00000 -0.09706 -0.09497 0.95222 D12 -1.04720 0.00450 0.00000 0.09706 0.09497 -0.95223 D13 1.04720 0.00671 0.00000 0.12119 0.11786 1.16505 D14 3.14159 -0.00229 0.00000 -0.07292 -0.07208 3.06951 D15 3.14159 0.00229 0.00000 0.07296 0.07212 -3.06948 D16 -1.04720 -0.00671 0.00000 -0.12114 -0.11782 -1.16502 D17 -1.04720 0.00450 0.00000 0.09708 0.09500 -0.95220 D18 1.04720 -0.00449 0.00000 -0.09702 -0.09494 0.95226 Item Value Threshold Converged? Maximum Force 0.016386 0.000015 NO RMS Force 0.008155 0.000010 NO Maximum Displacement 0.240467 0.000060 NO RMS Displacement 0.079367 0.000040 NO Predicted change in Energy=-1.108674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079034 1.331915 -0.312598 2 1 0 -0.291181 0.811635 -1.196677 3 1 0 -0.287971 2.358824 -0.302082 4 1 0 1.170373 1.309297 -0.277384 5 6 0 0.076375 -1.148787 1.117490 6 1 0 -0.292233 -1.653678 2.011111 7 1 0 -0.293870 -1.652524 0.223895 8 1 0 1.167787 -1.108755 1.116517 9 6 0 0.081650 1.330062 2.550781 10 1 0 -0.285356 2.356989 2.542253 11 1 0 -0.286967 0.808650 3.434861 12 1 0 1.172923 1.307473 2.513554 13 16 0 -0.666139 0.505580 1.119239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090571 0.000000 3 H 1.090571 1.787206 0.000000 4 H 1.092141 1.796916 1.796910 0.000000 5 C 2.863397 3.055114 3.801483 3.030624 0.000000 6 H 3.801477 4.045698 4.631528 4.019408 1.090571 7 H 3.055121 2.844312 4.045690 3.341807 1.090571 8 H 3.030615 3.341759 4.019423 2.791047 1.092146 9 C 2.863381 3.801475 3.055127 3.030555 2.863397 10 H 3.055115 4.045707 2.844337 3.341729 3.801481 11 H 3.801475 4.631541 4.045712 4.019359 3.055124 12 H 3.030566 4.019362 3.341760 2.790939 3.030614 13 S 1.813359 2.365952 2.365941 2.443213 1.813356 6 7 8 9 10 6 H 0.000000 7 H 1.787217 0.000000 8 H 1.796913 1.796914 0.000000 9 C 3.055116 3.801477 3.030616 0.000000 10 H 4.045690 4.631527 4.019419 1.090571 0.000000 11 H 2.844319 4.045705 3.341776 1.090571 1.787206 12 H 3.341788 4.019403 2.791038 1.092142 1.796910 13 S 2.365932 2.365933 2.443229 1.813359 2.365941 11 12 13 11 H 0.000000 12 H 1.796917 0.000000 13 S 2.365952 2.443214 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9407226 5.9406580 3.6298045 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.2444958348 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.46D-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= -0.076473 0.000115 0.000070 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.682787654 A.U. after 12 cycles NFock= 12 Conv=0.25D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002419413 0.000252552 -0.000450382 2 1 -0.000337231 0.000942023 -0.001336579 3 1 -0.000338375 0.000689865 -0.001482609 4 1 -0.000408052 -0.000725545 0.001261193 5 6 0.002422877 -0.000531821 -0.000002658 6 1 -0.000340379 -0.001627531 -0.000146322 7 1 -0.000340091 -0.001627691 0.000144825 8 1 -0.000405565 0.001459767 0.000001326 9 6 0.002420188 0.000252019 0.000446350 10 1 -0.000335666 0.000687900 0.001484153 11 1 -0.000334721 0.000940215 0.001338444 12 1 -0.000410486 -0.000723607 -0.001261483 13 16 -0.004011911 0.000011853 0.000003744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011911 RMS 0.001220295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722950 RMS 0.001326942 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= -1.04D-02 DEPred=-1.11D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 5.0454D-01 1.4528D+00 Trust test= 9.40D-01 RLast= 4.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.04084 0.07100 Eigenvalues --- 0.07100 0.07100 0.07784 0.07784 0.07809 Eigenvalues --- 0.13922 0.13922 0.15924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18126 0.24602 0.24602 0.25032 0.36316 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37438 RFO step: Lambda=-6.83591605D-04 EMin= 2.29999999D-03 Quartic linear search produced a step of 0.02452. Iteration 1 RMS(Cart)= 0.02456900 RMS(Int)= 0.00048181 Iteration 2 RMS(Cart)= 0.00065734 RMS(Int)= 0.00022321 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00075 0.00095 0.00229 0.00324 2.06413 R2 2.06088 0.00075 0.00095 0.00229 0.00325 2.06413 R3 2.06385 -0.00035 0.00103 -0.00069 0.00034 2.06419 R4 3.42675 0.00266 -0.00031 0.01090 0.01059 3.43734 R5 2.06088 0.00075 0.00095 0.00229 0.00325 2.06413 R6 2.06088 0.00075 0.00095 0.00229 0.00325 2.06413 R7 2.06386 -0.00035 0.00103 -0.00069 0.00034 2.06419 R8 3.42675 0.00267 -0.00031 0.01092 0.01061 3.43736 R9 2.06088 0.00075 0.00095 0.00229 0.00325 2.06413 R10 2.06088 0.00075 0.00095 0.00229 0.00325 2.06413 R11 2.06385 -0.00035 0.00103 -0.00069 0.00034 2.06419 R12 3.42675 0.00266 -0.00031 0.01090 0.01059 3.43734 A1 1.92069 -0.00167 0.00025 -0.01082 -0.01068 1.91001 A2 1.93422 0.00033 0.00058 0.00230 0.00293 1.93715 A3 1.85793 0.00190 -0.00129 0.01176 0.01044 1.86837 A4 1.93421 0.00033 0.00058 0.00228 0.00291 1.93712 A5 1.85791 0.00190 -0.00129 0.01175 0.01043 1.86835 A6 1.95599 -0.00272 0.00111 -0.01688 -0.01572 1.94027 A7 1.92071 -0.00167 0.00025 -0.01081 -0.01067 1.91004 A8 1.93421 0.00033 0.00058 0.00231 0.00294 1.93715 A9 1.85790 0.00190 -0.00129 0.01175 0.01043 1.86833 A10 1.93421 0.00033 0.00058 0.00231 0.00294 1.93715 A11 1.85791 0.00190 -0.00129 0.01175 0.01043 1.86834 A12 1.95601 -0.00272 0.00111 -0.01690 -0.01574 1.94026 A13 1.92069 -0.00167 0.00025 -0.01082 -0.01068 1.91001 A14 1.93421 0.00033 0.00058 0.00228 0.00291 1.93712 A15 1.85791 0.00190 -0.00129 0.01175 0.01043 1.86834 A16 1.93422 0.00033 0.00058 0.00230 0.00293 1.93715 A17 1.85793 0.00190 -0.00129 0.01176 0.01044 1.86837 A18 1.95599 -0.00272 0.00111 -0.01688 -0.01572 1.94027 A19 1.82008 -0.00081 -0.00222 -0.01805 -0.02108 1.79900 A20 1.82007 -0.00082 -0.00222 -0.01807 -0.02110 1.79896 A21 1.82008 -0.00081 -0.00222 -0.01805 -0.02108 1.79900 D1 1.16499 0.00077 0.00289 0.01667 0.01933 1.18432 D2 3.06946 -0.00070 -0.00177 -0.01596 -0.01764 3.05182 D3 -3.06953 0.00070 0.00177 0.01563 0.01731 -3.05223 D4 -1.16507 -0.00077 -0.00289 -0.01699 -0.01966 -1.18473 D5 -0.95228 0.00073 0.00233 0.01613 0.01830 -0.93398 D6 0.95218 -0.00074 -0.00233 -0.01649 -0.01866 0.93352 D7 3.06948 -0.00070 -0.00177 -0.01580 -0.01748 3.05201 D8 1.16503 0.00077 0.00289 0.01684 0.01951 1.18454 D9 -1.16504 -0.00077 -0.00289 -0.01683 -0.01950 -1.18454 D10 -3.06949 0.00070 0.00177 0.01581 0.01749 -3.05200 D11 0.95222 -0.00074 -0.00233 -0.01632 -0.01849 0.93374 D12 -0.95223 0.00074 0.00233 0.01633 0.01850 -0.93373 D13 1.16505 0.00077 0.00289 0.01704 0.01971 1.18476 D14 3.06951 -0.00070 -0.00177 -0.01559 -0.01726 3.05225 D15 -3.06948 0.00070 0.00177 0.01601 0.01769 -3.05179 D16 -1.16502 -0.00077 -0.00289 -0.01662 -0.01928 -1.18430 D17 -0.95220 0.00074 0.00233 0.01655 0.01872 -0.93349 D18 0.95226 -0.00073 -0.00233 -0.01608 -0.01825 0.93401 Item Value Threshold Converged? Maximum Force 0.002723 0.000015 NO RMS Force 0.001327 0.000010 NO Maximum Displacement 0.085554 0.000060 NO RMS Displacement 0.024889 0.000040 NO Predicted change in Energy=-3.523327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075512 1.327631 -0.305165 2 1 0 -0.280626 0.817368 -1.202880 3 1 0 -0.277651 2.361239 -0.310330 4 1 0 1.165004 1.286759 -0.238059 5 6 0 0.072778 -1.140230 1.117500 6 1 0 -0.281941 -1.661990 2.009148 7 1 0 -0.283563 -1.660836 0.225825 8 1 0 1.162402 -1.063482 1.116559 9 6 0 0.078109 1.325793 2.543348 10 1 0 -0.275068 2.359384 2.550507 11 1 0 -0.276369 0.814353 3.441049 12 1 0 1.167477 1.285037 2.474187 13 16 0 -0.701640 0.505655 1.119271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092288 0.000000 3 H 1.092289 1.783309 0.000000 4 H 1.092322 1.800292 1.800273 0.000000 5 C 2.848565 3.056346 3.797602 2.986766 0.000000 6 H 3.797585 4.057628 4.643960 3.979787 1.092289 7 H 3.056439 2.860542 4.057657 3.316903 1.092289 8 H 2.986646 3.316584 3.979759 2.712679 1.092325 9 C 2.848515 3.797553 3.056499 2.986484 2.848568 10 H 3.056515 4.057802 2.860838 3.316689 3.797605 11 H 3.797552 4.643932 4.057795 3.979517 3.056334 12 H 2.986470 3.979515 3.316646 2.712247 2.986785 13 S 1.818964 2.380505 2.380486 2.436560 1.818973 6 7 8 9 10 6 H 0.000000 7 H 1.783324 0.000000 8 H 1.800293 1.800293 0.000000 9 C 3.056444 3.797587 2.986646 0.000000 10 H 4.057655 4.643962 3.979766 1.092289 0.000000 11 H 2.860532 4.057620 3.316561 1.092288 1.783309 12 H 3.316933 3.979801 2.712697 1.092322 1.800272 13 S 2.380486 2.380487 2.436566 1.818964 2.380485 11 12 13 11 H 0.000000 12 H 1.800293 0.000000 13 S 2.380505 2.436562 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9209565 5.9207518 3.6628661 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0763305187 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 off. 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= -0.025758 0.000044 0.000024 Rot= 1.000000 0.000000 0.000000 0.000008 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.683227117 A.U. after 11 cycles NFock= 11 Conv=0.14D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413681 0.000742705 -0.001289051 2 1 0.000182706 0.000443136 0.000158498 3 1 0.000180233 -0.000358911 -0.000305071 4 1 -0.000638539 -0.000315411 0.000554455 5 6 0.000411086 -0.001488768 -0.000001244 6 1 0.000181524 -0.000084525 -0.000463336 7 1 0.000182352 -0.000085070 0.000462851 8 1 -0.000638640 0.000636047 0.000001033 9 6 0.000416092 0.000741079 0.001289287 10 1 0.000180733 -0.000359334 0.000304219 11 1 0.000182469 0.000443297 -0.000158257 12 1 -0.000639198 -0.000315140 -0.000553663 13 16 -0.000414500 0.000000894 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488768 RMS 0.000538174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200528 RMS 0.000485095 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.39D-04 DEPred=-3.52D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 8.4853D-01 2.9527D-01 Trust test= 1.25D+00 RLast= 9.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03989 0.07158 Eigenvalues --- 0.07158 0.07158 0.07706 0.07706 0.07864 Eigenvalues --- 0.13507 0.13507 0.14512 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16554 0.23796 0.24602 0.24602 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37943 RFO step: Lambda=-3.25773520D-05 EMin= 2.29998076D-03 Quartic linear search produced a step of 0.31055. Iteration 1 RMS(Cart)= 0.00896214 RMS(Int)= 0.00007998 Iteration 2 RMS(Cart)= 0.00006661 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 -0.00040 0.00101 -0.00186 -0.00085 2.06327 R2 2.06413 -0.00040 0.00101 -0.00186 -0.00085 2.06328 R3 2.06419 -0.00059 0.00011 -0.00167 -0.00156 2.06263 R4 3.43734 0.00098 0.00329 0.00193 0.00522 3.44256 R5 2.06413 -0.00040 0.00101 -0.00186 -0.00085 2.06328 R6 2.06413 -0.00040 0.00101 -0.00186 -0.00085 2.06328 R7 2.06419 -0.00059 0.00011 -0.00167 -0.00157 2.06263 R8 3.43736 0.00098 0.00330 0.00193 0.00523 3.44259 R9 2.06413 -0.00040 0.00101 -0.00186 -0.00085 2.06328 R10 2.06413 -0.00040 0.00101 -0.00186 -0.00085 2.06327 R11 2.06419 -0.00059 0.00011 -0.00167 -0.00156 2.06263 R12 3.43734 0.00098 0.00329 0.00193 0.00522 3.44256 A1 1.91001 -0.00032 -0.00332 0.00177 -0.00157 1.90844 A2 1.93715 0.00022 0.00091 0.00065 0.00158 1.93873 A3 1.86837 0.00056 0.00324 0.00105 0.00429 1.87266 A4 1.93712 0.00021 0.00090 0.00062 0.00154 1.93866 A5 1.86835 0.00056 0.00324 0.00103 0.00427 1.87261 A6 1.94027 -0.00120 -0.00488 -0.00504 -0.00990 1.93037 A7 1.91004 -0.00032 -0.00331 0.00177 -0.00158 1.90846 A8 1.93715 0.00021 0.00091 0.00062 0.00155 1.93869 A9 1.86833 0.00056 0.00324 0.00104 0.00427 1.87261 A10 1.93715 0.00021 0.00091 0.00062 0.00155 1.93869 A11 1.86834 0.00056 0.00324 0.00104 0.00427 1.87261 A12 1.94026 -0.00120 -0.00489 -0.00499 -0.00986 1.93040 A13 1.91001 -0.00032 -0.00332 0.00177 -0.00157 1.90844 A14 1.93712 0.00021 0.00090 0.00062 0.00154 1.93866 A15 1.86834 0.00056 0.00324 0.00103 0.00427 1.87261 A16 1.93715 0.00022 0.00091 0.00065 0.00157 1.93873 A17 1.86837 0.00056 0.00324 0.00105 0.00429 1.87266 A18 1.94027 -0.00120 -0.00488 -0.00504 -0.00990 1.93037 A19 1.79900 -0.00012 -0.00655 0.00158 -0.00516 1.79385 A20 1.79896 -0.00013 -0.00655 0.00151 -0.00524 1.79373 A21 1.79900 -0.00012 -0.00655 0.00158 -0.00516 1.79384 D1 1.18432 0.00001 0.00600 -0.00341 0.00253 1.18686 D2 3.05182 -0.00020 -0.00548 -0.00075 -0.00621 3.04561 D3 -3.05223 0.00020 0.00538 -0.00030 0.00505 -3.04717 D4 -1.18473 -0.00001 -0.00610 0.00236 -0.00369 -1.18842 D5 -0.93398 0.00011 0.00568 -0.00189 0.00376 -0.93022 D6 0.93352 -0.00011 -0.00580 0.00078 -0.00498 0.92854 D7 3.05201 -0.00020 -0.00543 -0.00023 -0.00563 3.04637 D8 1.18454 0.00002 0.00606 -0.00284 0.00316 1.18770 D9 -1.18454 -0.00002 -0.00606 0.00287 -0.00313 -1.18767 D10 -3.05200 0.00020 0.00543 0.00025 0.00567 -3.04633 D11 0.93374 -0.00011 -0.00574 0.00132 -0.00438 0.92935 D12 -0.93373 0.00011 0.00574 -0.00129 0.00442 -0.92931 D13 1.18476 0.00001 0.00612 -0.00246 0.00361 1.18837 D14 3.05225 -0.00020 -0.00536 0.00021 -0.00513 3.04713 D15 -3.05179 0.00020 0.00549 0.00065 0.00613 -3.04566 D16 -1.18430 -0.00001 -0.00599 0.00332 -0.00261 -1.18690 D17 -0.93349 0.00011 0.00581 -0.00088 0.00490 -0.92859 D18 0.93401 -0.00011 -0.00567 0.00179 -0.00384 0.93017 Item Value Threshold Converged? Maximum Force 0.001201 0.000015 NO RMS Force 0.000485 0.000010 NO Maximum Displacement 0.030540 0.000060 NO RMS Displacement 0.008976 0.000040 NO Predicted change in Energy=-4.354258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073931 1.327208 -0.304352 2 1 0 -0.275763 0.819640 -1.205573 3 1 0 -0.273628 2.362205 -0.314209 4 1 0 1.161367 1.279066 -0.223557 5 6 0 0.070964 -1.139361 1.117502 6 1 0 -0.277835 -1.665653 2.008270 7 1 0 -0.279437 -1.664487 0.226676 8 1 0 1.158572 -1.047321 1.116585 9 6 0 0.076543 1.325363 2.542538 10 1 0 -0.270957 2.360359 2.554344 11 1 0 -0.271538 0.816660 3.443743 12 1 0 1.163829 1.277282 2.459711 13 16 0 -0.711624 0.505719 1.119283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091838 0.000000 3 H 1.091839 1.781583 0.000000 4 H 1.091495 1.800214 1.800172 0.000000 5 C 2.847041 3.058526 3.798619 2.972575 0.000000 6 H 3.798576 4.062692 4.649470 3.965315 1.091838 7 H 3.058938 2.867445 4.062862 3.308040 1.091838 8 H 2.972188 3.306854 3.965254 2.684784 1.091495 9 C 2.846892 3.798448 3.059194 2.971577 2.847037 10 H 3.059165 4.063349 2.868555 3.307186 3.798613 11 H 3.798450 4.649319 4.063363 3.964357 3.058548 12 H 2.971602 3.964362 3.307262 2.683270 2.972547 13 S 1.821724 2.386100 2.386060 2.430921 1.821739 6 7 8 9 10 6 H 0.000000 7 H 1.781595 0.000000 8 H 1.800194 1.800195 0.000000 9 C 3.058954 3.798571 2.972163 0.000000 10 H 4.062883 4.649462 3.965222 1.091839 0.000000 11 H 2.867490 4.062718 3.306857 1.091838 1.781583 12 H 3.308029 3.965283 2.684733 1.091496 1.800173 13 S 2.386069 2.386070 2.430961 1.821724 2.386058 11 12 13 11 H 0.000000 12 H 1.800214 0.000000 13 S 2.386100 2.430922 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9111754 5.9105691 3.6674878 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9831388215 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007717 0.000032 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000021 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.683272109 A.U. after 11 cycles NFock= 11 Conv=0.11D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102744 0.000253106 -0.000440183 2 1 0.000050152 -0.000024512 0.000171079 3 1 0.000049174 -0.000135988 0.000108156 4 1 -0.000061710 -0.000014049 0.000020575 5 6 0.000101754 -0.000504042 -0.000000548 6 1 0.000049776 0.000161584 -0.000063415 7 1 0.000049886 0.000161403 0.000063562 8 1 -0.000062393 0.000024848 0.000000013 9 6 0.000103408 0.000252662 0.000440469 10 1 0.000049093 -0.000135883 -0.000108200 11 1 0.000049943 -0.000024359 -0.000171189 12 1 -0.000061808 -0.000014076 -0.000020626 13 16 -0.000420018 -0.000000694 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504042 RMS 0.000174407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205574 RMS 0.000088193 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.50D-05 DEPred=-4.35D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 8.4853D-01 9.3272D-02 Trust test= 1.03D+00 RLast= 3.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03824 0.07210 Eigenvalues --- 0.07210 0.07210 0.07673 0.07673 0.07723 Eigenvalues --- 0.13408 0.13410 0.14470 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18154 0.23027 0.24602 0.24602 0.36501 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.67974833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05513 -0.05513 Iteration 1 RMS(Cart)= 0.00082537 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06327 -0.00015 -0.00005 -0.00036 -0.00040 2.06287 R2 2.06328 -0.00015 -0.00005 -0.00036 -0.00040 2.06287 R3 2.06263 -0.00006 -0.00009 -0.00011 -0.00020 2.06243 R4 3.44256 0.00021 0.00029 0.00079 0.00108 3.44363 R5 2.06328 -0.00015 -0.00005 -0.00036 -0.00040 2.06287 R6 2.06328 -0.00015 -0.00005 -0.00036 -0.00040 2.06287 R7 2.06263 -0.00006 -0.00009 -0.00012 -0.00020 2.06243 R8 3.44259 0.00020 0.00029 0.00077 0.00106 3.44365 R9 2.06328 -0.00015 -0.00005 -0.00036 -0.00040 2.06287 R10 2.06327 -0.00015 -0.00005 -0.00036 -0.00040 2.06287 R11 2.06263 -0.00006 -0.00009 -0.00012 -0.00020 2.06243 R12 3.44256 0.00021 0.00029 0.00079 0.00108 3.44363 A1 1.90844 0.00013 -0.00009 0.00106 0.00097 1.90941 A2 1.93873 0.00004 0.00009 0.00010 0.00019 1.93892 A3 1.87266 -0.00010 0.00024 -0.00063 -0.00039 1.87227 A4 1.93866 0.00004 0.00008 0.00012 0.00021 1.93886 A5 1.87261 -0.00010 0.00024 -0.00064 -0.00040 1.87221 A6 1.93037 -0.00002 -0.00055 -0.00006 -0.00060 1.92977 A7 1.90846 0.00013 -0.00009 0.00107 0.00098 1.90944 A8 1.93869 0.00004 0.00009 0.00011 0.00020 1.93889 A9 1.87261 -0.00010 0.00024 -0.00063 -0.00040 1.87221 A10 1.93869 0.00004 0.00009 0.00011 0.00020 1.93889 A11 1.87261 -0.00010 0.00024 -0.00063 -0.00040 1.87221 A12 1.93040 -0.00002 -0.00054 -0.00006 -0.00060 1.92980 A13 1.90844 0.00013 -0.00009 0.00106 0.00097 1.90941 A14 1.93866 0.00004 0.00008 0.00012 0.00021 1.93887 A15 1.87261 -0.00010 0.00024 -0.00064 -0.00040 1.87221 A16 1.93873 0.00004 0.00009 0.00010 0.00019 1.93892 A17 1.87266 -0.00010 0.00024 -0.00063 -0.00039 1.87227 A18 1.93037 -0.00002 -0.00055 -0.00006 -0.00060 1.92977 A19 1.79385 -0.00003 -0.00028 -0.00050 -0.00078 1.79306 A20 1.79373 -0.00002 -0.00029 -0.00046 -0.00075 1.79298 A21 1.79384 -0.00003 -0.00028 -0.00050 -0.00078 1.79306 D1 1.18686 0.00000 0.00014 0.00041 0.00055 1.18740 D2 3.04561 -0.00004 -0.00034 -0.00041 -0.00075 3.04486 D3 -3.04717 0.00005 0.00028 0.00099 0.00127 -3.04590 D4 -1.18842 0.00001 -0.00020 0.00017 -0.00003 -1.18845 D5 -0.93022 0.00002 0.00021 0.00071 0.00091 -0.92930 D6 0.92854 -0.00002 -0.00027 -0.00011 -0.00039 0.92815 D7 3.04637 -0.00004 -0.00031 -0.00071 -0.00102 3.04535 D8 1.18770 -0.00001 0.00017 0.00008 0.00026 1.18796 D9 -1.18767 0.00001 -0.00017 -0.00011 -0.00029 -1.18795 D10 -3.04633 0.00004 0.00031 0.00068 0.00099 -3.04534 D11 0.92935 -0.00002 -0.00024 -0.00041 -0.00065 0.92870 D12 -0.92931 0.00002 0.00024 0.00038 0.00062 -0.92869 D13 1.18837 -0.00001 0.00020 -0.00015 0.00005 1.18841 D14 3.04713 -0.00005 -0.00028 -0.00097 -0.00126 3.04587 D15 -3.04566 0.00004 0.00034 0.00043 0.00077 -3.04489 D16 -1.18690 0.00000 -0.00014 -0.00039 -0.00053 -1.18744 D17 -0.92859 0.00002 0.00027 0.00013 0.00040 -0.92819 D18 0.93017 -0.00002 -0.00021 -0.00069 -0.00090 0.92927 Item Value Threshold Converged? Maximum Force 0.000206 0.000015 NO RMS Force 0.000088 0.000010 NO Maximum Displacement 0.002667 0.000060 NO RMS Displacement 0.000826 0.000040 NO Predicted change in Energy=-1.066839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073837 1.327199 -0.304371 2 1 0 -0.275586 0.819489 -1.205358 3 1 0 -0.273098 2.362185 -0.313697 4 1 0 1.161050 1.278190 -0.222549 5 6 0 0.070978 -1.139350 1.117502 6 1 0 -0.277325 -1.665289 2.008411 7 1 0 -0.278945 -1.664135 0.226548 8 1 0 1.158359 -1.045910 1.116575 9 6 0 0.076442 1.325353 2.542557 10 1 0 -0.270444 2.360336 2.553839 11 1 0 -0.271359 0.816499 3.443525 12 1 0 1.163505 1.276419 2.458698 13 16 0 -0.712988 0.505694 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091624 0.000000 3 H 1.091626 1.781847 0.000000 4 H 1.091389 1.800068 1.800037 0.000000 5 C 2.847032 3.058240 3.798350 2.971278 0.000000 6 H 3.798323 4.062319 4.648951 3.963606 1.091625 7 H 3.058498 2.866837 4.062407 3.306441 1.091625 8 H 2.971013 3.305644 3.963566 2.682294 1.091389 9 C 2.846929 3.798248 3.058657 2.970590 2.847029 10 H 3.058638 4.062733 2.867538 3.305835 3.798346 11 H 3.798250 4.648887 4.062742 3.962960 3.058255 12 H 2.970607 3.962963 3.305887 2.681248 2.971255 13 S 1.822293 2.386156 2.386104 2.430901 1.822299 6 7 8 9 10 6 H 0.000000 7 H 1.781864 0.000000 8 H 1.800053 1.800054 0.000000 9 C 3.058497 3.798321 2.971002 0.000000 10 H 4.062413 4.648949 3.963549 1.091626 0.000000 11 H 2.866855 4.062333 3.305655 1.091624 1.781847 12 H 3.306417 3.963586 2.682262 1.091390 1.800038 13 S 2.386109 2.386111 2.430930 1.822293 2.386105 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386156 2.430900 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9091810 5.9087666 3.6680224 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9662238783 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000918 -0.000011 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.683273419 A.U. after 8 cycles NFock= 8 Conv=0.39D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009990 0.000091296 -0.000156011 2 1 0.000008037 -0.000024462 0.000033470 3 1 0.000008529 -0.000016584 0.000037070 4 1 0.000002757 -0.000004118 0.000006885 5 6 0.000006768 -0.000180160 -0.000000116 6 1 0.000008380 0.000040211 0.000004101 7 1 0.000008345 0.000040276 -0.000004102 8 1 0.000002247 0.000008353 -0.000000006 9 6 0.000010398 0.000091035 0.000156172 10 1 0.000008500 -0.000016603 -0.000037078 11 1 0.000008038 -0.000024496 -0.000033504 12 1 0.000002781 -0.000004155 -0.000006874 13 16 -0.000084768 -0.000000594 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180160 RMS 0.000054513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094638 RMS 0.000029854 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-06 DEPred=-1.07D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-03 DXNew= 8.4853D-01 1.3846D-02 Trust test= 1.23D+00 RLast= 4.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04555 0.07034 Eigenvalues --- 0.07218 0.07218 0.07218 0.07676 0.07676 Eigenvalues --- 0.12908 0.13394 0.13396 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16221 0.20712 0.24602 0.24603 0.37001 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.26612404D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32506 -0.33626 0.01120 Iteration 1 RMS(Cart)= 0.00028573 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 -0.00002 -0.00012 0.00001 -0.00011 2.06276 R2 2.06287 -0.00002 -0.00012 0.00001 -0.00011 2.06277 R3 2.06243 0.00000 -0.00005 0.00003 -0.00002 2.06241 R4 3.44363 0.00009 0.00029 0.00035 0.00064 3.44427 R5 2.06287 -0.00002 -0.00012 0.00001 -0.00011 2.06276 R6 2.06287 -0.00002 -0.00012 0.00001 -0.00011 2.06276 R7 2.06243 0.00000 -0.00005 0.00003 -0.00002 2.06241 R8 3.44365 0.00009 0.00029 0.00035 0.00063 3.44428 R9 2.06287 -0.00002 -0.00012 0.00001 -0.00011 2.06277 R10 2.06287 -0.00002 -0.00012 0.00001 -0.00011 2.06276 R11 2.06243 0.00000 -0.00005 0.00003 -0.00002 2.06241 R12 3.44363 0.00009 0.00029 0.00035 0.00064 3.44427 A1 1.90941 0.00005 0.00033 0.00022 0.00055 1.90996 A2 1.93892 0.00001 0.00004 0.00002 0.00007 1.93899 A3 1.87227 -0.00003 -0.00017 -0.00009 -0.00027 1.87201 A4 1.93886 0.00001 0.00005 0.00002 0.00007 1.93894 A5 1.87221 -0.00003 -0.00018 -0.00007 -0.00025 1.87196 A6 1.92977 0.00000 -0.00008 -0.00010 -0.00019 1.92958 A7 1.90944 0.00004 0.00034 0.00021 0.00055 1.90999 A8 1.93889 0.00001 0.00005 0.00002 0.00007 1.93896 A9 1.87221 -0.00003 -0.00018 -0.00007 -0.00025 1.87196 A10 1.93889 0.00001 0.00005 0.00002 0.00007 1.93896 A11 1.87221 -0.00003 -0.00018 -0.00007 -0.00025 1.87196 A12 1.92980 -0.00001 -0.00009 -0.00012 -0.00020 1.92959 A13 1.90941 0.00005 0.00033 0.00022 0.00055 1.90996 A14 1.93887 0.00001 0.00005 0.00002 0.00007 1.93894 A15 1.87221 -0.00003 -0.00018 -0.00007 -0.00025 1.87196 A16 1.93892 0.00001 0.00004 0.00002 0.00007 1.93899 A17 1.87227 -0.00003 -0.00017 -0.00009 -0.00027 1.87201 A18 1.92977 0.00000 -0.00009 -0.00010 -0.00019 1.92958 A19 1.79306 0.00001 -0.00020 0.00039 0.00019 1.79325 A20 1.79298 0.00001 -0.00018 0.00037 0.00019 1.79317 A21 1.79306 0.00001 -0.00020 0.00039 0.00019 1.79325 D1 1.18740 -0.00002 0.00015 -0.00055 -0.00040 1.18700 D2 3.04486 0.00000 -0.00018 0.00009 -0.00008 3.04477 D3 -3.04590 0.00000 0.00036 -0.00038 -0.00003 -3.04593 D4 -1.18845 0.00002 0.00003 0.00026 0.00029 -1.18816 D5 -0.92930 -0.00001 0.00026 -0.00046 -0.00021 -0.92951 D6 0.92815 0.00001 -0.00007 0.00018 0.00011 0.92826 D7 3.04535 0.00000 -0.00027 0.00024 -0.00003 3.04532 D8 1.18796 -0.00002 0.00005 -0.00040 -0.00035 1.18761 D9 -1.18795 0.00002 -0.00006 0.00041 0.00036 -1.18760 D10 -3.04534 0.00000 0.00026 -0.00022 0.00004 -3.04531 D11 0.92870 0.00001 -0.00016 0.00033 0.00016 0.92887 D12 -0.92869 -0.00001 0.00015 -0.00031 -0.00015 -0.92884 D13 1.18841 -0.00002 -0.00003 -0.00027 -0.00030 1.18812 D14 3.04587 0.00000 -0.00035 0.00037 0.00002 3.04589 D15 -3.04489 0.00000 0.00018 -0.00010 0.00008 -3.04481 D16 -1.18744 0.00002 -0.00014 0.00054 0.00040 -1.18704 D17 -0.92819 -0.00001 0.00008 -0.00019 -0.00011 -0.92830 D18 0.92927 0.00001 -0.00025 0.00046 0.00021 0.92947 Item Value Threshold Converged? Maximum Force 0.000095 0.000015 NO RMS Force 0.000030 0.000010 NO Maximum Displacement 0.000804 0.000060 NO RMS Displacement 0.000286 0.000040 NO Predicted change in Energy=-1.854375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073869 1.327416 -0.304742 2 1 0 -0.275587 0.819369 -1.205457 3 1 0 -0.273164 2.362312 -0.313716 4 1 0 1.161070 1.278423 -0.222867 5 6 0 0.070983 -1.139775 1.117502 6 1 0 -0.277386 -1.665341 2.008536 7 1 0 -0.279000 -1.664185 0.226420 8 1 0 1.158350 -1.046299 1.116579 9 6 0 0.076477 1.325569 2.542928 10 1 0 -0.270506 2.360463 2.553856 11 1 0 -0.271361 0.816379 3.443624 12 1 0 1.163527 1.276647 2.459016 13 16 0 -0.712848 0.505704 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091567 0.000000 3 H 1.091569 1.782100 0.000000 4 H 1.091379 1.800055 1.800027 0.000000 5 C 2.847774 3.058512 3.798873 2.971962 0.000000 6 H 3.798845 4.062455 4.649178 3.964096 1.091568 7 H 3.058811 2.866762 4.062568 3.306750 1.091568 8 H 2.971662 3.305866 3.964039 2.682993 1.091379 9 C 2.847672 3.798760 3.059003 2.971226 2.847769 10 H 3.058981 4.062934 2.867575 3.306117 3.798868 11 H 3.798762 4.649084 4.062944 3.963394 3.058526 12 H 2.971244 3.963397 3.306175 2.681885 2.971937 13 S 1.822630 2.386209 2.386169 2.431055 1.822634 6 7 8 9 10 6 H 0.000000 7 H 1.782117 0.000000 8 H 1.800038 1.800039 0.000000 9 C 3.058813 3.798842 2.971645 0.000000 10 H 4.062575 4.649175 3.964016 1.091569 0.000000 11 H 2.866784 4.062469 3.305870 1.091567 1.782100 12 H 3.306728 3.964071 2.682954 1.091380 1.800028 13 S 2.386176 2.386178 2.431070 1.822630 2.386169 11 12 13 11 H 0.000000 12 H 1.800055 0.000000 13 S 2.386209 2.431054 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074570 5.9070471 3.6665038 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9421643417 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 off. 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= 0.000103 0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.683273609 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015122 -0.000004064 0.000006419 2 1 -0.000007840 -0.000008270 -0.000005463 3 1 -0.000007538 0.000008740 0.000004806 4 1 0.000008472 0.000000989 -0.000001944 5 6 0.000015127 0.000007865 -0.000000053 6 1 -0.000008301 -0.000000161 0.000009930 7 1 -0.000008327 -0.000000150 -0.000009966 8 1 0.000008395 -0.000002930 -0.000000053 9 6 0.000015122 -0.000004061 -0.000006413 10 1 -0.000007502 0.000008713 -0.000004702 11 1 -0.000007775 -0.000008345 0.000005479 12 1 0.000008515 0.000000947 0.000001910 13 16 -0.000023470 0.000000727 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023470 RMS 0.000008187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010929 RMS 0.000006202 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.89D-07 DEPred=-1.85D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.94D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04166 0.07221 Eigenvalues --- 0.07221 0.07221 0.07413 0.07678 0.07679 Eigenvalues --- 0.12079 0.13397 0.13401 0.15185 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.21404 0.24602 0.24603 0.37199 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.19821099D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96487 0.07432 -0.04772 0.00852 Iteration 1 RMS(Cart)= 0.00004855 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00001 0.00000 0.00003 0.00003 2.06279 R2 2.06277 0.00001 0.00000 0.00003 0.00003 2.06279 R3 2.06241 0.00001 0.00001 0.00001 0.00002 2.06243 R4 3.44427 0.00000 -0.00002 0.00003 0.00000 3.44428 R5 2.06276 0.00001 0.00000 0.00003 0.00003 2.06279 R6 2.06276 0.00001 0.00000 0.00003 0.00003 2.06279 R7 2.06241 0.00001 0.00001 0.00001 0.00002 2.06243 R8 3.44428 0.00000 -0.00003 0.00003 0.00000 3.44428 R9 2.06277 0.00001 0.00000 0.00003 0.00003 2.06279 R10 2.06276 0.00001 0.00000 0.00003 0.00003 2.06279 R11 2.06241 0.00001 0.00001 0.00001 0.00002 2.06243 R12 3.44427 0.00000 -0.00002 0.00003 0.00000 3.44428 A1 1.90996 0.00001 0.00003 -0.00001 0.00002 1.90998 A2 1.93899 0.00000 -0.00001 0.00003 0.00002 1.93901 A3 1.87201 -0.00001 -0.00004 -0.00002 -0.00006 1.87195 A4 1.93894 0.00000 -0.00001 0.00003 0.00002 1.93896 A5 1.87196 -0.00001 -0.00004 -0.00002 -0.00007 1.87189 A6 1.92958 0.00001 0.00007 -0.00001 0.00006 1.92964 A7 1.90999 0.00001 0.00003 -0.00001 0.00002 1.91001 A8 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A9 1.87196 -0.00001 -0.00004 -0.00002 -0.00007 1.87189 A10 1.93896 0.00000 -0.00001 0.00003 0.00002 1.93898 A11 1.87196 -0.00001 -0.00004 -0.00002 -0.00007 1.87190 A12 1.92959 0.00001 0.00007 0.00000 0.00007 1.92966 A13 1.90996 0.00001 0.00003 -0.00001 0.00002 1.90998 A14 1.93894 0.00000 -0.00001 0.00003 0.00002 1.93896 A15 1.87196 -0.00001 -0.00004 -0.00002 -0.00007 1.87189 A16 1.93899 0.00000 -0.00001 0.00003 0.00002 1.93901 A17 1.87201 -0.00001 -0.00004 -0.00002 -0.00006 1.87195 A18 1.92958 0.00001 0.00007 -0.00001 0.00006 1.92964 A19 1.79325 0.00000 0.00001 -0.00002 -0.00001 1.79324 A20 1.79317 0.00000 0.00001 -0.00002 -0.00001 1.79316 A21 1.79325 0.00000 0.00001 -0.00002 -0.00001 1.79324 D1 1.18700 0.00000 0.00001 0.00002 0.00003 1.18703 D2 3.04477 0.00000 0.00003 -0.00001 0.00001 3.04479 D3 -3.04593 0.00000 0.00001 -0.00002 -0.00001 -3.04594 D4 -1.18816 0.00000 0.00002 -0.00005 -0.00003 -1.18819 D5 -0.92951 0.00000 0.00001 0.00000 0.00001 -0.92950 D6 0.92826 0.00000 0.00002 -0.00003 -0.00001 0.92825 D7 3.04532 0.00000 0.00001 0.00001 0.00001 3.04534 D8 1.18761 0.00000 0.00000 0.00003 0.00003 1.18764 D9 -1.18760 0.00000 0.00000 -0.00003 -0.00003 -1.18763 D10 -3.04531 0.00000 -0.00001 -0.00001 -0.00002 -3.04532 D11 0.92887 0.00000 0.00001 -0.00001 -0.00001 0.92886 D12 -0.92884 0.00000 -0.00001 0.00001 0.00001 -0.92884 D13 1.18812 0.00000 -0.00002 0.00005 0.00003 1.18815 D14 3.04589 0.00000 -0.00001 0.00002 0.00001 3.04591 D15 -3.04481 0.00000 -0.00002 0.00001 -0.00001 -3.04482 D16 -1.18704 0.00000 -0.00001 -0.00002 -0.00003 -1.18707 D17 -0.92830 0.00000 -0.00002 0.00003 0.00001 -0.92829 D18 0.92947 0.00000 -0.00001 0.00000 -0.00001 0.92947 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-4.815477D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161108 1.278447 -0.222912 5 6 0 0.071007 -1.139769 1.117502 6 1 0 -0.277418 -1.665295 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443597 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782134 0.000000 4 H 1.091390 1.800089 1.800060 0.000000 5 C 2.847764 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062397 4.649119 3.964141 1.091581 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971707 3.305889 3.964089 2.683082 1.091389 9 C 2.847666 3.798741 3.058964 2.971270 2.847760 10 H 3.058943 4.062880 2.867486 3.306139 3.798844 11 H 3.798742 4.649031 4.062889 3.963444 3.058485 12 H 2.971288 3.963447 3.306195 2.681974 2.971977 13 S 1.822632 2.386171 2.386127 2.431110 1.822636 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800071 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964066 1.091582 0.000000 11 H 2.866691 4.062412 3.305894 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091390 1.800061 13 S 2.386134 2.386137 2.431130 1.822632 2.386128 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431109 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074404 5.9070475 3.6665309 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9418961018 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 off. 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= 0.000021 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962869. 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) = -517.683273613 A.U. after 6 cycles NFock= 6 Conv=0.89D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003507 -0.000000430 0.000000895 2 1 -0.000001562 0.000000129 -0.000001608 3 1 -0.000001223 0.000001519 -0.000000857 4 1 0.000000114 -0.000000340 0.000000326 5 6 0.000003120 0.000001008 -0.000000018 6 1 -0.000001951 -0.000001400 0.000000777 7 1 -0.000001976 -0.000001370 -0.000000827 8 1 -0.000000259 0.000000153 -0.000000036 9 6 0.000003550 -0.000000472 -0.000000871 10 1 -0.000001187 0.000001476 0.000000918 11 1 -0.000001501 0.000000060 0.000001630 12 1 0.000000149 -0.000000377 -0.000000332 13 16 -0.000000783 0.000000043 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001859 RMS 0.000000874 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.78D-09 DEPred=-4.82D-09 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.31D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04094 0.07220 Eigenvalues --- 0.07221 0.07221 0.07226 0.07679 0.07679 Eigenvalues --- 0.11741 0.13397 0.13401 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16407 0.22529 0.24602 0.24603 0.37218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.38269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.81450548D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.16226 -0.14616 -0.03126 0.01685 -0.00169 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R2 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44428 0.00000 0.00000 0.00000 0.00001 3.44428 R5 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R6 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R7 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R8 3.44428 0.00000 0.00000 0.00000 0.00001 3.44429 R9 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R10 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R11 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R12 3.44428 0.00000 0.00000 0.00000 0.00001 3.44428 A1 1.90998 0.00000 -0.00001 -0.00001 -0.00001 1.90997 A2 1.93901 0.00000 0.00000 0.00000 0.00001 1.93902 A3 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A4 1.93896 0.00000 0.00000 0.00000 0.00001 1.93897 A5 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A6 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A7 1.91001 0.00000 -0.00001 -0.00001 -0.00001 1.90999 A8 1.93898 0.00000 0.00000 0.00000 0.00001 1.93899 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93898 0.00000 0.00000 0.00000 0.00001 1.93899 A11 1.87190 0.00000 0.00000 0.00000 0.00000 1.87189 A12 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A13 1.90998 0.00000 -0.00001 -0.00001 -0.00001 1.90997 A14 1.93896 0.00000 0.00000 0.00000 0.00001 1.93897 A15 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A16 1.93901 0.00000 0.00000 0.00000 0.00001 1.93902 A17 1.87195 0.00000 0.00000 0.00000 0.00000 1.87194 A18 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A19 1.79324 0.00000 0.00000 0.00000 0.00001 1.79325 A20 1.79316 0.00000 0.00000 0.00000 0.00001 1.79316 A21 1.79324 0.00000 0.00000 0.00000 0.00001 1.79324 D1 1.18703 0.00000 -0.00001 0.00001 0.00001 1.18704 D2 3.04479 0.00000 0.00000 0.00001 0.00002 3.04480 D3 -3.04594 0.00000 -0.00001 0.00000 -0.00001 -3.04595 D4 -1.18819 0.00000 -0.00001 0.00000 0.00000 -1.18819 D5 -0.92950 0.00000 -0.00001 0.00001 0.00000 -0.92951 D6 0.92825 0.00000 0.00000 0.00001 0.00001 0.92826 D7 3.04534 0.00000 0.00001 0.00001 0.00001 3.04535 D8 1.18764 0.00000 0.00000 0.00000 0.00001 1.18765 D9 -1.18763 0.00000 0.00000 0.00000 -0.00001 -1.18763 D10 -3.04532 0.00000 -0.00001 -0.00001 -0.00001 -3.04534 D11 0.92886 0.00000 0.00000 0.00000 0.00000 0.92886 D12 -0.92884 0.00000 0.00000 0.00000 0.00000 -0.92884 D13 1.18815 0.00000 0.00001 0.00000 0.00000 1.18815 D14 3.04591 0.00000 0.00001 0.00000 0.00001 3.04592 D15 -3.04482 0.00000 0.00000 -0.00001 -0.00002 -3.04484 D16 -1.18707 0.00000 0.00001 -0.00001 -0.00001 -1.18707 D17 -0.92829 0.00000 0.00000 -0.00001 -0.00001 -0.92830 D18 0.92947 0.00000 0.00001 -0.00001 0.00000 0.92947 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.163089D-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) 111.0969 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2546 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0941 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2514 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5601 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4353 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0953 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2517 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0954 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2518 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5614 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4338 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2515 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0969 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2546 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.56 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7452 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7404 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.745 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0119 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4534 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.5196 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0781 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.2566 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1849 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.485 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.047 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0461 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4841 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.2196 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2184 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0759 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.5176 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4556 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0139 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.1872 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073893 1.327412 -0.304740 2 1 0 -0.275621 0.819333 -1.205431 3 1 0 -0.273196 2.362304 -0.313672 4 1 0 1.161108 1.278447 -0.222912 5 6 0 0.071007 -1.139769 1.117502 6 1 0 -0.277418 -1.665295 2.008553 7 1 0 -0.279033 -1.664140 0.226404 8 1 0 1.158391 -1.046352 1.116579 9 6 0 0.076500 1.325566 2.542925 10 1 0 -0.270539 2.360456 2.553813 11 1 0 -0.271394 0.816343 3.443597 12 1 0 1.163565 1.276672 2.459061 13 16 0 -0.712840 0.505705 1.119282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091581 0.000000 3 H 1.091582 1.782134 0.000000 4 H 1.091390 1.800089 1.800060 0.000000 5 C 2.847764 3.058472 3.798849 2.972002 0.000000 6 H 3.798821 4.062397 4.649119 3.964141 1.091581 7 H 3.058767 2.866671 4.062508 3.306767 1.091581 8 H 2.971707 3.305889 3.964089 2.683082 1.091389 9 C 2.847666 3.798741 3.058964 2.971270 2.847760 10 H 3.058943 4.062880 2.867486 3.306139 3.798844 11 H 3.798742 4.649031 4.062889 3.963444 3.058485 12 H 2.971288 3.963447 3.306195 2.681974 2.971977 13 S 1.822632 2.386171 2.386127 2.431110 1.822636 6 7 8 9 10 6 H 0.000000 7 H 1.782150 0.000000 8 H 1.800071 1.800073 0.000000 9 C 3.058768 3.798818 2.971691 0.000000 10 H 4.062515 4.649116 3.964066 1.091582 0.000000 11 H 2.866691 4.062412 3.305894 1.091581 1.782134 12 H 3.306745 3.964117 2.683044 1.091390 1.800061 13 S 2.386134 2.386137 2.431130 1.822632 2.386128 11 12 13 11 H 0.000000 12 H 1.800089 0.000000 13 S 2.386171 2.431109 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9074404 5.9070475 3.6665309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02777 -0.02775 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01358 0.16086 0.17614 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48792 0.48799 0.56395 Alpha virt. eigenvalues -- 0.58599 0.59303 0.59312 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71069 0.71074 0.71731 Alpha virt. eigenvalues -- 0.71734 0.71840 0.80389 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10799 1.10802 1.21619 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74937 1.81887 Alpha virt. eigenvalues -- 1.81890 1.82560 1.82574 1.84395 1.84395 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91314 1.91316 Alpha virt. eigenvalues -- 2.14998 2.15001 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38463 2.42226 2.42227 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63301 2.63885 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20245 3.21842 3.22615 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162915 0.381888 0.381892 0.376171 -0.030112 0.002099 2 H 0.381888 0.462084 -0.014792 -0.018446 -0.000575 0.000001 3 H 0.381892 -0.014792 0.462078 -0.018453 0.002099 -0.000052 4 H 0.376171 -0.018446 -0.018453 0.492236 -0.004098 0.000005 5 C -0.030112 -0.000575 0.002099 -0.004098 5.162916 0.381890 6 H 0.002099 0.000001 -0.000052 0.000005 0.381890 0.462080 7 H -0.000573 0.001495 0.000001 -0.000282 0.381890 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004021 0.376170 -0.018450 9 C -0.030112 0.002099 -0.000570 -0.004106 -0.030112 -0.000573 10 H -0.000570 0.000001 0.001492 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000575 0.001495 12 H -0.004105 0.000005 -0.000283 0.004030 -0.004098 -0.000282 13 S 0.250605 -0.030585 -0.030593 -0.032214 0.250599 -0.030590 7 8 9 10 11 12 1 C -0.000573 -0.004099 -0.030112 -0.000570 0.002099 -0.004105 2 H 0.001495 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000570 0.001492 0.000001 -0.000283 4 H -0.000282 0.004021 -0.004106 -0.000283 0.000005 0.004030 5 C 0.381890 0.376170 -0.030112 0.002099 -0.000575 -0.004098 6 H -0.014791 -0.018450 -0.000573 0.000001 0.001495 -0.000282 7 H 0.462080 -0.018450 0.002099 -0.000052 0.000001 0.000005 8 H -0.018450 0.492236 -0.004099 0.000005 -0.000283 0.004021 9 C 0.002099 -0.004099 5.162915 0.381892 0.381888 0.376171 10 H -0.000052 0.000005 0.381892 0.462078 -0.014792 -0.018453 11 H 0.000001 -0.000283 0.381888 -0.014792 0.462084 -0.018447 12 H 0.000005 0.004021 0.376171 -0.018453 -0.018447 0.492236 13 S -0.030589 -0.032215 0.250605 -0.030593 -0.030585 -0.032214 13 1 C 0.250605 2 H -0.030585 3 H -0.030593 4 H -0.032214 5 C 0.250599 6 H -0.030590 7 H -0.030589 8 H -0.032215 9 C 0.250605 10 H -0.030593 11 H -0.030585 12 H -0.032214 13 S 14.971339 Mulliken charges: 1 1 C -0.488098 2 H 0.217161 3 H 0.217177 4 H 0.201414 5 C -0.488095 6 H 0.217167 7 H 0.217167 8 H 0.201419 9 C -0.488098 10 H 0.217176 11 H 0.217162 12 H 0.201414 13 S 0.557031 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147655 5 C 0.147659 9 C 0.147655 13 S 0.557031 Electronic spatial extent (au): = 645.7047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 2.4232 Z= 5.3730 Tot= 5.8943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8303 YY= -21.6675 ZZ= -16.8800 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7044 YY= 1.4584 ZZ= 6.2460 XY= 0.0359 XZ= 0.0571 YZ= 2.7107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1509 YYY= -37.0563 ZZZ= -70.0981 XYY= 3.6214 XXY= -15.5790 XXZ= -34.5023 XZZ= 3.6808 YZZ= -5.5160 YYZ= -24.2471 XYZ= 0.0466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.3485 YYYY= -234.9629 ZZZZ= -358.5541 XXXY= 11.5690 XXXZ= 25.8370 YYYX= 3.3790 YYYZ= -41.4641 ZZZX= 12.1664 ZZZY= -25.3020 XXYY= -58.9325 XXZZ= -89.6654 YYZZ= -94.6703 XXYZ= -17.4308 YYXZ= 4.0393 ZZXY= 3.8612 N-N= 1.859418961018D+02 E-N=-1.583507911306D+03 KE= 5.151295261348D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\26- Jan-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9 nosymm\\Title Card Required\\1,1\C,0.0738925581,1.3274 123195,-0.3047395022\H,-0.2756206246,0.8193330483,-1.2054307783\H,-0.2 731962579,2.3623043099,-0.3136719067\H,1.1611084602,1.2784466286,-0.22 29117138\C,0.0710074929,-1.1397688107,1.1175021097\H,-0.2774181619,-1. 6652953689,2.0085528952\H,-0.2790329374,-1.6641402919,0.2264038792\H,1 .1583912481,-1.0463522495,1.1165786041\C,0.0765003821,1.3255657182,2.5 42924963\H,-0.2705389489,2.3604555896,2.5538127165\H,-0.2713937869,0.8 163430414,3.4435972442\H,1.1635648384,1.2766717709,2.4590609004\S,-0.7 128397121,0.5057049746,1.1192820088\\Version=ES64L-G09RevD.01\HF=-517. 6832736\RMSD=8.916e-10\RMSF=1.346e-06\Dipole=0.3796999,-0.0006385,-0.0 003481\Quadrupole=-5.7280425,1.0843214,4.6437211,0.0266986,0.0424557,2 .0153172\PG=C01 [X(C3H9S1)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 9 minutes 12.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 18:36:07 2014.