Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1604. 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: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- optimisation [SMe3]+ -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.05001 1.64354 0.26524 H -0.95518 2.14266 -0.08568 H -0.05004 1.54886 1.35256 H 0.82621 2.19475 -0.0811 C 1.44844 -0.77836 0.26548 H 1.3652 -0.73212 1.35264 H 1.48904 -1.81238 -0.08198 H 2.33311 -0.24279 -0.08395 C -1.39856 -0.86486 0.26538 H -2.31404 -0.3839 -0.08412 H -1.37623 -1.89938 -0.08221 H -1.31859 -0.81399 1.35265 S 0.00009 -0.00023 -0.52096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 estimate D2E/DX2 ! ! R2 R(1,3) 1.0914 estimate D2E/DX2 ! ! R3 R(1,4) 1.0916 estimate D2E/DX2 ! ! R4 R(1,13) 1.8228 estimate D2E/DX2 ! ! R5 R(5,6) 1.0913 estimate D2E/DX2 ! ! R6 R(5,7) 1.0916 estimate D2E/DX2 ! ! R7 R(5,8) 1.0916 estimate D2E/DX2 ! ! R8 R(5,13) 1.8226 estimate D2E/DX2 ! ! R9 R(9,10) 1.0916 estimate D2E/DX2 ! ! R10 R(9,11) 1.0916 estimate D2E/DX2 ! ! R11 R(9,12) 1.0914 estimate D2E/DX2 ! ! R12 R(9,13) 1.8227 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0937 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4349 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.2451 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0951 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.5768 estimate D2E/DX2 ! ! A6 A(4,1,13) 107.2449 estimate D2E/DX2 ! ! A7 A(6,5,7) 111.1042 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0949 estimate D2E/DX2 ! ! A9 A(6,5,13) 110.5583 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4332 estimate D2E/DX2 ! ! A11 A(7,5,13) 107.2559 estimate D2E/DX2 ! ! A12 A(8,5,13) 107.2441 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4373 estimate D2E/DX2 ! ! A14 A(10,9,12) 111.0931 estimate D2E/DX2 ! ! A15 A(10,9,13) 107.2423 estimate D2E/DX2 ! ! A16 A(11,9,12) 111.0942 estimate D2E/DX2 ! ! A17 A(11,9,13) 107.2475 estimate D2E/DX2 ! ! A18 A(12,9,13) 110.5763 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.7522 estimate D2E/DX2 ! ! A20 A(1,13,9) 102.7451 estimate D2E/DX2 ! ! A21 A(5,13,9) 102.7745 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -174.6643 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -68.1877 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -53.3958 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 53.0808 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 67.8743 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 174.3508 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 53.1647 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -53.2893 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 174.4417 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 67.9877 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -68.0937 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -174.5477 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 68.0851 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 174.5446 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -174.4507 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -67.9913 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -53.1806 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 53.2789 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 -0.050010 1.643541 0.265239 2 1 0 -0.955177 2.142656 -0.085675 3 1 0 -0.050044 1.548861 1.352563 4 1 0 0.826210 2.194747 -0.081101 5 6 0 1.448435 -0.778357 0.265480 6 1 0 1.365200 -0.732115 1.352641 7 1 0 1.489044 -1.812383 -0.081980 8 1 0 2.333106 -0.242794 -0.083951 9 6 0 -1.398564 -0.864859 0.265381 10 1 0 -2.314037 -0.383901 -0.084120 11 1 0 -1.376233 -1.899377 -0.082212 12 1 0 -1.318591 -0.813990 1.352651 13 16 0 0.000085 -0.000229 -0.520964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091597 0.000000 3 H 1.091438 1.800107 0.000000 4 H 1.091577 1.782154 1.800106 0.000000 5 C 2.847969 3.799076 2.973740 3.057226 0.000000 6 H 2.971364 3.964494 2.684356 3.303430 1.091323 7 H 3.799034 4.649362 3.965434 4.061581 1.091599 8 H 3.059319 4.062411 3.309532 2.865720 1.091592 9 C 2.847924 3.060225 2.970945 3.798797 2.848313 10 H 3.059149 2.868796 3.305343 4.063322 3.799212 11 H 3.798928 4.063906 3.963294 4.648936 3.058811 12 H 2.971737 3.307961 2.681842 3.963372 2.973154 13 S 1.822801 2.386202 2.431521 2.386186 1.822552 6 7 8 9 10 6 H 0.000000 7 H 1.800126 0.000000 8 H 1.800020 1.782149 0.000000 9 C 2.972902 3.058879 3.799258 0.000000 10 H 3.965138 4.062510 4.649285 1.091587 0.000000 11 H 3.307077 2.866597 4.062446 1.091580 1.782175 12 H 2.685040 3.307230 3.965474 1.091393 1.800056 13 S 2.430965 2.386128 2.385960 1.822675 2.386042 11 12 13 11 H 0.000000 12 H 1.800061 0.000000 13 S 2.386109 2.431367 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 -0.049846 1.643546 0.265239 2 1 0 -0.954964 2.142751 -0.085675 3 1 0 -0.049890 1.548866 1.352563 4 1 0 0.826428 2.194665 -0.081101 5 6 0 1.448357 -0.778501 0.265480 6 1 0 1.365127 -0.732251 1.352641 7 1 0 1.488863 -1.812531 -0.081980 8 1 0 2.333082 -0.243026 -0.083951 9 6 0 -1.398650 -0.864719 0.265381 10 1 0 -2.314075 -0.383670 -0.084120 11 1 0 -1.376422 -1.899240 -0.082212 12 1 0 -1.318672 -0.813858 1.352651 13 16 0 0.000085 -0.000229 -0.520964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075855 5.9060623 3.6657238 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 185.9344338899 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 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683277382 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0050 ********************************************************************** 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 -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22559 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18208 -1.06904 -0.92094 Alpha occ. eigenvalues -- -0.92090 -0.81206 -0.66850 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60269 -0.58063 -0.58058 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17629 -0.17617 -0.13429 -0.09934 -0.05811 Alpha virt. eigenvalues -- -0.05806 -0.05748 -0.02781 -0.02772 -0.00508 Alpha virt. eigenvalues -- -0.00481 0.01357 0.16089 0.17617 0.17620 Alpha virt. eigenvalues -- 0.23365 0.23371 0.25264 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39649 0.45544 0.48782 0.48803 0.56395 Alpha virt. eigenvalues -- 0.58586 0.59298 0.59327 0.65036 0.65040 Alpha virt. eigenvalues -- 0.65523 0.66939 0.71062 0.71073 0.71723 Alpha virt. eigenvalues -- 0.71734 0.71843 0.80384 0.80391 1.09286 Alpha virt. eigenvalues -- 1.10784 1.10799 1.21619 1.24088 1.24092 Alpha virt. eigenvalues -- 1.31734 1.31737 1.39905 1.74936 1.81884 Alpha virt. eigenvalues -- 1.81896 1.82553 1.82575 1.84388 1.84393 Alpha virt. eigenvalues -- 1.87307 1.87311 1.89732 1.91307 1.91318 Alpha virt. eigenvalues -- 2.14994 2.14999 2.15221 2.15338 2.16387 Alpha virt. eigenvalues -- 2.16393 2.38457 2.42224 2.42227 2.59524 Alpha virt. eigenvalues -- 2.59528 2.62131 2.63300 2.63881 2.63886 Alpha virt. eigenvalues -- 2.93730 2.99008 2.99013 3.18694 3.20243 Alpha virt. eigenvalues -- 3.20248 3.21844 3.22608 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20637 4.23991 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162889 0.381893 0.376164 0.381873 -0.030098 -0.004098 2 H 0.381893 0.462065 -0.018461 -0.014794 0.002099 0.000005 3 H 0.376164 -0.018461 0.492204 -0.018445 -0.004085 0.004013 4 H 0.381873 -0.014794 -0.018445 0.462142 -0.000580 -0.000284 5 C -0.030098 0.002099 -0.004085 -0.000580 5.162894 0.376177 6 H -0.004098 0.000005 0.004013 -0.000284 0.376177 0.492224 7 H 0.002098 -0.000052 0.000004 0.000001 0.381891 -0.018438 8 H -0.000575 0.000001 -0.000281 0.001499 0.381890 -0.018455 9 C -0.030094 -0.000562 -0.004111 0.002099 -0.030089 -0.004089 10 H -0.000565 0.001487 -0.000283 0.000000 0.002098 0.000005 11 H 0.002099 0.000000 0.000006 -0.000053 -0.000576 -0.000282 12 H -0.004108 -0.000282 0.004031 0.000005 -0.004087 0.004008 13 S 0.250620 -0.030603 -0.032193 -0.030581 0.250582 -0.032229 7 8 9 10 11 12 1 C 0.002098 -0.000575 -0.030094 -0.000565 0.002099 -0.004108 2 H -0.000052 0.000001 -0.000562 0.001487 0.000000 -0.000282 3 H 0.000004 -0.000281 -0.004111 -0.000283 0.000006 0.004031 4 H 0.000001 0.001499 0.002099 0.000000 -0.000053 0.000005 5 C 0.381891 0.381890 -0.030089 0.002098 -0.000576 -0.004087 6 H -0.018438 -0.018455 -0.004089 0.000005 -0.000282 0.004008 7 H 0.462068 -0.014793 -0.000576 0.000001 0.001496 -0.000282 8 H -0.014793 0.462080 0.002098 -0.000052 0.000001 0.000005 9 C -0.000576 0.002098 5.162873 0.381897 0.381882 0.376166 10 H 0.000001 -0.000052 0.381897 0.462079 -0.014792 -0.018455 11 H 0.001496 0.000001 0.381882 -0.014792 0.462114 -0.018449 12 H -0.000282 0.000005 0.376166 -0.018455 -0.018449 0.492202 13 S -0.030582 -0.030597 0.250596 -0.030602 -0.030590 -0.032193 13 1 C 0.250620 2 H -0.030603 3 H -0.032193 4 H -0.030581 5 C 0.250582 6 H -0.032229 7 H -0.030582 8 H -0.030597 9 C 0.250596 10 H -0.030602 11 H -0.030590 12 H -0.032193 13 S 14.971382 Mulliken charges: 1 1 C -0.488098 2 H 0.217205 3 H 0.201438 4 H 0.217117 5 C -0.488116 6 H 0.201444 7 H 0.217163 8 H 0.217181 9 C -0.488091 10 H 0.217183 11 H 0.217145 12 H 0.201439 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147662 5 C 0.147672 9 C 0.147677 13 S 0.556989 Electronic spatial extent (au): = 413.9995 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8875 YY= -22.8896 ZZ= -30.6369 XY= -0.0001 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5839 YY= 2.5817 ZZ= -5.1655 XY= -0.0001 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2814 YYY= 2.9908 ZZZ= 5.4656 XYY= -0.2735 XXY= -2.9982 XXZ= -0.7869 XZZ= -0.0079 YZZ= 0.0059 YYZ= -0.7820 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2721 YYYY= -194.2077 ZZZZ= -76.3640 XXXY= 0.0155 XXXZ= 0.2367 YYYX= -0.0122 YYYZ= 2.5659 ZZZX= -0.0103 ZZZY= 0.0072 XXYY= -64.7527 XXZZ= -50.5121 YYZZ= -50.5188 XXYZ= -2.5774 YYXZ= -0.2230 ZZXY= -0.0093 N-N= 1.859344338899D+02 E-N=-1.583493206970D+03 KE= 5.151292959841D+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 0.000017788 -0.000064357 -0.000044248 2 1 0.000001931 -0.000010569 0.000000558 3 1 0.000003537 -0.000030968 -0.000053058 4 1 -0.000007721 0.000031007 -0.000008653 5 6 0.000019371 -0.000051168 -0.000007756 6 1 -0.000019357 -0.000009204 0.000052639 7 1 0.000010855 0.000010805 -0.000001018 8 1 -0.000006897 -0.000002429 -0.000003638 9 6 -0.000010586 -0.000005383 0.000009652 10 1 0.000008967 -0.000002661 0.000000723 11 1 -0.000018803 -0.000012939 -0.000008169 12 1 0.000034765 0.000014118 0.000052669 13 16 -0.000033848 0.000133750 0.000010298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133750 RMS 0.000032908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103275 RMS 0.000029599 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04985 0.07219 Eigenvalues --- 0.07220 0.07221 0.07680 0.07680 0.07680 Eigenvalues --- 0.13399 0.13406 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24400 0.24409 0.24418 0.34629 Eigenvalues --- 0.34629 0.34629 0.34630 0.34631 0.34631 Eigenvalues --- 0.34647 0.34652 0.34660 RFO step: Lambda=-9.04703089D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311628 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06282 -0.00001 0.00000 -0.00002 -0.00002 2.06280 R2 2.06252 -0.00004 0.00000 -0.00013 -0.00013 2.06239 R3 2.06278 0.00001 0.00000 0.00003 0.00003 2.06281 R4 3.44460 -0.00010 0.00000 -0.00042 -0.00042 3.44417 R5 2.06230 0.00005 0.00000 0.00016 0.00016 2.06246 R6 2.06282 -0.00001 0.00000 -0.00003 -0.00003 2.06279 R7 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 R8 3.44412 0.00004 0.00000 0.00018 0.00018 3.44431 R9 2.06280 -0.00001 0.00000 -0.00002 -0.00002 2.06278 R10 2.06279 0.00002 0.00000 0.00005 0.00005 2.06284 R11 2.06243 0.00005 0.00000 0.00014 0.00014 2.06258 R12 3.44436 0.00000 0.00000 0.00002 0.00002 3.44437 A1 1.93895 0.00002 0.00000 -0.00001 -0.00001 1.93894 A2 1.91000 -0.00001 0.00000 -0.00001 -0.00001 1.90999 A3 1.87178 -0.00001 0.00000 -0.00007 -0.00007 1.87171 A4 1.93898 0.00001 0.00000 0.00012 0.00012 1.93909 A5 1.92993 -0.00007 0.00000 -0.00045 -0.00045 1.92948 A6 1.87178 0.00006 0.00000 0.00043 0.00043 1.87221 A7 1.93913 0.00000 0.00000 -0.00002 -0.00002 1.93911 A8 1.93897 0.00001 0.00000 0.00010 0.00010 1.93907 A9 1.92961 -0.00001 0.00000 -0.00008 -0.00008 1.92953 A10 1.90997 -0.00001 0.00000 -0.00005 -0.00005 1.90992 A11 1.87197 0.00001 0.00000 0.00006 0.00006 1.87203 A12 1.87176 0.00000 0.00000 -0.00001 -0.00001 1.87175 A13 1.91004 -0.00001 0.00000 -0.00007 -0.00007 1.90997 A14 1.93894 0.00002 0.00000 0.00014 0.00014 1.93908 A15 1.87173 -0.00001 0.00000 -0.00005 -0.00005 1.87168 A16 1.93896 0.00002 0.00000 0.00012 0.00012 1.93908 A17 1.87182 0.00002 0.00000 0.00010 0.00010 1.87192 A18 1.92992 -0.00004 0.00000 -0.00024 -0.00024 1.92968 A19 1.79336 0.00003 0.00000 0.00008 0.00008 1.79344 A20 1.79324 0.00000 0.00000 -0.00016 -0.00016 1.79308 A21 1.79375 -0.00006 0.00000 -0.00060 -0.00060 1.79315 D1 -3.04847 0.00005 0.00000 0.00350 0.00350 -3.04496 D2 -1.19010 -0.00001 0.00000 0.00284 0.00284 -1.18726 D3 -0.93193 0.00002 0.00000 0.00319 0.00319 -0.92875 D4 0.92643 -0.00003 0.00000 0.00252 0.00252 0.92895 D5 1.18463 0.00003 0.00000 0.00333 0.00333 1.18796 D6 3.04300 -0.00002 0.00000 0.00267 0.00267 3.04566 D7 0.92790 0.00001 0.00000 0.00506 0.00506 0.93296 D8 -0.93007 0.00002 0.00000 0.00539 0.00539 -0.92468 D9 3.04458 0.00001 0.00000 0.00503 0.00503 3.04961 D10 1.18661 0.00002 0.00000 0.00535 0.00535 1.19196 D11 -1.18846 0.00000 0.00000 0.00500 0.00500 -1.18346 D12 -3.04643 0.00002 0.00000 0.00532 0.00532 -3.04111 D13 1.18831 -0.00001 0.00000 -0.00316 -0.00316 1.18514 D14 3.04638 0.00000 0.00000 -0.00331 -0.00331 3.04307 D15 -3.04474 -0.00002 0.00000 -0.00322 -0.00322 -3.04796 D16 -1.18667 0.00000 0.00000 -0.00337 -0.00337 -1.19004 D17 -0.92818 -0.00001 0.00000 -0.00316 -0.00316 -0.93134 D18 0.92989 0.00000 0.00000 -0.00330 -0.00330 0.92659 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009679 0.001800 NO RMS Displacement 0.003116 0.001200 NO Predicted change in Energy=-4.523489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049806 1.643481 0.263843 2 1 0 -0.956519 2.141146 -0.085100 3 1 0 -0.047223 1.549033 1.351115 4 1 0 0.824792 2.195882 -0.084732 5 6 0 1.448107 -0.778736 0.266379 6 1 0 1.361762 -0.736422 1.353541 7 1 0 1.491644 -1.811463 -0.084519 8 1 0 2.332700 -0.240328 -0.078829 9 6 0 -1.398311 -0.864547 0.265737 10 1 0 -2.313601 -0.381636 -0.081507 11 1 0 -1.378138 -1.898519 -0.083691 12 1 0 -1.316326 -0.815547 1.353019 13 16 0 0.000343 -0.000544 -0.521305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091370 1.800036 0.000000 4 H 1.091592 1.782152 1.800133 0.000000 5 C 2.847962 3.798878 2.971729 3.059437 0.000000 6 H 2.973871 3.965415 2.684874 3.309890 1.091406 7 H 3.799219 4.649368 3.965109 4.062451 1.091582 8 H 3.056550 4.060840 3.303118 2.865125 1.091584 9 C 2.847573 3.058178 2.971338 3.798847 2.847712 10 H 3.056981 2.864631 3.303992 4.061172 3.798574 11 H 3.798816 4.061607 3.964293 4.649410 3.060086 12 H 2.972742 3.307518 2.683629 3.964873 2.970561 13 S 1.822577 2.385937 2.430927 2.386335 1.822649 6 7 8 9 10 6 H 0.000000 7 H 1.800166 0.000000 8 H 1.800143 1.782099 0.000000 9 C 2.969468 3.061237 3.798529 0.000000 10 H 3.961506 4.065009 4.648450 1.091575 0.000000 11 H 3.305020 2.871102 4.064473 1.091607 1.782142 12 H 2.679257 3.308030 3.961876 1.091468 1.800194 13 S 2.431054 2.386250 2.386036 1.822683 2.385999 11 12 13 11 H 0.000000 12 H 1.800218 0.000000 13 S 2.386216 2.431242 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 -1.208832 1.114386 0.265488 2 1 0 -2.199123 0.815100 -0.082807 3 1 0 -1.138684 1.049610 1.352673 4 1 0 -0.991691 2.125890 -0.082769 5 6 0 1.569706 0.489397 0.265495 6 1 0 1.479927 0.456798 1.352714 7 1 0 2.337624 -0.202018 -0.086354 8 1 0 1.803840 1.498247 -0.079411 9 6 0 -0.360874 -1.604003 0.265383 10 1 0 -1.346626 -1.919742 -0.081226 11 1 0 0.391585 -2.312979 -0.084993 12 1 0 -0.337635 -1.511675 1.352691 13 16 0 0.000049 0.000130 -0.521169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079681 5.9065283 3.6665166 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 185.9416910126 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: "C:\G09W\Scratch\Gau-1604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921891 -0.000245 -0.000158 -0.387448 Ang= -45.59 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683280548 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005381 -0.000000601 0.000035490 2 1 0.000007551 0.000011080 -0.000007099 3 1 0.000002857 0.000048027 -0.000047265 4 1 0.000009280 -0.000013347 -0.000003162 5 6 -0.000050494 -0.000001604 0.000030909 6 1 -0.000002894 0.000003743 -0.000026011 7 1 -0.000037168 0.000001868 0.000003266 8 1 -0.000000266 -0.000007554 0.000003876 9 6 -0.000074823 0.000000611 0.000021727 10 1 -0.000002637 -0.000004994 0.000003506 11 1 -0.000007248 0.000003025 0.000015872 12 1 -0.000031976 -0.000020620 -0.000013101 13 16 0.000193199 -0.000019633 -0.000018009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193199 RMS 0.000038597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118524 RMS 0.000029476 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-4.52D-07 R= 7.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0362D-02 Trust test= 7.00D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00182 0.00230 0.00267 0.05307 0.07178 Eigenvalues --- 0.07222 0.07296 0.07666 0.07680 0.07723 Eigenvalues --- 0.12654 0.13406 0.15829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17728 0.23850 0.24413 0.28939 0.34289 Eigenvalues --- 0.34629 0.34629 0.34629 0.34630 0.34631 Eigenvalues --- 0.34633 0.34654 0.36135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.74136704D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82177 0.17823 Iteration 1 RMS(Cart)= 0.00089913 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00001 0.00000 0.00000 0.00001 2.06281 R2 2.06239 -0.00004 0.00002 -0.00015 -0.00013 2.06226 R3 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R4 3.44417 0.00005 0.00008 -0.00001 0.00006 3.44424 R5 2.06246 -0.00004 -0.00003 -0.00003 -0.00005 2.06240 R6 2.06279 -0.00001 0.00001 -0.00003 -0.00002 2.06277 R7 2.06280 0.00001 0.00000 0.00001 0.00001 2.06281 R8 3.44431 -0.00009 -0.00003 -0.00022 -0.00025 3.44405 R9 2.06278 -0.00001 0.00000 -0.00003 -0.00003 2.06275 R10 2.06284 0.00000 -0.00001 0.00001 0.00001 2.06284 R11 2.06258 -0.00001 -0.00003 0.00002 0.00000 2.06258 R12 3.44437 0.00012 0.00000 0.00040 0.00040 3.44477 A1 1.93894 -0.00003 0.00000 -0.00010 -0.00010 1.93884 A2 1.90999 0.00000 0.00000 -0.00005 -0.00004 1.90995 A3 1.87171 0.00001 0.00001 0.00001 0.00002 1.87173 A4 1.93909 -0.00002 -0.00002 -0.00006 -0.00008 1.93901 A5 1.92948 0.00006 0.00008 0.00014 0.00022 1.92970 A6 1.87221 -0.00002 -0.00008 0.00007 -0.00001 1.87220 A7 1.93911 0.00002 0.00000 0.00009 0.00009 1.93920 A8 1.93907 0.00001 -0.00002 0.00010 0.00008 1.93915 A9 1.92953 0.00001 0.00001 0.00005 0.00006 1.92959 A10 1.90992 0.00002 0.00001 0.00005 0.00006 1.90998 A11 1.87203 -0.00005 -0.00001 -0.00026 -0.00027 1.87176 A12 1.87175 -0.00001 0.00000 -0.00005 -0.00005 1.87171 A13 1.90997 -0.00001 0.00001 -0.00008 -0.00007 1.90990 A14 1.93908 -0.00002 -0.00003 0.00000 -0.00002 1.93906 A15 1.87168 0.00002 0.00001 0.00013 0.00014 1.87182 A16 1.93908 -0.00003 -0.00002 -0.00017 -0.00020 1.93888 A17 1.87192 0.00000 -0.00002 -0.00001 -0.00003 1.87189 A18 1.92968 0.00005 0.00004 0.00014 0.00018 1.92986 A19 1.79344 0.00003 -0.00001 0.00035 0.00034 1.79378 A20 1.79308 0.00001 0.00003 0.00010 0.00013 1.79321 A21 1.79315 -0.00001 0.00011 -0.00016 -0.00006 1.79310 D1 -3.04496 -0.00001 -0.00062 0.00188 0.00125 -3.04371 D2 -1.18726 0.00000 -0.00051 0.00184 0.00133 -1.18593 D3 -0.92875 0.00000 -0.00057 0.00184 0.00127 -0.92748 D4 0.92895 0.00001 -0.00045 0.00180 0.00135 0.93031 D5 1.18796 0.00000 -0.00059 0.00189 0.00130 1.18926 D6 3.04566 0.00001 -0.00048 0.00186 0.00138 3.04704 D7 0.93296 0.00001 -0.00090 0.00041 -0.00049 0.93247 D8 -0.92468 -0.00001 -0.00096 0.00024 -0.00072 -0.92540 D9 3.04961 0.00001 -0.00090 0.00038 -0.00051 3.04910 D10 1.19196 -0.00001 -0.00095 0.00022 -0.00074 1.19123 D11 -1.18346 0.00000 -0.00089 0.00029 -0.00060 -1.18406 D12 -3.04111 -0.00002 -0.00095 0.00012 -0.00083 -3.04193 D13 1.18514 -0.00001 0.00056 -0.00204 -0.00147 1.18367 D14 3.04307 0.00002 0.00059 -0.00168 -0.00109 3.04198 D15 -3.04796 -0.00002 0.00057 -0.00207 -0.00150 -3.04946 D16 -1.19004 0.00002 0.00060 -0.00171 -0.00111 -1.19115 D17 -0.93134 -0.00003 0.00056 -0.00221 -0.00164 -0.93298 D18 0.92659 0.00001 0.00059 -0.00185 -0.00126 0.92533 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002942 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-1.140958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049786 1.643739 0.263735 2 1 0 -0.957098 2.140769 -0.084568 3 1 0 -0.046245 1.549784 1.350979 4 1 0 0.824148 2.196622 -0.085720 5 6 0 1.448158 -0.778817 0.266799 6 1 0 1.361909 -0.736086 1.353923 7 1 0 1.491065 -1.811643 -0.083843 8 1 0 2.332924 -0.240899 -0.078747 9 6 0 -1.398254 -0.864698 0.265527 10 1 0 -2.313476 -0.381097 -0.080888 11 1 0 -1.378657 -1.898312 -0.085000 12 1 0 -1.316032 -0.817103 1.352853 13 16 0 0.000768 -0.000460 -0.521099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091590 0.000000 3 H 1.091302 1.799920 0.000000 4 H 1.091585 1.782122 1.800024 0.000000 5 C 2.848267 3.799039 2.971711 3.060538 0.000000 6 H 2.974047 3.965267 2.684791 3.310972 1.091377 7 H 3.799303 4.649200 3.965000 4.063370 1.091569 8 H 3.057198 4.061603 3.303196 2.866699 1.091590 9 C 2.847916 3.057779 2.972516 3.799227 2.847708 10 H 3.056635 2.863491 3.304373 4.060707 3.798547 11 H 3.799163 4.061020 3.965693 4.649821 3.060706 12 H 2.974106 3.308174 2.685985 3.966409 2.970139 13 S 1.822611 2.385986 2.431078 2.386353 1.822515 6 7 8 9 10 6 H 0.000000 7 H 1.800188 0.000000 8 H 1.800173 1.782131 0.000000 9 C 2.969788 3.060544 3.798597 0.000000 10 H 3.961459 4.064604 4.648515 1.091561 0.000000 11 H 3.306353 2.871031 4.064836 1.091610 1.782090 12 H 2.679166 3.306508 3.961865 1.091468 1.800169 13 S 2.430958 2.385909 2.385883 1.822895 2.386293 11 12 13 11 H 0.000000 12 H 1.800099 0.000000 13 S 2.386385 2.431576 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 -1.564878 0.504925 0.265483 2 1 0 -2.338131 -0.182767 -0.081976 3 1 0 -1.474009 0.476711 1.352629 4 1 0 -1.792522 1.513779 -0.083729 5 6 0 1.220048 1.102265 0.265520 6 1 0 1.152013 1.035382 1.352719 7 1 0 2.206914 0.795810 -0.086192 8 1 0 1.010141 2.116296 -0.079803 9 6 0 0.344991 -1.607663 0.265213 10 1 0 -0.418269 -2.307315 -0.080370 11 1 0 1.324770 -1.936340 -0.086378 12 1 0 0.328955 -1.514228 1.352556 13 16 0 -0.000052 0.000344 -0.521047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079127 5.9059126 3.6659791 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 185.9363548702 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: "C:\G09W\Scratch\Gau-1604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976698 -0.000017 -0.000043 -0.214619 Ang= -24.79 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683275688 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063527 -0.000041938 0.000030246 2 1 0.000001499 -0.000017148 -0.000015177 3 1 -0.000003028 -0.000023870 0.000036811 4 1 0.000003429 -0.000027439 -0.000007723 5 6 0.000025109 0.000048371 -0.000008128 6 1 0.000041767 -0.000014138 -0.000048553 7 1 0.000005428 -0.000009057 0.000006840 8 1 0.000024828 -0.000014502 0.000014809 9 6 0.000011710 -0.000084854 0.000011229 10 1 -0.000026434 -0.000004639 -0.000001811 11 1 0.000023513 0.000023814 -0.000001073 12 1 -0.000032093 0.000015674 -0.000012244 13 16 -0.000012198 0.000149726 -0.000005226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149726 RMS 0.000036467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100819 RMS 0.000030372 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.86D-06 DEPred=-1.14D-07 R=-4.26D+01 Trust test=-4.26D+01 RLast= 4.98D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00213 0.00237 0.00724 0.04961 0.07048 Eigenvalues --- 0.07233 0.07428 0.07644 0.07681 0.07827 Eigenvalues --- 0.10982 0.13648 0.15647 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16260 Eigenvalues --- 0.18610 0.21618 0.24430 0.32029 0.34354 Eigenvalues --- 0.34629 0.34629 0.34630 0.34631 0.34632 Eigenvalues --- 0.34647 0.34751 0.42694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.37074262D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.38991 0.24208 0.36801 Iteration 1 RMS(Cart)= 0.00138356 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 -0.00001 0.00000 -0.00001 -0.00001 2.06280 R2 2.06226 0.00003 0.00013 -0.00011 0.00001 2.06228 R3 2.06280 0.00000 0.00000 0.00001 0.00000 2.06280 R4 3.44424 -0.00010 0.00012 -0.00028 -0.00017 3.44407 R5 2.06240 -0.00005 -0.00002 -0.00002 -0.00004 2.06236 R6 2.06277 0.00001 0.00003 -0.00002 0.00001 2.06277 R7 2.06281 0.00000 0.00000 0.00000 0.00000 2.06280 R8 3.44405 0.00007 0.00009 0.00001 0.00010 3.44415 R9 2.06275 0.00003 0.00002 0.00000 0.00002 2.06278 R10 2.06284 -0.00003 -0.00002 -0.00001 -0.00003 2.06281 R11 2.06258 -0.00001 -0.00005 0.00005 0.00000 2.06257 R12 3.44477 0.00005 -0.00025 0.00035 0.00010 3.44487 A1 1.93884 0.00003 0.00007 0.00004 0.00011 1.93895 A2 1.90995 0.00002 0.00003 -0.00001 0.00002 1.90997 A3 1.87173 -0.00003 0.00001 -0.00007 -0.00005 1.87167 A4 1.93901 0.00003 0.00000 0.00005 0.00005 1.93907 A5 1.92970 0.00000 0.00003 -0.00002 0.00001 1.92971 A6 1.87220 -0.00007 -0.00015 0.00000 -0.00015 1.87205 A7 1.93920 -0.00003 -0.00005 -0.00005 -0.00010 1.93910 A8 1.93915 -0.00004 -0.00008 0.00003 -0.00006 1.93909 A9 1.92959 0.00004 -0.00001 0.00009 0.00008 1.92967 A10 1.90998 -0.00002 -0.00002 -0.00001 -0.00003 1.90995 A11 1.87176 0.00000 0.00014 -0.00017 -0.00003 1.87173 A12 1.87171 0.00006 0.00003 0.00011 0.00014 1.87185 A13 1.90990 0.00000 0.00007 -0.00007 0.00000 1.90990 A14 1.93906 -0.00003 -0.00004 -0.00005 -0.00009 1.93897 A15 1.87182 0.00001 -0.00007 0.00008 0.00001 1.87183 A16 1.93888 0.00001 0.00008 -0.00003 0.00004 1.93893 A17 1.87189 -0.00002 -0.00002 0.00000 -0.00002 1.87188 A18 1.92986 0.00002 -0.00002 0.00007 0.00005 1.92991 A19 1.79378 0.00001 -0.00024 0.00032 0.00008 1.79386 A20 1.79321 -0.00003 -0.00002 -0.00002 -0.00005 1.79317 A21 1.79310 0.00003 0.00026 -0.00019 0.00007 1.79317 D1 -3.04371 -0.00004 -0.00206 0.00091 -0.00114 -3.04485 D2 -1.18593 -0.00001 -0.00186 0.00080 -0.00106 -1.18698 D3 -0.92748 -0.00001 -0.00195 0.00091 -0.00104 -0.92851 D4 0.93031 0.00002 -0.00175 0.00080 -0.00095 0.92935 D5 1.18926 -0.00002 -0.00202 0.00096 -0.00106 1.18820 D6 3.04704 0.00001 -0.00182 0.00085 -0.00098 3.04607 D7 0.93247 -0.00001 -0.00156 0.00001 -0.00156 0.93091 D8 -0.92540 0.00001 -0.00155 -0.00001 -0.00155 -0.92695 D9 3.04910 -0.00003 -0.00154 -0.00011 -0.00164 3.04745 D10 1.19123 -0.00001 -0.00152 -0.00012 -0.00164 1.18958 D11 -1.18406 -0.00002 -0.00147 -0.00015 -0.00162 -1.18569 D12 -3.04193 -0.00001 -0.00146 -0.00016 -0.00162 -3.04355 D13 1.18367 0.00000 0.00206 0.00036 0.00242 1.18610 D14 3.04198 0.00002 0.00188 0.00064 0.00252 3.04450 D15 -3.04946 0.00001 0.00210 0.00032 0.00242 -3.04704 D16 -1.19115 0.00002 0.00192 0.00060 0.00252 -1.18863 D17 -0.93298 0.00002 0.00217 0.00033 0.00249 -0.93049 D18 0.92533 0.00004 0.00199 0.00060 0.00259 0.92792 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003515 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-1.272549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049887 1.643746 0.264345 2 1 0 -0.956703 2.141236 -0.084580 3 1 0 -0.047220 1.549380 1.351564 4 1 0 0.824578 2.196306 -0.084294 5 6 0 1.448262 -0.778762 0.266281 6 1 0 1.363054 -0.735111 1.353429 7 1 0 1.490116 -1.811934 -0.083483 8 1 0 2.333176 -0.241848 -0.080441 9 6 0 -1.398311 -0.864623 0.265468 10 1 0 -2.313698 -0.382521 -0.082640 11 1 0 -1.377247 -1.898732 -0.083462 12 1 0 -1.317359 -0.815243 1.352808 13 16 0 0.000662 -0.000093 -0.521041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091586 0.000000 3 H 1.091309 1.799989 0.000000 4 H 1.091586 1.782132 1.800064 0.000000 5 C 2.848332 3.799124 2.972297 3.059887 0.000000 6 H 2.973461 3.965162 2.684730 3.309110 1.091355 7 H 3.799253 4.649137 3.964996 4.063118 1.091573 8 H 3.058322 4.062316 3.305363 2.867137 1.091589 9 C 2.847835 3.058224 2.971946 3.799059 2.847867 10 H 3.057940 2.865447 3.305466 4.061912 3.798828 11 H 3.798948 4.061798 3.964562 4.649448 3.059437 12 H 2.972855 3.307102 2.684157 3.965171 2.971621 13 S 1.822524 2.385861 2.431010 2.386158 1.822566 6 7 8 9 10 6 H 0.000000 7 H 1.800114 0.000000 8 H 1.800119 1.782114 0.000000 9 C 2.970786 3.059767 3.798881 0.000000 10 H 3.962969 4.063523 4.649003 1.091574 0.000000 11 H 3.305741 2.868676 4.063559 1.091594 1.782088 12 H 2.681611 3.307301 3.963508 1.091467 1.800125 13 S 2.431050 2.385938 2.386042 1.822946 2.386358 11 12 13 11 H 0.000000 12 H 1.800113 0.000000 13 S 2.386407 2.431658 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 -1.397409 0.866541 0.265501 2 1 0 -2.313401 0.385786 -0.082914 3 1 0 -1.316558 0.816377 1.352654 4 1 0 -1.374899 1.900781 -0.082928 5 6 0 1.449496 0.776370 0.265505 6 1 0 1.366758 0.729242 1.352698 7 1 0 2.333461 0.240361 -0.084970 8 1 0 1.490821 1.810671 -0.081020 9 6 0 -0.052062 -1.643479 0.265172 10 1 0 -0.959965 -2.139882 -0.082434 11 1 0 0.821195 -2.197333 -0.084465 12 1 0 -0.047749 -1.548961 1.352530 13 16 0 0.000012 0.000398 -0.521014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9078288 5.9058756 3.6658592 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 185.9353148083 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: "C:\G09W\Scratch\Gau-1604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992627 -0.000010 0.000095 0.121207 Ang= -13.92 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683277299 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008656 0.000037790 -0.000000600 2 1 0.000005172 -0.000001081 0.000001779 3 1 0.000006905 -0.000012995 0.000111176 4 1 0.000006024 0.000006438 -0.000002655 5 6 0.000064439 0.000043479 -0.000018512 6 1 -0.000008627 0.000020182 0.000026849 7 1 -0.000003291 -0.000006513 0.000003265 8 1 0.000011243 -0.000019251 -0.000000865 9 6 0.000089951 0.000013940 -0.000047729 10 1 -0.000000252 0.000014639 -0.000009200 11 1 -0.000007930 0.000002041 -0.000003785 12 1 0.000020851 0.000032125 -0.000072910 13 16 -0.000175828 -0.000130793 0.000013188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175828 RMS 0.000047574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156181 RMS 0.000038718 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.61D-06 DEPred=-1.27D-08 R= 1.27D+02 TightC=F SS= 1.41D+00 RLast= 7.71D-03 DXNew= 2.5227D-01 2.3135D-02 Trust test= 1.27D+02 RLast= 7.71D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00102 0.00233 0.00314 0.05128 0.07115 Eigenvalues --- 0.07189 0.07244 0.07618 0.07688 0.07739 Eigenvalues --- 0.13427 0.14150 0.14676 0.15599 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16166 Eigenvalues --- 0.18081 0.22658 0.24423 0.32385 0.34465 Eigenvalues --- 0.34602 0.34629 0.34630 0.34630 0.34631 Eigenvalues --- 0.34637 0.34846 0.96074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.08198690D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.10693 0.21018 0.21497 0.46792 Iteration 1 RMS(Cart)= 0.00081024 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00001 -0.00002 0.00000 2.06279 R2 2.06228 0.00011 0.00014 -0.00006 0.00008 2.06235 R3 2.06280 0.00001 -0.00001 0.00002 0.00001 2.06281 R4 3.44407 0.00006 0.00030 -0.00025 0.00005 3.44412 R5 2.06236 0.00003 0.00000 0.00002 0.00003 2.06239 R6 2.06277 0.00001 0.00002 -0.00002 0.00000 2.06278 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 3.44415 0.00004 0.00000 0.00005 0.00005 3.44421 R9 2.06278 0.00001 0.00001 0.00000 0.00001 2.06278 R10 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R11 2.06257 -0.00006 -0.00006 0.00002 -0.00004 2.06253 R12 3.44487 -0.00016 -0.00037 0.00020 -0.00017 3.44470 A1 1.93895 0.00001 -0.00002 0.00005 0.00003 1.93898 A2 1.90997 0.00000 0.00002 -0.00003 -0.00001 1.90995 A3 1.87167 0.00000 0.00007 -0.00008 -0.00001 1.87167 A4 1.93907 0.00000 -0.00005 0.00006 0.00001 1.93908 A5 1.92971 0.00001 0.00005 -0.00005 0.00000 1.92971 A6 1.87205 -0.00001 -0.00006 0.00004 -0.00002 1.87203 A7 1.93910 0.00001 0.00004 -0.00004 0.00000 1.93910 A8 1.93909 0.00000 -0.00005 0.00005 0.00000 1.93909 A9 1.92967 -0.00003 -0.00008 0.00002 -0.00005 1.92962 A10 1.90995 -0.00001 0.00001 -0.00002 -0.00001 1.90994 A11 1.87173 0.00000 0.00018 -0.00017 0.00001 1.87174 A12 1.87185 0.00003 -0.00009 0.00015 0.00006 1.87191 A13 1.90990 0.00000 0.00008 -0.00005 0.00003 1.90993 A14 1.93897 0.00002 0.00003 -0.00003 -0.00001 1.93897 A15 1.87183 -0.00001 -0.00008 0.00005 -0.00003 1.87180 A16 1.93893 0.00002 0.00004 0.00002 0.00006 1.93899 A17 1.87188 0.00004 -0.00001 0.00009 0.00008 1.87196 A18 1.92991 -0.00007 -0.00006 -0.00008 -0.00013 1.92978 A19 1.79386 -0.00007 -0.00034 0.00017 -0.00017 1.79369 A20 1.79317 -0.00001 0.00003 -0.00008 -0.00006 1.79311 A21 1.79317 0.00006 0.00026 -0.00018 0.00007 1.79324 D1 -3.04485 -0.00002 -0.00148 0.00184 0.00037 -3.04448 D2 -1.18698 0.00002 -0.00130 0.00167 0.00038 -1.18661 D3 -0.92851 -0.00001 -0.00143 0.00183 0.00040 -0.92812 D4 0.92935 0.00003 -0.00125 0.00166 0.00041 0.92976 D5 1.18820 -0.00001 -0.00150 0.00190 0.00040 1.18860 D6 3.04607 0.00002 -0.00132 0.00173 0.00041 3.04647 D7 0.93091 -0.00002 -0.00064 -0.00104 -0.00169 0.92923 D8 -0.92695 0.00000 -0.00065 -0.00095 -0.00160 -0.92855 D9 3.04745 -0.00003 -0.00053 -0.00118 -0.00171 3.04574 D10 1.18958 -0.00001 -0.00054 -0.00109 -0.00162 1.18796 D11 -1.18569 -0.00002 -0.00048 -0.00121 -0.00169 -1.18738 D12 -3.04355 -0.00001 -0.00048 -0.00112 -0.00160 -3.04515 D13 1.18610 0.00002 0.00032 0.00019 0.00051 1.18660 D14 3.04450 -0.00004 0.00004 0.00029 0.00033 3.04483 D15 -3.04704 0.00004 0.00037 0.00020 0.00057 -3.04647 D16 -1.18863 -0.00003 0.00009 0.00030 0.00039 -1.18825 D17 -0.93049 0.00005 0.00037 0.00024 0.00061 -0.92987 D18 0.92792 -0.00001 0.00009 0.00034 0.00043 0.92835 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002824 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-1.239072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049923 1.643638 0.264681 2 1 0 -0.956919 2.141056 -0.083870 3 1 0 -0.046896 1.549013 1.351917 4 1 0 0.824347 2.196418 -0.084115 5 6 0 1.448302 -0.778644 0.266255 6 1 0 1.363738 -0.733617 1.353410 7 1 0 1.489310 -1.812270 -0.082274 8 1 0 2.333365 -0.242723 -0.081620 9 6 0 -1.398304 -0.864624 0.265120 10 1 0 -2.313664 -0.382721 -0.083345 11 1 0 -1.376999 -1.898824 -0.083523 12 1 0 -1.317595 -0.814870 1.352437 13 16 0 0.000664 -0.000031 -0.521121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091350 1.800039 0.000000 4 H 1.091592 1.782126 1.800107 0.000000 5 C 2.848180 3.798990 2.971913 3.059914 0.000000 6 H 2.972391 3.964211 2.683335 3.307949 1.091369 7 H 3.799068 4.648960 3.964222 4.063466 1.091576 8 H 3.059140 4.063050 3.306204 2.868196 1.091588 9 C 2.847720 3.057896 2.972049 3.798963 2.847904 10 H 3.058067 2.865346 3.306026 4.061905 3.798863 11 H 3.798869 4.061662 3.964498 4.649401 3.059326 12 H 2.972283 3.306141 2.683770 3.964777 2.971749 13 S 1.822550 2.385876 2.431063 2.386171 1.822596 6 7 8 9 10 6 H 0.000000 7 H 1.800126 0.000000 8 H 1.800129 1.782108 0.000000 9 C 2.971602 3.058926 3.798992 0.000000 10 H 3.963671 4.062785 4.649137 1.091578 0.000000 11 H 3.306680 2.867616 4.063185 1.091593 1.782108 12 H 2.682565 3.306346 3.964011 1.091443 1.800105 13 S 2.431046 2.385972 2.386117 1.822857 2.386255 11 12 13 11 H 0.000000 12 H 1.800130 0.000000 13 S 2.386391 2.431458 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 -1.222227 1.099813 0.265473 2 1 0 -2.208806 0.788234 -0.082570 3 1 0 -1.151172 1.036518 1.352667 4 1 0 -1.017558 2.113715 -0.083363 5 6 0 1.563821 0.508149 0.265511 6 1 0 1.473413 0.478089 1.352713 7 1 0 2.338919 -0.176661 -0.083482 8 1 0 1.788133 1.518197 -0.082414 9 6 0 -0.341692 -1.608353 0.265252 10 1 0 -1.322840 -1.936701 -0.082709 11 1 0 0.420202 -2.307798 -0.083849 12 1 0 -0.321274 -1.515714 1.352565 13 16 0 0.000098 0.000279 -0.521061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077935 5.9061315 3.6660510 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 185.9371168205 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: "C:\G09W\Scratch\Gau-1604.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996058 0.000085 0.000033 0.088705 Ang= 10.18 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274873 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017444 0.000013671 -0.000000147 2 1 0.000009449 0.000013579 -0.000007400 3 1 -0.000003830 0.000027420 -0.000029135 4 1 0.000006373 -0.000003055 0.000005716 5 6 -0.000065827 -0.000010671 0.000021750 6 1 -0.000012229 -0.000000990 -0.000011407 7 1 -0.000013900 -0.000003174 0.000002263 8 1 -0.000005186 -0.000000633 0.000006851 9 6 -0.000053797 0.000021822 0.000012964 10 1 0.000005437 0.000004706 -0.000006600 11 1 -0.000001469 0.000000424 0.000002141 12 1 -0.000021694 -0.000019966 0.000008106 13 16 0.000139229 -0.000043132 -0.000005100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139229 RMS 0.000029460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084647 RMS 0.000021636 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.43D-06 DEPred=-1.24D-07 R=-1.96D+01 Trust test=-1.96D+01 RLast= 4.34D-03 DXMaxT set to 7.50D-02 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00121 0.00250 0.00618 0.05246 0.07012 Eigenvalues --- 0.07266 0.07461 0.07627 0.07726 0.07830 Eigenvalues --- 0.13204 0.13652 0.15527 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16390 0.17804 Eigenvalues --- 0.18360 0.24477 0.31188 0.33420 0.34526 Eigenvalues --- 0.34629 0.34629 0.34630 0.34631 0.34636 Eigenvalues --- 0.34813 0.43401 0.59305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.49097098D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61153 0.20921 0.16344 -0.15903 0.17485 Iteration 1 RMS(Cart)= 0.00028617 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00001 0.00001 0.00000 0.00000 2.06280 R2 2.06235 -0.00002 -0.00001 0.00003 0.00002 2.06237 R3 2.06281 -0.00001 -0.00001 0.00000 -0.00001 2.06280 R4 3.44412 0.00005 0.00008 -0.00001 0.00007 3.44419 R5 2.06239 -0.00002 -0.00003 0.00000 -0.00003 2.06236 R6 2.06278 0.00000 0.00000 0.00000 0.00001 2.06278 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06281 R8 3.44421 -0.00008 -0.00007 -0.00004 -0.00011 3.44410 R9 2.06278 -0.00001 0.00000 0.00000 0.00000 2.06278 R10 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R11 2.06253 0.00001 -0.00001 0.00001 0.00000 2.06253 R12 3.44470 0.00007 0.00004 0.00001 0.00004 3.44474 A1 1.93898 -0.00002 -0.00003 0.00001 -0.00002 1.93896 A2 1.90995 -0.00001 0.00000 -0.00003 -0.00003 1.90993 A3 1.87167 0.00001 0.00002 -0.00002 0.00001 1.87167 A4 1.93908 -0.00001 -0.00003 0.00002 -0.00001 1.93906 A5 1.92971 0.00003 0.00007 -0.00002 0.00006 1.92977 A6 1.87203 0.00001 -0.00004 0.00004 -0.00001 1.87202 A7 1.93910 0.00001 0.00002 0.00001 0.00003 1.93913 A8 1.93909 0.00001 -0.00001 0.00001 0.00000 1.93909 A9 1.92962 0.00000 0.00002 -0.00001 0.00001 1.92963 A10 1.90994 0.00001 0.00002 -0.00002 0.00000 1.90993 A11 1.87174 -0.00002 0.00000 -0.00001 -0.00001 1.87173 A12 1.87191 -0.00002 -0.00005 0.00002 -0.00003 1.87189 A13 1.90993 0.00000 0.00000 0.00001 0.00001 1.90994 A14 1.93897 -0.00001 -0.00001 0.00001 0.00000 1.93897 A15 1.87180 0.00001 0.00002 -0.00001 0.00000 1.87181 A16 1.93899 -0.00002 -0.00005 0.00000 -0.00004 1.93894 A17 1.87196 -0.00002 -0.00005 0.00000 -0.00005 1.87191 A18 1.92978 0.00004 0.00008 -0.00001 0.00008 1.92985 A19 1.79369 0.00003 0.00003 0.00003 0.00006 1.79375 A20 1.79311 0.00001 0.00006 -0.00004 0.00002 1.79313 A21 1.79324 -0.00002 0.00006 -0.00003 0.00003 1.79327 D1 -3.04448 0.00000 -0.00057 -0.00006 -0.00063 -3.04511 D2 -1.18661 0.00000 -0.00047 -0.00010 -0.00057 -1.18718 D3 -0.92812 0.00000 -0.00055 -0.00007 -0.00061 -0.92873 D4 0.92976 -0.00001 -0.00045 -0.00011 -0.00056 0.92920 D5 1.18860 0.00000 -0.00057 -0.00003 -0.00060 1.18800 D6 3.04647 0.00000 -0.00047 -0.00007 -0.00054 3.04593 D7 0.92923 0.00001 0.00006 -0.00012 -0.00006 0.92916 D8 -0.92855 -0.00001 -0.00003 -0.00008 -0.00011 -0.92866 D9 3.04574 0.00001 0.00009 -0.00012 -0.00003 3.04571 D10 1.18796 0.00000 0.00000 -0.00008 -0.00008 1.18788 D11 -1.18738 0.00001 0.00008 -0.00014 -0.00006 -1.18743 D12 -3.04515 0.00000 -0.00001 -0.00010 -0.00011 -3.04526 D13 1.18660 -0.00001 -0.00006 -0.00007 -0.00012 1.18648 D14 3.04483 0.00002 0.00002 -0.00006 -0.00004 3.04479 D15 -3.04647 -0.00002 -0.00007 -0.00006 -0.00013 -3.04660 D16 -1.18825 0.00001 0.00000 -0.00005 -0.00005 -1.18829 D17 -0.92987 -0.00003 -0.00011 -0.00006 -0.00017 -0.93004 D18 0.92835 0.00000 -0.00004 -0.00005 -0.00009 0.92826 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.250676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0916 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = -0.0001 ! ! 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) 1.8229 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.0952 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4322 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2386 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1008 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.5643 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2594 -DE/DX = 0.0 ! ! A7 A(6,5,7) 111.1024 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.1017 -DE/DX = 0.0 ! ! A9 A(6,5,13) 110.559 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.4314 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.243 -DE/DX = 0.0 ! ! A12 A(8,5,13) 107.2527 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4309 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0946 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2463 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0957 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2553 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5681 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.771 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7375 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.745 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -174.4359 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -67.9875 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -53.1772 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 53.2713 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 68.1016 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 174.55 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 53.2407 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) -53.202 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 174.5079 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 68.0652 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -68.0317 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -174.4745 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 67.9874 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4557 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.5499 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0815 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2777 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.1906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049923 1.643638 0.264681 2 1 0 -0.956919 2.141056 -0.083870 3 1 0 -0.046896 1.549013 1.351917 4 1 0 0.824347 2.196418 -0.084115 5 6 0 1.448302 -0.778644 0.266255 6 1 0 1.363738 -0.733617 1.353410 7 1 0 1.489310 -1.812270 -0.082274 8 1 0 2.333365 -0.242723 -0.081620 9 6 0 -1.398304 -0.864624 0.265120 10 1 0 -2.313664 -0.382721 -0.083345 11 1 0 -1.376999 -1.898824 -0.083523 12 1 0 -1.317595 -0.814870 1.352437 13 16 0 0.000664 -0.000031 -0.521121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091350 1.800039 0.000000 4 H 1.091592 1.782126 1.800107 0.000000 5 C 2.848180 3.798990 2.971913 3.059914 0.000000 6 H 2.972391 3.964211 2.683335 3.307949 1.091369 7 H 3.799068 4.648960 3.964222 4.063466 1.091576 8 H 3.059140 4.063050 3.306204 2.868196 1.091588 9 C 2.847720 3.057896 2.972049 3.798963 2.847904 10 H 3.058067 2.865346 3.306026 4.061905 3.798863 11 H 3.798869 4.061662 3.964498 4.649401 3.059326 12 H 2.972283 3.306141 2.683770 3.964777 2.971749 13 S 1.822550 2.385876 2.431063 2.386171 1.822596 6 7 8 9 10 6 H 0.000000 7 H 1.800126 0.000000 8 H 1.800129 1.782108 0.000000 9 C 2.971602 3.058926 3.798992 0.000000 10 H 3.963671 4.062785 4.649137 1.091578 0.000000 11 H 3.306680 2.867616 4.063185 1.091593 1.782108 12 H 2.682565 3.306346 3.964011 1.091443 1.800105 13 S 2.431046 2.385972 2.386117 1.822857 2.386255 11 12 13 11 H 0.000000 12 H 1.800130 0.000000 13 S 2.386391 2.431458 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 -1.222227 1.099813 0.265473 2 1 0 -2.208806 0.788234 -0.082570 3 1 0 -1.151172 1.036518 1.352667 4 1 0 -1.017558 2.113715 -0.083363 5 6 0 1.563821 0.508149 0.265511 6 1 0 1.473413 0.478089 1.352713 7 1 0 2.338919 -0.176661 -0.083482 8 1 0 1.788133 1.518197 -0.082414 9 6 0 -0.341692 -1.608353 0.265252 10 1 0 -1.322840 -1.936701 -0.082709 11 1 0 0.420202 -2.307798 -0.083849 12 1 0 -0.321274 -1.515714 1.352565 13 16 0 0.000098 0.000279 -0.521061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077935 5.9061315 3.6660510 ********************************************************************** 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 -- -89.16707 -10.41828 -10.41826 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06905 -0.92095 Alpha occ. eigenvalues -- -0.92089 -0.81206 -0.66852 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62223 -0.62220 -0.60268 -0.58063 -0.58059 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17629 -0.17619 -0.13429 -0.09933 -0.05811 Alpha virt. eigenvalues -- -0.05807 -0.05751 -0.02780 -0.02773 -0.00499 Alpha virt. eigenvalues -- -0.00488 0.01357 0.16088 0.17617 0.17618 Alpha virt. eigenvalues -- 0.23366 0.23369 0.25267 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39646 0.45546 0.48791 0.48797 0.56393 Alpha virt. eigenvalues -- 0.58590 0.59304 0.59316 0.65038 0.65039 Alpha virt. eigenvalues -- 0.65522 0.66938 0.71067 0.71072 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71842 0.80385 0.80392 1.09278 Alpha virt. eigenvalues -- 1.10785 1.10806 1.21620 1.24090 1.24092 Alpha virt. eigenvalues -- 1.31731 1.31737 1.39904 1.74936 1.81886 Alpha virt. eigenvalues -- 1.81889 1.82554 1.82574 1.84389 1.84398 Alpha virt. eigenvalues -- 1.87305 1.87311 1.89733 1.91307 1.91321 Alpha virt. eigenvalues -- 2.14998 2.15001 2.15222 2.15339 2.16389 Alpha virt. eigenvalues -- 2.16391 2.38458 2.42221 2.42227 2.59524 Alpha virt. eigenvalues -- 2.59527 2.62134 2.63298 2.63883 2.63886 Alpha virt. eigenvalues -- 2.93731 2.99009 2.99015 3.18693 3.20242 Alpha virt. eigenvalues -- 3.20247 3.21844 3.22611 3.22615 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162923 0.381893 0.376177 0.381891 -0.030085 -0.004097 2 H 0.381893 0.462110 -0.018450 -0.014792 0.002099 0.000005 3 H 0.376177 -0.018450 0.492216 -0.018446 -0.004100 0.004020 4 H 0.381891 -0.014792 -0.018446 0.462044 -0.000570 -0.000282 5 C -0.030085 0.002099 -0.004100 -0.000570 5.162830 0.376184 6 H -0.004097 0.000005 0.004020 -0.000282 0.376184 0.492218 7 H 0.002099 -0.000052 0.000005 0.000000 0.381904 -0.018445 8 H -0.000572 0.000001 -0.000283 0.001490 0.381881 -0.018447 9 C -0.030118 -0.000578 -0.004095 0.002099 -0.030098 -0.004104 10 H -0.000575 0.001499 -0.000283 0.000001 0.002099 0.000005 11 H 0.002099 0.000001 0.000005 -0.000052 -0.000568 -0.000283 12 H -0.004092 -0.000283 0.004016 0.000005 -0.004100 0.004025 13 S 0.250579 -0.030604 -0.032215 -0.030583 0.250557 -0.032215 7 8 9 10 11 12 1 C 0.002099 -0.000572 -0.030118 -0.000575 0.002099 -0.004092 2 H -0.000052 0.000001 -0.000578 0.001499 0.000001 -0.000283 3 H 0.000005 -0.000283 -0.004095 -0.000283 0.000005 0.004016 4 H 0.000000 0.001490 0.002099 0.000001 -0.000052 0.000005 5 C 0.381904 0.381881 -0.030098 0.002099 -0.000568 -0.004100 6 H -0.018445 -0.018447 -0.004104 0.000005 -0.000283 0.004025 7 H 0.462079 -0.014798 -0.000572 0.000001 0.001491 -0.000283 8 H -0.014798 0.462106 0.002099 -0.000053 0.000000 0.000005 9 C -0.000572 0.002099 5.162919 0.381887 0.381878 0.376149 10 H 0.000001 -0.000053 0.381887 0.462097 -0.014796 -0.018449 11 H 0.001491 0.000000 0.381878 -0.014796 0.462072 -0.018452 12 H -0.000283 0.000005 0.376149 -0.018449 -0.018452 0.492220 13 S -0.030601 -0.030592 0.250657 -0.030583 -0.030581 -0.032199 13 1 C 0.250579 2 H -0.030604 3 H -0.032215 4 H -0.030583 5 C 0.250557 6 H -0.032215 7 H -0.030601 8 H -0.030592 9 C 0.250657 10 H -0.030583 11 H -0.030581 12 H -0.032199 13 S 14.971404 Mulliken charges: 1 1 C -0.488122 2 H 0.217151 3 H 0.201432 4 H 0.217195 5 C -0.488033 6 H 0.201415 7 H 0.217172 8 H 0.217162 9 C -0.488122 10 H 0.217150 11 H 0.217187 12 H 0.201438 13 S 0.556976 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147656 5 C 0.147716 9 C 0.147653 13 S 0.556976 Electronic spatial extent (au): = 413.9806 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8881 YY= -22.8903 ZZ= -30.6368 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5836 YY= 2.5815 ZZ= -5.1651 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7670 YYY= -2.4337 ZZZ= 5.4646 XYY= -1.7687 XXY= 2.4350 XXZ= -0.7848 XZZ= 0.0027 YZZ= -0.0016 YYZ= -0.7859 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2562 YYYY= -194.1903 ZZZZ= -76.3742 XXXY= 0.0110 XXXZ= 1.5097 YYYX= -0.0074 YYYZ= -2.0895 ZZZX= 0.0028 ZZZY= -0.0023 XXYY= -64.7457 XXZZ= -50.5240 YYZZ= -50.5092 XXYZ= 2.0917 YYXZ= -1.5181 ZZXY= -0.0047 N-N= 1.859371168205D+02 E-N=-1.583498518754D+03 KE= 5.151293692828D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP71|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|FT3 11|15-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||optimisati on [SMe3]+||1,1|C,-0.0499232894,1.6436375275,0.2646808001|H,-0.9569192 766,2.1410558451,-0.0838701527|H,-0.0468961027,1.5490128959,1.35191690 03|H,0.8243467834,2.1964176672,-0.084115322|C,1.448301917,-0.778644087 3,0.2662548835|H,1.3637384702,-0.733616506,1.3534104376|H,1.4893098336 ,-1.8122701724,-0.0822744015|H,2.3333645272,-0.2427227407,-0.081619757 6|C,-1.3983040634,-0.8646239712,0.2651202377|H,-2.31366415,-0.38272111 86,-0.0833450667|H,-1.3769990732,-1.8988239314,-0.0835233638|H,-1.3175 954195,-0.8148704145,1.3524373803|S,0.0006638434,-0.0000309937,-0.5211 205752||Version=EM64W-G09RevD.01|State=1-A|HF=-517.6832749|RMSD=2.524e -009|RMSF=2.946e-005|Dipole=-0.0002101,0.0001411,0.3796527|Quadrupole= 1.9201024,1.919993,-3.8400954,-0.0008018,0.0017057,-0.0023684|PG=C01 [ X(C3H9S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:07:10 2013.