Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80185/Gau-5965.inp" -scrdir="/home/scan-user-1/run/80185/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5967. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5416686.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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; ----------------------- [S(CH3)3]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 5.84397 -1.64432 -1.39037 C 6.43731 -0.80523 -2.84373 H 7.50731 -0.80525 -2.84373 H 6.08064 -1.30963 -3.71738 H 6.08066 0.20358 -2.84373 C 6.43997 -0.80711 0.06299 H 6.08306 -1.31135 0.93664 H 7.50996 -0.80907 0.06216 H 6.08514 0.20234 0.06383 C 4.06397 -1.64149 -1.38874 H 3.7057 -2.1446 -2.26248 H 3.7073 -2.14604 -0.51518 H 3.70891 -0.63211 -1.38759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.9839 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.0161 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 59.9839 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.9839 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 179.9839 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.0161 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9899 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 179.9899 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0101 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9899 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0101 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 59.9899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.843968 -1.644325 -1.390369 2 6 0 6.437311 -0.805233 -2.843733 3 1 0 7.507311 -0.805246 -2.843733 4 1 0 6.080638 -1.309631 -3.717384 5 1 0 6.080657 0.203578 -2.843734 6 6 0 6.439967 -0.807113 0.062993 7 1 0 6.083063 -1.311348 0.936645 8 1 0 7.509965 -0.809066 0.062156 9 1 0 6.085142 0.202341 0.063829 10 6 0 4.063971 -1.641485 -1.388741 11 1 0 3.705702 -2.144599 -2.262480 12 1 0 3.707298 -2.146038 -0.515179 13 1 0 3.708915 -0.632112 -1.387586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.096496 3.830522 3.098332 7 H 2.362844 3.830522 4.071348 4.654030 4.072624 8 H 2.362844 3.097546 2.905892 4.071666 3.393017 9 H 2.362844 3.097281 3.389943 4.072304 2.907567 10 C 1.780000 2.906728 3.830521 3.098331 3.096495 11 H 2.362844 3.097329 4.072340 2.907617 3.390015 12 H 2.362844 3.830522 4.654029 4.072645 4.071326 13 H 2.362844 3.097497 4.071628 3.392944 2.905840 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.097280 3.830522 3.097546 0.000000 11 H 3.830522 4.071922 4.654030 4.072049 1.070000 12 H 3.097496 2.906674 4.071988 3.391796 1.070000 13 H 3.097330 3.391163 4.071983 2.906781 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 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): 6.0893318 6.0893292 3.5260898 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 188.1663163130 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= 5.57D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.671454994 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07911 -0.93500 Alpha occ. eigenvalues -- -0.93499 -0.81345 -0.67245 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15017 -0.15017 -0.14215 -0.10110 -0.05648 Alpha virt. eigenvalues -- -0.05645 -0.04368 -0.02204 -0.02198 -0.00357 Alpha virt. eigenvalues -- -0.00345 0.01680 0.16891 0.17857 0.17858 Alpha virt. eigenvalues -- 0.22422 0.23152 0.23153 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40824 0.42744 0.48397 0.48408 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60120 0.60130 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70932 0.70937 0.72729 Alpha virt. eigenvalues -- 0.72732 0.74413 0.82731 0.82731 1.06465 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24191 1.24193 Alpha virt. eigenvalues -- 1.33570 1.33572 1.43265 1.77280 1.83657 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86617 1.86867 Alpha virt. eigenvalues -- 1.90948 1.90950 1.94004 1.94024 1.94026 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18277 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67895 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24712 3.26170 3.26171 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959831 0.261884 -0.028443 -0.028474 -0.038580 0.261888 2 C 0.261884 5.142902 0.386592 0.386624 0.376297 -0.028371 3 H -0.028443 0.386592 0.450702 -0.013465 -0.020640 -0.000483 4 H -0.028474 0.386624 -0.013465 0.450674 -0.020673 0.001972 5 H -0.038580 0.376297 -0.020640 -0.020673 0.504015 -0.003570 6 C 0.261888 -0.028371 -0.000483 0.001972 -0.003570 5.142896 7 H -0.028460 0.001972 0.000019 -0.000041 -0.000046 0.386608 8 H -0.028456 -0.000479 0.001401 0.000019 -0.000381 0.386608 9 H -0.038584 -0.003576 -0.000382 -0.000046 0.003419 0.376299 10 C 0.261862 -0.028368 0.001972 -0.000472 -0.003586 -0.028369 11 H -0.028462 -0.000475 0.000019 0.001396 -0.000383 0.001972 12 H -0.028459 0.001972 -0.000041 0.000019 -0.000046 -0.000478 13 H -0.038570 -0.003580 -0.000046 -0.000382 0.003431 -0.003578 7 8 9 10 11 12 1 S -0.028460 -0.028456 -0.038584 0.261862 -0.028462 -0.028459 2 C 0.001972 -0.000479 -0.003576 -0.028368 -0.000475 0.001972 3 H 0.000019 0.001401 -0.000382 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000472 0.001396 0.000019 5 H -0.000046 -0.000381 0.003419 -0.003586 -0.000383 -0.000046 6 C 0.386608 0.386608 0.376299 -0.028369 0.001972 -0.000478 7 H 0.450693 -0.013465 -0.020656 -0.000477 0.000019 0.001398 8 H -0.013465 0.450686 -0.020658 0.001972 -0.000041 0.000019 9 H -0.020656 -0.020658 0.504021 -0.003577 -0.000046 -0.000382 10 C -0.000477 0.001972 -0.003577 5.142926 0.386611 0.386610 11 H 0.000019 -0.000041 -0.000046 0.386611 0.450691 -0.013466 12 H 0.001398 0.000019 -0.000382 0.386610 -0.013466 0.450687 13 H -0.000382 -0.000046 0.003425 0.376290 -0.020655 -0.020658 13 1 S -0.038570 2 C -0.003580 3 H -0.000046 4 H -0.000382 5 H 0.003431 6 C -0.003578 7 H -0.000382 8 H -0.000046 9 H 0.003425 10 C 0.376290 11 H -0.020655 12 H -0.020658 13 H 0.504009 Mulliken charges: 1 1 S 0.541022 2 C -0.493394 3 H 0.222796 4 H 0.222850 5 H 0.200744 6 C -0.493394 7 H 0.222818 8 H 0.222823 9 H 0.200744 10 C -0.493394 11 H 0.222821 12 H 0.222823 13 H 0.200742 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541022 2 C 0.152995 6 C 0.152991 10 C 0.152992 Electronic spatial extent (au): = 5844.6071 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 27.0917 Y= -5.1173 Z= -6.6755 Tot= 28.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= 129.8713 YY= -25.0592 ZZ= -12.5878 XY= -25.8215 XZ= -37.6495 YZ= 7.1038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 99.1299 YY= -55.8007 ZZ= -43.3292 XY= -25.8215 XZ= -37.6495 YZ= 7.1038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 466.1596 YYY= 114.5087 ZZZ= 78.2749 XYY= -153.8379 XXY= -100.1840 XXZ= -180.4491 XZZ= -68.4409 YZZ= 18.2909 YYZ= 34.8566 XYZ= 35.8331 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= 128.5263 YYYY= -393.2359 ZZZZ= -430.1750 XXXY= -156.8085 XXXZ= -647.3473 YYYX= 654.0599 YYYZ= -159.1523 ZZZX= 430.7965 ZZZY= -103.6459 XXYY= -1020.4517 XXZZ= -480.0880 YYZZ= -134.0054 XXYZ= 138.8880 YYXZ= 213.9696 ZZXY= 102.7004 N-N= 1.881663163130D+02 E-N=-1.588157520249D+03 KE= 5.154979323142D+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 16 0.019082252 -0.054211607 -0.000045352 2 6 -0.008918789 0.017315844 0.004610993 3 1 0.015372314 -0.003630725 0.003290074 4 1 -0.006100719 -0.011237304 -0.009850587 5 1 -0.003993803 0.016586301 -0.003041851 6 6 -0.008905399 0.017333632 -0.004587844 7 1 -0.006111096 -0.011230149 0.009852614 8 1 0.015361562 -0.003658586 -0.003308732 9 1 -0.003968387 0.016588315 0.003061354 10 6 -0.001374165 0.019950560 0.000015227 11 1 -0.000747759 -0.009308548 -0.013157046 12 1 -0.000722142 -0.009331011 0.013142225 13 1 -0.008973870 0.014833279 0.000018926 ------------------------------------------------------------------- Cartesian Forces: Max 0.054211607 RMS 0.013366502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016973928 RMS 0.008532067 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.90876938D-02 EMin= 6.34862935D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04471790 RMS(Int)= 0.00469482 Iteration 2 RMS(Cart)= 0.00754444 RMS(Int)= 0.00258318 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00258313 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00258313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01183 0.00000 0.03988 0.03988 3.40360 R2 3.36371 0.01183 0.00000 0.03989 0.03989 3.40360 R3 3.36371 0.01185 0.00000 0.03994 0.03994 3.40365 R4 2.02201 0.01537 0.00000 0.03928 0.03928 2.06128 R5 2.02201 0.01537 0.00000 0.03928 0.03928 2.06129 R6 2.02201 0.01697 0.00000 0.04335 0.04335 2.06536 R7 2.02201 0.01538 0.00000 0.03929 0.03929 2.06129 R8 2.02201 0.01537 0.00000 0.03927 0.03927 2.06128 R9 2.02201 0.01697 0.00000 0.04335 0.04335 2.06536 R10 2.02201 0.01537 0.00000 0.03927 0.03927 2.06128 R11 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R12 2.02201 0.01697 0.00000 0.04337 0.04337 2.06538 A1 1.91063 -0.00359 0.00000 -0.07217 -0.08154 1.82909 A2 1.91063 -0.00360 0.00000 -0.07218 -0.08155 1.82909 A3 1.91063 -0.00359 0.00000 -0.07216 -0.08153 1.82911 A4 1.91063 -0.00712 0.00000 -0.04358 -0.04421 1.86642 A5 1.91063 -0.00714 0.00000 -0.04371 -0.04433 1.86630 A6 1.91063 0.00837 0.00000 0.05437 0.05474 1.96538 A7 1.91063 0.00338 0.00000 0.00358 0.00167 1.91230 A8 1.91063 0.00125 0.00000 0.01462 0.01500 1.92563 A9 1.91063 0.00127 0.00000 0.01471 0.01509 1.92572 A10 1.91063 -0.00714 0.00000 -0.04368 -0.04430 1.86633 A11 1.91063 -0.00713 0.00000 -0.04362 -0.04424 1.86639 A12 1.91063 0.00837 0.00000 0.05440 0.05477 1.96540 A13 1.91063 0.00338 0.00000 0.00358 0.00166 1.91230 A14 1.91063 0.00126 0.00000 0.01466 0.01504 1.92568 A15 1.91063 0.00126 0.00000 0.01466 0.01503 1.92567 A16 1.91063 -0.00713 0.00000 -0.04362 -0.04424 1.86639 A17 1.91063 -0.00713 0.00000 -0.04363 -0.04425 1.86638 A18 1.91063 0.00840 0.00000 0.05454 0.05491 1.96554 A19 1.91063 0.00338 0.00000 0.00360 0.00169 1.91232 A20 1.91063 0.00124 0.00000 0.01455 0.01492 1.92556 A21 1.91063 0.00124 0.00000 0.01456 0.01494 1.92557 D1 1.04526 0.00670 0.00000 0.11295 0.11029 1.15555 D2 3.13965 0.00210 0.00000 0.06389 0.06318 -3.08035 D3 -1.04914 0.00440 0.00000 0.08844 0.08675 -0.96238 D4 3.13965 -0.00210 0.00000 -0.06382 -0.06312 3.07653 D5 -1.04914 -0.00670 0.00000 -0.11289 -0.11023 -1.15936 D6 1.04526 -0.00440 0.00000 -0.08834 -0.08666 0.95860 D7 3.14131 -0.00210 0.00000 -0.06375 -0.06305 3.07826 D8 -1.04748 -0.00670 0.00000 -0.11283 -0.11017 -1.15764 D9 1.04692 -0.00440 0.00000 -0.08828 -0.08659 0.96032 D10 1.04692 0.00670 0.00000 0.11303 0.11037 1.15729 D11 3.14131 0.00211 0.00000 0.06396 0.06326 -3.07861 D12 -1.04748 0.00441 0.00000 0.08851 0.08683 -0.96065 D13 1.04702 0.00670 0.00000 0.11290 0.11024 1.15726 D14 3.14142 0.00210 0.00000 0.06389 0.06318 -3.07859 D15 -1.04737 0.00440 0.00000 0.08840 0.08672 -0.96065 D16 3.14142 -0.00211 0.00000 -0.06388 -0.06318 3.07824 D17 -1.04737 -0.00670 0.00000 -0.11290 -0.11024 -1.15761 D18 1.04702 -0.00440 0.00000 -0.08838 -0.08670 0.96032 Item Value Threshold Converged? Maximum Force 0.016974 0.000450 NO RMS Force 0.008532 0.000300 NO Maximum Displacement 0.220102 0.001800 NO RMS Displacement 0.050062 0.001200 NO Predicted change in Energy=-1.089815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.884954 -1.760798 -1.390475 2 6 0 6.419508 -0.800454 -2.817350 3 1 0 7.510273 -0.805574 -2.813297 4 1 0 6.055051 -1.319976 -3.704527 5 1 0 6.044518 0.225949 -2.797367 6 6 0 6.422142 -0.802266 0.036632 7 1 0 6.057486 -1.321744 0.923756 8 1 0 7.512891 -0.809215 0.031748 9 1 0 6.048825 0.224764 0.017624 10 6 0 4.089214 -1.621508 -1.388751 11 1 0 3.729633 -2.137446 -2.279993 12 1 0 3.731238 -2.138880 -0.497696 13 1 0 3.748177 -0.583129 -1.387619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801105 0.000000 3 H 2.361893 1.090785 0.000000 4 H 2.361799 1.090787 1.782295 0.000000 5 H 2.439666 1.092941 1.792410 1.792466 0.000000 6 C 1.801108 2.853983 3.050596 3.794608 3.038318 7 H 2.361822 3.794559 4.042596 4.628284 4.030171 8 H 2.361866 3.051708 2.845048 4.043010 3.351354 9 H 2.439683 3.037359 3.348364 4.029971 2.814994 10 C 1.801135 2.853996 3.794565 3.052582 3.036530 11 H 2.361888 3.051513 4.043704 2.846950 3.348434 12 H 2.361883 3.794598 4.628263 4.044067 4.028917 13 H 2.439821 3.037658 4.029318 3.351518 2.813393 6 7 8 9 10 6 C 0.000000 7 H 1.090789 0.000000 8 H 1.090783 1.782293 0.000000 9 H 1.092940 1.792439 1.792429 0.000000 10 C 2.854020 3.051499 3.794628 3.037546 0.000000 11 H 3.794610 4.043301 4.628325 4.029607 1.090781 12 H 3.051722 2.845992 4.043417 3.350161 1.090780 13 H 3.037531 3.349763 4.029738 2.814316 1.092950 11 12 13 11 H 0.000000 12 H 1.782299 0.000000 13 H 1.792367 1.792376 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): 5.9952857 5.9951040 3.6442395 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 186.9239034491 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= 4.39D-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= 0.024745 -0.070245 -0.000057 Rot= 1.000000 0.000003 -0.000001 0.000001 Ang= 0.00 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.682307968 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0048 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 16 0.003446422 -0.009721946 -0.000006652 2 6 0.000571132 0.006222376 -0.004553627 3 1 0.000815004 -0.000580267 -0.000748299 4 1 0.000602658 -0.000646975 -0.000871250 5 1 -0.000833404 -0.000906715 0.001859907 6 6 0.000579064 0.006220269 0.004558668 7 1 0.000605708 -0.000652983 0.000869303 8 1 0.000815032 -0.000577409 0.000745692 9 1 -0.000840310 -0.000905047 -0.001858450 10 6 -0.006778562 0.003535043 0.000007659 11 1 -0.000602651 -0.001081697 -0.000133977 12 1 -0.000603192 -0.001082078 0.000133117 13 1 0.002223099 0.000177429 -0.000002090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009721946 RMS 0.002813268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005929767 RMS 0.001890869 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.09D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D-01 1.3541D+00 Trust test= 9.96D-01 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04127 0.07221 Eigenvalues --- 0.07222 0.07222 0.07906 0.07907 0.07979 Eigenvalues --- 0.14285 0.14286 0.15809 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18062 0.25690 0.27758 0.27758 0.37033 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38523 RFO step: Lambda=-1.14284922D-03 EMin= 6.34862771D-03 Quartic linear search produced a step of 0.11180. Iteration 1 RMS(Cart)= 0.03055013 RMS(Int)= 0.00095286 Iteration 2 RMS(Cart)= 0.00123212 RMS(Int)= 0.00059020 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00059020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40360 0.00593 0.00446 0.02095 0.02541 3.42900 R2 3.40360 0.00593 0.00446 0.02094 0.02540 3.42900 R3 3.40365 0.00588 0.00447 0.02076 0.02523 3.42888 R4 2.06128 0.00082 0.00439 0.00002 0.00441 2.06569 R5 2.06129 0.00082 0.00439 0.00002 0.00441 2.06570 R6 2.06536 -0.00054 0.00485 -0.00424 0.00061 2.06597 R7 2.06129 0.00082 0.00439 0.00002 0.00441 2.06570 R8 2.06128 0.00082 0.00439 0.00002 0.00441 2.06569 R9 2.06536 -0.00054 0.00485 -0.00424 0.00061 2.06597 R10 2.06128 0.00082 0.00439 0.00001 0.00440 2.06568 R11 2.06127 0.00082 0.00439 0.00001 0.00440 2.06568 R12 2.06538 -0.00051 0.00485 -0.00417 0.00068 2.06606 A1 1.82909 -0.00109 -0.00912 -0.01851 -0.02981 1.79929 A2 1.82909 -0.00117 -0.00912 -0.01916 -0.03044 1.79864 A3 1.82911 -0.00117 -0.00911 -0.01917 -0.03045 1.79865 A4 1.86642 0.00088 -0.00494 0.00915 0.00414 1.87057 A5 1.86630 0.00088 -0.00496 0.00911 0.00409 1.87039 A6 1.96538 -0.00331 0.00612 -0.02648 -0.02031 1.94507 A7 1.91230 -0.00084 0.00019 -0.00585 -0.00588 1.90642 A8 1.92563 0.00119 0.00168 0.00719 0.00892 1.93455 A9 1.92572 0.00117 0.00169 0.00701 0.00875 1.93447 A10 1.86633 0.00088 -0.00495 0.00908 0.00406 1.87039 A11 1.86639 0.00089 -0.00495 0.00917 0.00416 1.87055 A12 1.96540 -0.00331 0.00612 -0.02648 -0.02031 1.94509 A13 1.91230 -0.00084 0.00019 -0.00585 -0.00588 1.90642 A14 1.92568 0.00118 0.00168 0.00703 0.00876 1.93443 A15 1.92567 0.00119 0.00168 0.00719 0.00892 1.93459 A16 1.86639 0.00090 -0.00495 0.00925 0.00424 1.87062 A17 1.86638 0.00090 -0.00495 0.00927 0.00425 1.87063 A18 1.96554 -0.00334 0.00614 -0.02674 -0.02055 1.94499 A19 1.91232 -0.00083 0.00019 -0.00567 -0.00570 1.90662 A20 1.92556 0.00118 0.00167 0.00703 0.00875 1.93430 A21 1.92557 0.00118 0.00167 0.00703 0.00875 1.93433 D1 1.15555 0.00113 0.01233 0.01735 0.02914 1.18469 D2 -3.08035 0.00104 0.00706 0.01970 0.02645 -3.05389 D3 -0.96238 0.00107 0.00970 0.01840 0.02768 -0.93471 D4 3.07653 -0.00102 -0.00706 -0.01799 -0.02474 3.05180 D5 -1.15936 -0.00111 -0.01232 -0.01564 -0.02742 -1.18679 D6 0.95860 -0.00107 -0.00969 -0.01694 -0.02620 0.93240 D7 3.07826 -0.00103 -0.00705 -0.01908 -0.02582 3.05244 D8 -1.15764 -0.00112 -0.01232 -0.01673 -0.02851 -1.18615 D9 0.96032 -0.00107 -0.00968 -0.01777 -0.02703 0.93329 D10 1.15729 0.00112 0.01234 0.01625 0.02805 1.18534 D11 -3.07861 0.00102 0.00707 0.01860 0.02537 -3.05325 D12 -0.96065 0.00108 0.00971 0.01756 0.02684 -0.93381 D13 1.15726 0.00108 0.01233 0.01608 0.02786 1.18512 D14 -3.07859 0.00101 0.00706 0.01876 0.02551 -3.05308 D15 -0.96065 0.00104 0.00970 0.01743 0.02669 -0.93396 D16 3.07824 -0.00101 -0.00706 -0.01878 -0.02553 3.05271 D17 -1.15761 -0.00108 -0.01232 -0.01610 -0.02788 -1.18549 D18 0.96032 -0.00104 -0.00969 -0.01743 -0.02670 0.93363 Item Value Threshold Converged? Maximum Force 0.005930 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.106499 0.001800 NO RMS Displacement 0.031236 0.001200 NO Predicted change in Energy=-7.117584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.902016 -1.808274 -1.390494 2 6 0 6.416769 -0.803854 -2.811325 3 1 0 7.509801 -0.793839 -2.820495 4 1 0 6.053782 -1.307624 -3.710974 5 1 0 6.018993 0.212470 -2.747423 6 6 0 6.419308 -0.805588 0.030639 7 1 0 6.056635 -1.309675 0.930240 8 1 0 7.512358 -0.796838 0.038731 9 1 0 6.022602 0.211232 -0.032018 10 6 0 4.097188 -1.621329 -1.388779 11 1 0 3.719191 -2.128820 -2.280106 12 1 0 3.720731 -2.130223 -0.497602 13 1 0 3.804534 -0.567916 -1.387710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814549 0.000000 3 H 2.378856 1.093117 0.000000 4 H 2.378720 1.093120 1.782391 0.000000 5 H 2.436872 1.093263 1.800141 1.800091 0.000000 6 C 1.814550 2.841966 3.052586 3.792799 2.985686 7 H 2.378721 3.792738 4.055342 4.641215 3.980395 8 H 2.378842 3.053389 2.859229 4.055692 3.318357 9 H 2.436884 2.985015 3.316253 3.980279 2.715408 10 C 1.814484 2.841189 3.792160 3.052746 2.983633 11 H 2.378841 3.051992 4.054987 2.858682 3.314983 12 H 2.378847 3.792254 4.640992 4.055312 3.978934 13 H 2.436786 2.984312 3.979060 3.317204 2.713236 6 7 8 9 10 6 C 0.000000 7 H 1.093122 0.000000 8 H 1.093115 1.782391 0.000000 9 H 1.093263 1.800071 1.800162 0.000000 10 C 2.841201 3.051952 3.792223 2.984343 0.000000 11 H 3.792245 4.054746 4.641045 3.979378 1.093112 12 H 3.052215 2.858055 4.054874 3.316292 1.093110 13 H 2.984166 3.315880 3.979334 2.713817 1.093310 11 12 13 11 H 0.000000 12 H 1.782505 0.000000 13 H 1.800021 1.800034 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): 5.9433194 5.9400547 3.6766482 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 186.3453874396 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= 4.23D-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= 0.011552 -0.033537 -0.000177 Rot= 1.000000 0.000006 0.000006 -0.000039 Ang= 0.00 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683173032 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000445127 -0.001258380 0.000000381 2 6 0.001420193 0.001703304 -0.003301828 3 1 -0.000855244 -0.000014970 -0.000134436 4 1 0.000398310 0.000415618 0.000641174 5 1 -0.000041782 -0.001303656 0.000861645 6 6 0.001421295 0.001700506 0.003303786 7 1 0.000401559 0.000413323 -0.000641815 8 1 -0.000854801 -0.000010093 0.000134149 9 1 -0.000047522 -0.001301726 -0.000862887 10 6 -0.004014720 -0.000191882 0.000001012 11 1 0.000197903 0.000337361 0.000771622 12 1 0.000196498 0.000338835 -0.000771314 13 1 0.001333183 -0.000828239 -0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014720 RMS 0.001254874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242256 RMS 0.000827565 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.65D-04 DEPred=-7.12D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.4853D-01 4.2120D-01 Trust test= 1.22D+00 RLast= 1.40D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04391 0.07338 Eigenvalues --- 0.07338 0.07339 0.07894 0.07896 0.08124 Eigenvalues --- 0.13689 0.13697 0.14727 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16775 0.23570 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.40451 RFO step: Lambda=-1.08019695D-04 EMin= 6.34828583D-03 Quartic linear search produced a step of 0.27340. Iteration 1 RMS(Cart)= 0.00968015 RMS(Int)= 0.00012310 Iteration 2 RMS(Cart)= 0.00008470 RMS(Int)= 0.00008926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42900 0.00222 0.00695 0.00518 0.01213 3.44113 R2 3.42900 0.00222 0.00694 0.00519 0.01213 3.44113 R3 3.42888 0.00224 0.00690 0.00533 0.01223 3.44111 R4 2.06569 -0.00085 0.00120 -0.00279 -0.00158 2.06411 R5 2.06570 -0.00085 0.00121 -0.00278 -0.00157 2.06413 R6 2.06597 -0.00115 0.00017 -0.00281 -0.00265 2.06332 R7 2.06570 -0.00085 0.00121 -0.00278 -0.00157 2.06413 R8 2.06569 -0.00085 0.00121 -0.00278 -0.00158 2.06411 R9 2.06597 -0.00115 0.00017 -0.00281 -0.00264 2.06333 R10 2.06568 -0.00085 0.00120 -0.00279 -0.00158 2.06410 R11 2.06568 -0.00085 0.00120 -0.00279 -0.00158 2.06410 R12 2.06606 -0.00115 0.00019 -0.00285 -0.00266 2.06339 A1 1.79929 -0.00009 -0.00815 0.00299 -0.00550 1.79379 A2 1.79864 -0.00005 -0.00832 0.00350 -0.00516 1.79349 A3 1.79865 -0.00005 -0.00833 0.00348 -0.00517 1.79348 A4 1.87057 0.00044 0.00113 0.00157 0.00270 1.87326 A5 1.87039 0.00042 0.00112 0.00149 0.00260 1.87299 A6 1.94507 -0.00172 -0.00555 -0.00790 -0.01346 1.93161 A7 1.90642 -0.00010 -0.00161 0.00228 0.00066 1.90708 A8 1.93455 0.00048 0.00244 0.00120 0.00364 1.93819 A9 1.93447 0.00050 0.00239 0.00150 0.00389 1.93836 A10 1.87039 0.00042 0.00111 0.00148 0.00259 1.87298 A11 1.87055 0.00044 0.00114 0.00157 0.00271 1.87325 A12 1.94509 -0.00172 -0.00555 -0.00791 -0.01347 1.93162 A13 1.90642 -0.00010 -0.00161 0.00228 0.00066 1.90708 A14 1.93443 0.00050 0.00239 0.00152 0.00391 1.93834 A15 1.93459 0.00048 0.00244 0.00120 0.00364 1.93823 A16 1.87062 0.00042 0.00116 0.00141 0.00257 1.87319 A17 1.87063 0.00042 0.00116 0.00140 0.00256 1.87319 A18 1.94499 -0.00171 -0.00562 -0.00779 -0.01341 1.93158 A19 1.90662 -0.00010 -0.00156 0.00220 0.00063 1.90725 A20 1.93430 0.00050 0.00239 0.00145 0.00384 1.93815 A21 1.93433 0.00050 0.00239 0.00145 0.00384 1.93816 D1 1.18469 -0.00010 0.00797 -0.00414 0.00376 1.18845 D2 -3.05389 0.00021 0.00723 0.00006 0.00723 -3.04667 D3 -0.93471 0.00006 0.00757 -0.00189 0.00561 -0.92909 D4 3.05180 -0.00020 -0.00676 0.00163 -0.00507 3.04673 D5 -1.18679 0.00011 -0.00750 0.00583 -0.00160 -1.18839 D6 0.93240 -0.00004 -0.00716 0.00389 -0.00321 0.92919 D7 3.05244 -0.00020 -0.00706 0.00037 -0.00662 3.04582 D8 -1.18615 0.00011 -0.00779 0.00457 -0.00316 -1.18931 D9 0.93329 -0.00006 -0.00739 0.00230 -0.00502 0.92827 D10 1.18534 -0.00011 0.00767 -0.00541 0.00219 1.18753 D11 -3.05325 0.00020 0.00693 -0.00122 0.00566 -3.04759 D12 -0.93381 0.00004 0.00734 -0.00348 0.00379 -0.93001 D13 1.18512 -0.00009 0.00762 -0.00471 0.00284 1.18796 D14 -3.05308 0.00021 0.00697 -0.00073 0.00618 -3.04690 D15 -0.93396 0.00006 0.00730 -0.00273 0.00450 -0.92946 D16 3.05271 -0.00021 -0.00698 0.00068 -0.00623 3.04648 D17 -1.18549 0.00009 -0.00762 0.00466 -0.00289 -1.18838 D18 0.93363 -0.00006 -0.00730 0.00266 -0.00457 0.92906 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.032271 0.001800 NO RMS Displacement 0.009691 0.001200 NO Predicted change in Energy=-9.961892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.905692 -1.818791 -1.390481 2 6 0 6.418322 -0.804423 -2.813221 3 1 0 7.510432 -0.789649 -2.825620 4 1 0 6.054317 -1.301752 -3.715029 5 1 0 6.013328 0.206285 -2.731908 6 6 0 6.420776 -0.806090 0.032562 7 1 0 6.057566 -1.304028 0.934356 8 1 0 7.512910 -0.792067 0.043608 9 1 0 6.016331 0.204959 -0.047284 10 6 0 4.095245 -1.623449 -1.388800 11 1 0 3.712940 -2.126735 -2.279646 12 1 0 3.714439 -2.128147 -0.498112 13 1 0 3.821611 -0.566391 -1.387741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.820967 0.000000 3 H 2.386200 1.092280 0.000000 4 H 2.385989 1.092288 1.781451 0.000000 5 H 2.431450 1.091863 1.800553 1.800662 0.000000 6 C 1.820969 2.845785 3.058893 3.797949 2.972072 7 H 2.385983 3.797906 4.063598 4.649387 3.965413 8 H 2.386194 3.059371 2.869231 4.063819 3.308919 9 H 2.431457 2.971676 3.307678 3.965347 2.684626 10 C 1.820956 2.845430 3.797786 3.058234 2.971685 11 H 2.386128 3.058154 4.062861 2.867572 3.307463 12 H 2.386129 3.797757 4.649563 4.062821 3.965389 13 H 2.431441 2.971795 3.965444 3.307870 2.684667 6 7 8 9 10 6 C 0.000000 7 H 1.092290 0.000000 8 H 1.092279 1.781450 0.000000 9 H 1.091866 1.800656 1.800575 0.000000 10 C 2.845425 3.057742 3.797818 2.972088 0.000000 11 H 3.797735 4.062503 4.649583 3.965582 1.092273 12 H 3.058383 2.867294 4.062874 3.308373 1.092272 13 H 2.971595 3.306923 3.965523 2.684883 1.091901 11 12 13 11 H 0.000000 12 H 1.781536 0.000000 13 H 1.800549 1.800558 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): 5.9146700 5.9131661 3.6700024 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 186.0175928024 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= 4.28D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002505 -0.008131 -0.000158 Rot= 1.000000 0.000006 0.000006 -0.000024 Ang= 0.00 deg. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683283441 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000154719 -0.000387779 0.000001002 2 6 0.000478052 0.000360108 -0.001016739 3 1 -0.000410792 -0.000001804 0.000184554 4 1 -0.000010449 0.000148448 0.000425381 5 1 0.000077112 -0.000325908 0.000075741 6 6 0.000476551 0.000359744 0.001017585 7 1 -0.000008772 0.000148261 -0.000425151 8 1 -0.000411157 0.000001661 -0.000184790 9 1 0.000075847 -0.000326185 -0.000076067 10 6 -0.001203756 -0.000177708 -0.000001152 11 1 0.000291923 0.000244886 0.000245001 12 1 0.000291343 0.000245651 -0.000244846 13 1 0.000199380 -0.000289375 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203756 RMS 0.000392902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416268 RMS 0.000211047 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= -1.10D-04 DEPred=-9.96D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4853D-01 1.2133D-01 Trust test= 1.11D+00 RLast= 4.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04406 0.07423 Eigenvalues --- 0.07423 0.07424 0.07881 0.07882 0.07970 Eigenvalues --- 0.13396 0.13594 0.13597 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18172 0.22642 0.27758 0.27758 0.37089 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.77570110D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16399 -0.16399 Iteration 1 RMS(Cart)= 0.00107700 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44113 0.00040 0.00199 0.00058 0.00257 3.44370 R2 3.44113 0.00040 0.00199 0.00059 0.00258 3.44371 R3 3.44111 0.00041 0.00201 0.00063 0.00263 3.44374 R4 2.06411 -0.00041 -0.00026 -0.00093 -0.00119 2.06292 R5 2.06413 -0.00042 -0.00026 -0.00094 -0.00120 2.06293 R6 2.06332 -0.00032 -0.00043 -0.00057 -0.00100 2.06232 R7 2.06413 -0.00042 -0.00026 -0.00094 -0.00120 2.06293 R8 2.06411 -0.00041 -0.00026 -0.00093 -0.00119 2.06292 R9 2.06333 -0.00032 -0.00043 -0.00057 -0.00100 2.06233 R10 2.06410 -0.00041 -0.00026 -0.00093 -0.00119 2.06291 R11 2.06410 -0.00041 -0.00026 -0.00093 -0.00119 2.06291 R12 2.06339 -0.00033 -0.00044 -0.00060 -0.00103 2.06236 A1 1.79379 0.00001 -0.00090 0.00038 -0.00053 1.79326 A2 1.79349 0.00001 -0.00085 0.00034 -0.00052 1.79297 A3 1.79348 0.00002 -0.00085 0.00034 -0.00051 1.79297 A4 1.87326 -0.00015 0.00044 -0.00133 -0.00089 1.87237 A5 1.87299 -0.00013 0.00043 -0.00118 -0.00076 1.87223 A6 1.93161 -0.00014 -0.00221 0.00027 -0.00194 1.92968 A7 1.90708 0.00022 0.00011 0.00197 0.00207 1.90916 A8 1.93819 0.00010 0.00060 0.00010 0.00069 1.93889 A9 1.93836 0.00010 0.00064 0.00011 0.00075 1.93911 A10 1.87298 -0.00013 0.00042 -0.00118 -0.00075 1.87223 A11 1.87325 -0.00015 0.00044 -0.00133 -0.00089 1.87237 A12 1.93162 -0.00014 -0.00221 0.00027 -0.00194 1.92968 A13 1.90708 0.00022 0.00011 0.00197 0.00207 1.90915 A14 1.93834 0.00010 0.00064 0.00012 0.00076 1.93910 A15 1.93823 0.00009 0.00060 0.00009 0.00068 1.93891 A16 1.87319 -0.00016 0.00042 -0.00137 -0.00095 1.87224 A17 1.87319 -0.00016 0.00042 -0.00137 -0.00095 1.87224 A18 1.93158 -0.00014 -0.00220 0.00028 -0.00192 1.92966 A19 1.90725 0.00022 0.00010 0.00197 0.00207 1.90932 A20 1.93815 0.00011 0.00063 0.00020 0.00083 1.93898 A21 1.93816 0.00011 0.00063 0.00020 0.00083 1.93899 D1 1.18845 -0.00007 0.00062 -0.00062 0.00000 1.18844 D2 -3.04667 0.00004 0.00118 0.00039 0.00157 -3.04510 D3 -0.92909 -0.00001 0.00092 -0.00006 0.00086 -0.92823 D4 3.04673 -0.00004 -0.00083 -0.00004 -0.00087 3.04586 D5 -1.18839 0.00007 -0.00026 0.00097 0.00071 -1.18768 D6 0.92919 0.00002 -0.00053 0.00052 0.00000 0.92919 D7 3.04582 -0.00004 -0.00109 -0.00008 -0.00117 3.04465 D8 -1.18931 0.00007 -0.00052 0.00093 0.00041 -1.18890 D9 0.92827 0.00001 -0.00082 0.00035 -0.00047 0.92780 D10 1.18753 -0.00007 0.00036 -0.00066 -0.00030 1.18724 D11 -3.04759 0.00005 0.00093 0.00035 0.00128 -3.04632 D12 -0.93001 -0.00002 0.00062 -0.00022 0.00040 -0.92962 D13 1.18796 -0.00006 0.00047 -0.00074 -0.00028 1.18769 D14 -3.04690 0.00004 0.00101 0.00016 0.00117 -3.04573 D15 -0.92946 -0.00001 0.00074 -0.00029 0.00044 -0.92901 D16 3.04648 -0.00004 -0.00102 -0.00013 -0.00115 3.04533 D17 -1.18838 0.00006 -0.00047 0.00076 0.00029 -1.18809 D18 0.92906 0.00001 -0.00075 0.00031 -0.00043 0.92863 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000211 0.000300 YES Maximum Displacement 0.003233 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-5.440433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.906101 -1.819995 -1.390464 2 6 0 6.418738 -0.804261 -2.813971 3 1 0 7.510228 -0.789438 -2.825413 4 1 0 6.053620 -1.301060 -3.714854 5 1 0 6.013147 0.205441 -2.730264 6 6 0 6.421143 -0.805888 0.033339 7 1 0 6.057150 -1.303486 0.934238 8 1 0 7.512653 -0.791468 0.043225 9 1 0 6.015771 0.204037 -0.048747 10 6 0 4.094351 -1.623746 -1.388821 11 1 0 3.713109 -2.126229 -2.279805 12 1 0 3.714576 -2.127604 -0.497989 13 1 0 3.823322 -0.566582 -1.387790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822329 0.000000 3 H 2.386283 1.091651 0.000000 4 H 2.386178 1.091655 1.781732 0.000000 5 H 2.430826 1.091334 1.800025 1.800167 0.000000 6 C 1.822332 2.847311 3.059221 3.798581 2.970984 7 H 2.386176 3.798557 4.063330 4.649094 3.963252 8 H 2.386282 3.059474 2.868639 4.063449 3.306749 9 H 2.430831 2.970776 3.306096 3.963218 2.681518 10 C 1.822348 2.846995 3.798431 3.058315 2.971055 11 H 2.386193 3.058326 4.062364 2.866751 3.306020 12 H 2.386193 3.798355 4.649146 4.062330 3.963531 13 H 2.430847 2.970971 3.963546 3.305891 2.682086 6 7 8 9 10 6 C 0.000000 7 H 1.091656 0.000000 8 H 1.091650 1.781728 0.000000 9 H 1.091336 1.800166 1.800040 0.000000 10 C 2.846997 3.058063 3.798451 2.971270 0.000000 11 H 3.798339 4.062204 4.649149 3.963585 1.091643 12 H 3.058552 2.866721 4.062457 3.306639 1.091643 13 H 2.970782 3.305272 3.963526 2.682112 1.091354 11 12 13 11 H 0.000000 12 H 1.781817 0.000000 13 H 1.800093 1.800100 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): 5.9093854 5.9080410 3.6677509 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 185.9622870580 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= 0.000212 -0.000802 -0.000100 Rot= 1.000000 0.000003 0.000004 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683289582 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -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 16 0.000031354 -0.000072364 0.000000932 2 6 0.000107484 0.000004363 -0.000174957 3 1 -0.000030522 0.000005446 0.000055248 4 1 -0.000041225 0.000007152 0.000052673 5 1 0.000007951 0.000013453 -0.000014408 6 6 0.000105693 0.000004299 0.000175530 7 1 -0.000040258 0.000007154 -0.000052551 8 1 -0.000030621 0.000007338 -0.000055749 9 1 0.000007205 0.000013623 0.000014286 10 6 -0.000202713 -0.000084549 -0.000000856 11 1 0.000050294 0.000042921 -0.000003604 12 1 0.000049866 0.000043514 0.000003758 13 1 -0.000014509 0.000007650 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202713 RMS 0.000065174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109600 RMS 0.000039785 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= -6.14D-06 DEPred=-5.44D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-03 DXNew= 8.4853D-01 2.6152D-02 Trust test= 1.13D+00 RLast= 8.72D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04551 0.07442 Eigenvalues --- 0.07443 0.07444 0.07552 0.07890 0.07890 Eigenvalues --- 0.12512 0.13586 0.13587 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.18230 0.21350 0.27757 0.27758 0.36757 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.16403639D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24297 -0.27596 0.03299 Iteration 1 RMS(Cart)= 0.00060994 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44370 0.00010 0.00023 0.00034 0.00057 3.44427 R2 3.44371 0.00010 0.00023 0.00034 0.00057 3.44428 R3 3.44374 0.00011 0.00024 0.00039 0.00062 3.44436 R4 2.06292 -0.00003 -0.00024 0.00009 -0.00014 2.06278 R5 2.06293 -0.00003 -0.00024 0.00009 -0.00015 2.06278 R6 2.06232 0.00001 -0.00016 0.00014 -0.00001 2.06231 R7 2.06293 -0.00003 -0.00024 0.00009 -0.00015 2.06278 R8 2.06292 -0.00003 -0.00024 0.00009 -0.00014 2.06278 R9 2.06233 0.00001 -0.00016 0.00014 -0.00001 2.06231 R10 2.06291 -0.00003 -0.00024 0.00009 -0.00015 2.06276 R11 2.06291 -0.00003 -0.00024 0.00009 -0.00015 2.06276 R12 2.06236 0.00001 -0.00016 0.00014 -0.00003 2.06233 A1 1.79326 0.00002 0.00005 0.00039 0.00044 1.79370 A2 1.79297 0.00002 0.00004 0.00044 0.00048 1.79345 A3 1.79297 0.00002 0.00005 0.00044 0.00049 1.79346 A4 1.87237 -0.00005 -0.00031 -0.00004 -0.00034 1.87203 A5 1.87223 -0.00005 -0.00027 -0.00009 -0.00036 1.87187 A6 1.92968 0.00004 -0.00003 0.00009 0.00006 1.92974 A7 1.90916 0.00007 0.00048 0.00020 0.00068 1.90984 A8 1.93889 0.00000 0.00005 -0.00008 -0.00003 1.93886 A9 1.93911 0.00000 0.00005 -0.00008 -0.00003 1.93908 A10 1.87223 -0.00005 -0.00027 -0.00009 -0.00036 1.87187 A11 1.87237 -0.00005 -0.00031 -0.00004 -0.00035 1.87202 A12 1.92968 0.00004 -0.00003 0.00009 0.00006 1.92974 A13 1.90915 0.00007 0.00048 0.00020 0.00068 1.90984 A14 1.93910 0.00000 0.00006 -0.00008 -0.00002 1.93908 A15 1.93891 0.00000 0.00005 -0.00008 -0.00003 1.93887 A16 1.87224 -0.00005 -0.00032 -0.00006 -0.00037 1.87187 A17 1.87224 -0.00005 -0.00032 -0.00005 -0.00037 1.87187 A18 1.92966 0.00003 -0.00002 0.00006 0.00004 1.92970 A19 1.90932 0.00007 0.00048 0.00019 0.00067 1.90999 A20 1.93898 0.00000 0.00008 -0.00007 0.00001 1.93898 A21 1.93899 0.00000 0.00007 -0.00007 0.00000 1.93899 D1 1.18844 -0.00003 -0.00012 -0.00031 -0.00044 1.18801 D2 -3.04510 -0.00001 0.00014 -0.00014 0.00000 -3.04510 D3 -0.92823 -0.00002 0.00002 -0.00025 -0.00022 -0.92846 D4 3.04586 0.00001 -0.00004 0.00041 0.00036 3.04623 D5 -1.18768 0.00003 0.00022 0.00057 0.00080 -1.18688 D6 0.92919 0.00002 0.00011 0.00047 0.00058 0.92976 D7 3.04465 0.00001 -0.00006 0.00032 0.00026 3.04491 D8 -1.18890 0.00003 0.00020 0.00049 0.00070 -1.18820 D9 0.92780 0.00002 0.00005 0.00042 0.00047 0.92828 D10 1.18724 -0.00003 -0.00015 -0.00039 -0.00054 1.18670 D11 -3.04632 -0.00001 0.00012 -0.00022 -0.00010 -3.04642 D12 -0.92962 -0.00002 -0.00003 -0.00029 -0.00032 -0.92994 D13 1.18769 -0.00003 -0.00016 -0.00040 -0.00056 1.18713 D14 -3.04573 -0.00001 0.00008 -0.00023 -0.00015 -3.04588 D15 -0.92901 -0.00002 -0.00004 -0.00031 -0.00035 -0.92937 D16 3.04533 0.00001 -0.00007 0.00028 0.00021 3.04553 D17 -1.18809 0.00003 0.00017 0.00045 0.00061 -1.18748 D18 0.92863 0.00002 0.00005 0.00036 0.00041 0.92904 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-3.097942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.905907 -1.819462 -1.390452 2 6 0 6.419019 -0.804110 -2.814446 3 1 0 7.510444 -0.789694 -2.825418 4 1 0 6.053438 -1.301155 -3.714909 5 1 0 6.013797 0.205761 -2.731083 6 6 0 6.421395 -0.805719 0.033833 7 1 0 6.057150 -1.303688 0.934328 8 1 0 7.512837 -0.791485 0.043114 9 1 0 6.016184 0.204300 -0.047805 10 6 0 4.093749 -1.623908 -1.388836 11 1 0 3.713145 -2.126463 -2.279955 12 1 0 3.714589 -2.127775 -0.497843 13 1 0 3.822255 -0.566878 -1.387845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822630 0.000000 3 H 2.386228 1.091575 0.000000 4 H 2.386107 1.091576 1.782036 0.000000 5 H 2.431143 1.091327 1.799940 1.800079 0.000000 6 C 1.822633 2.848280 3.059673 3.799199 2.972203 7 H 2.386106 3.799189 4.063489 4.649240 3.964285 8 H 2.386226 3.059779 2.868533 4.063539 3.307233 9 H 2.431147 2.972115 3.306958 3.964270 2.683280 10 C 1.822679 2.848036 3.799142 3.058621 2.972524 11 H 2.386141 3.058767 4.062507 2.866566 3.306930 12 H 2.386144 3.799037 4.649363 4.062392 3.964733 13 H 2.431167 2.972314 3.964719 3.306443 2.684048 6 7 8 9 10 6 C 0.000000 7 H 1.091576 0.000000 8 H 1.091575 1.782032 0.000000 9 H 1.091329 1.800081 1.799951 0.000000 10 C 2.848044 3.058525 3.799154 2.972620 0.000000 11 H 3.799026 4.062381 4.649353 3.964713 1.091565 12 H 3.058971 2.866675 4.062634 3.307332 1.091565 13 H 2.972160 3.306075 3.964655 2.683980 1.091340 11 12 13 11 H 0.000000 12 H 1.782114 0.000000 13 H 1.800020 1.800026 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): 5.9074503 5.9064069 3.6655711 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 185.9357838747 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= 4.31D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000162 0.000376 -0.000060 Rot= 1.000000 0.000002 0.000003 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683289937 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017452 -0.000040758 0.000000597 2 6 -0.000001644 0.000005706 -0.000001884 3 1 0.000011164 -0.000008594 0.000012106 4 1 -0.000012902 -0.000011360 -0.000002513 5 1 0.000000455 0.000017109 -0.000005680 6 6 -0.000002847 0.000005814 0.000002295 7 1 -0.000012484 -0.000011108 0.000002598 8 1 0.000011025 -0.000007352 -0.000012298 9 1 -0.000000118 0.000017429 0.000005537 10 6 -0.000010636 0.000011643 -0.000000574 11 1 0.000005634 0.000000523 -0.000013956 12 1 0.000005379 0.000001114 0.000014091 13 1 -0.000010479 0.000019834 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040758 RMS 0.000011524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018189 RMS 0.000009941 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= -3.54D-07 DEPred=-3.10D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00633 0.00635 0.00635 0.04509 0.07440 Eigenvalues --- 0.07445 0.07446 0.07512 0.07892 0.07893 Eigenvalues --- 0.11785 0.13595 0.13598 0.15923 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.21710 0.27754 0.27758 0.37095 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.40308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.10971454D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04335 -0.02085 -0.03077 0.00828 Iteration 1 RMS(Cart)= 0.00009384 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44427 0.00000 -0.00002 0.00007 0.00005 3.44432 R2 3.44428 0.00000 -0.00002 0.00007 0.00005 3.44432 R3 3.44436 0.00001 -0.00001 0.00008 0.00006 3.44442 R4 2.06278 0.00001 -0.00002 0.00004 0.00002 2.06279 R5 2.06278 0.00001 -0.00002 0.00004 0.00002 2.06280 R6 2.06231 0.00002 0.00000 0.00004 0.00004 2.06235 R7 2.06278 0.00001 -0.00002 0.00004 0.00002 2.06280 R8 2.06278 0.00001 -0.00002 0.00004 0.00002 2.06279 R9 2.06231 0.00002 0.00000 0.00004 0.00004 2.06235 R10 2.06276 0.00001 -0.00002 0.00004 0.00002 2.06278 R11 2.06276 0.00001 -0.00002 0.00004 0.00002 2.06278 R12 2.06233 0.00002 0.00000 0.00004 0.00004 2.06237 A1 1.79370 0.00000 0.00005 -0.00006 -0.00001 1.79369 A2 1.79345 0.00000 0.00005 -0.00007 -0.00002 1.79343 A3 1.79346 0.00000 0.00005 -0.00007 -0.00002 1.79344 A4 1.87203 -0.00002 -0.00006 -0.00006 -0.00012 1.87191 A5 1.87187 -0.00002 -0.00005 -0.00005 -0.00011 1.87177 A6 1.92974 0.00002 0.00007 0.00002 0.00009 1.92983 A7 1.90984 0.00001 0.00007 0.00004 0.00011 1.90995 A8 1.93886 0.00000 -0.00002 0.00003 0.00001 1.93887 A9 1.93908 0.00000 -0.00002 0.00002 0.00001 1.93909 A10 1.87187 -0.00002 -0.00005 -0.00005 -0.00011 1.87176 A11 1.87202 -0.00002 -0.00006 -0.00006 -0.00012 1.87190 A12 1.92974 0.00002 0.00007 0.00002 0.00009 1.92983 A13 1.90984 0.00001 0.00007 0.00004 0.00011 1.90994 A14 1.93908 0.00000 -0.00002 0.00003 0.00001 1.93909 A15 1.93887 0.00000 -0.00002 0.00003 0.00001 1.93888 A16 1.87187 -0.00002 -0.00006 -0.00006 -0.00012 1.87175 A17 1.87187 -0.00002 -0.00006 -0.00006 -0.00012 1.87175 A18 1.92970 0.00002 0.00007 0.00002 0.00009 1.92979 A19 1.90999 0.00001 0.00007 0.00004 0.00011 1.91010 A20 1.93898 0.00000 -0.00001 0.00003 0.00002 1.93900 A21 1.93899 0.00000 -0.00001 0.00003 0.00002 1.93901 D1 1.18801 0.00000 -0.00005 0.00016 0.00011 1.18812 D2 -3.04510 0.00000 -0.00002 0.00014 0.00012 -3.04498 D3 -0.92846 0.00000 -0.00004 0.00015 0.00011 -0.92834 D4 3.04623 0.00000 0.00004 0.00004 0.00008 3.04630 D5 -1.18688 0.00000 0.00006 0.00002 0.00009 -1.18679 D6 0.92976 0.00000 0.00005 0.00003 0.00008 0.92985 D7 3.04491 0.00000 0.00004 -0.00003 0.00001 3.04493 D8 -1.18820 0.00000 0.00007 -0.00004 0.00002 -1.18818 D9 0.92828 0.00000 0.00005 -0.00004 0.00001 0.92829 D10 1.18670 0.00000 -0.00005 0.00009 0.00005 1.18674 D11 -3.04642 0.00000 -0.00002 0.00008 0.00006 -3.04636 D12 -0.92994 0.00000 -0.00004 0.00008 0.00005 -0.92989 D13 1.18713 0.00000 -0.00005 0.00009 0.00003 1.18716 D14 -3.04588 0.00000 -0.00003 0.00007 0.00004 -3.04584 D15 -0.92937 0.00000 -0.00004 0.00008 0.00004 -0.92933 D16 3.04553 0.00000 0.00003 -0.00002 0.00001 3.04554 D17 -1.18748 0.00000 0.00006 -0.00004 0.00002 -1.18746 D18 0.92904 0.00000 0.00005 -0.00003 0.00002 0.92905 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.310349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8227 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7714 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7573 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7576 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2592 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2504 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5661 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4259 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0884 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.1012 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2501 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2588 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5661 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4255 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.1012 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0893 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2502 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2504 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5639 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4345 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0956 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0962 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.0679 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4712 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.1966 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.5359 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.0031 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.2714 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4607 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.0791 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.1862 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 67.9929 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.5469 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2816 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.0176 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.516 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.2488 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.4962 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.0374 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.2299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 5.905907 -1.819462 -1.390452 2 6 0 6.419019 -0.804110 -2.814446 3 1 0 7.510444 -0.789694 -2.825418 4 1 0 6.053438 -1.301155 -3.714909 5 1 0 6.013797 0.205761 -2.731083 6 6 0 6.421395 -0.805719 0.033833 7 1 0 6.057150 -1.303688 0.934328 8 1 0 7.512837 -0.791485 0.043114 9 1 0 6.016184 0.204300 -0.047805 10 6 0 4.093749 -1.623908 -1.388836 11 1 0 3.713145 -2.126463 -2.279955 12 1 0 3.714589 -2.127775 -0.497843 13 1 0 3.822255 -0.566878 -1.387845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822630 0.000000 3 H 2.386228 1.091575 0.000000 4 H 2.386107 1.091576 1.782036 0.000000 5 H 2.431143 1.091327 1.799940 1.800079 0.000000 6 C 1.822633 2.848280 3.059673 3.799199 2.972203 7 H 2.386106 3.799189 4.063489 4.649240 3.964285 8 H 2.386226 3.059779 2.868533 4.063539 3.307233 9 H 2.431147 2.972115 3.306958 3.964270 2.683280 10 C 1.822679 2.848036 3.799142 3.058621 2.972524 11 H 2.386141 3.058767 4.062507 2.866566 3.306930 12 H 2.386144 3.799037 4.649363 4.062392 3.964733 13 H 2.431167 2.972314 3.964719 3.306443 2.684048 6 7 8 9 10 6 C 0.000000 7 H 1.091576 0.000000 8 H 1.091575 1.782032 0.000000 9 H 1.091329 1.800081 1.799951 0.000000 10 C 2.848044 3.058525 3.799154 2.972620 0.000000 11 H 3.799026 4.062381 4.649353 3.964713 1.091565 12 H 3.058971 2.866675 4.062634 3.307332 1.091565 13 H 2.972160 3.306075 3.964655 2.683980 1.091340 11 12 13 11 H 0.000000 12 H 1.782114 0.000000 13 H 1.800020 1.800026 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): 5.9074503 5.9064069 3.6655711 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16707 -10.41826 -10.41826 -10.41825 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18208 -1.06905 -0.92094 Alpha occ. eigenvalues -- -0.92093 -0.81207 -0.66852 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51507 Alpha virt. eigenvalues -- -0.17622 -0.17620 -0.13430 -0.09935 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05747 -0.02778 -0.02773 -0.00498 Alpha virt. eigenvalues -- -0.00488 0.01357 0.16092 0.17618 0.17619 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25260 0.37266 0.39646 Alpha virt. eigenvalues -- 0.39649 0.45539 0.48792 0.48797 0.56395 Alpha virt. eigenvalues -- 0.58584 0.59309 0.59318 0.65040 0.65040 Alpha virt. eigenvalues -- 0.65525 0.66939 0.71067 0.71070 0.71728 Alpha virt. eigenvalues -- 0.71731 0.71845 0.80390 0.80390 1.09276 Alpha virt. eigenvalues -- 1.10782 1.10795 1.21618 1.24088 1.24089 Alpha virt. eigenvalues -- 1.31735 1.31736 1.39914 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81893 1.82560 1.82576 1.84395 1.84398 Alpha virt. eigenvalues -- 1.87314 1.87318 1.89738 1.91315 1.91315 Alpha virt. eigenvalues -- 2.14995 2.14998 2.15218 2.15339 2.16387 Alpha virt. eigenvalues -- 2.16391 2.38465 2.42233 2.42237 2.59530 Alpha virt. eigenvalues -- 2.59532 2.62138 2.63306 2.63886 2.63891 Alpha virt. eigenvalues -- 2.93737 2.99017 2.99018 3.18703 3.20252 Alpha virt. eigenvalues -- 3.20252 3.21849 3.22615 3.22619 3.70237 Alpha virt. eigenvalues -- 4.20635 4.23990 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971595 0.250612 -0.030584 -0.030591 -0.032210 0.250613 2 C 0.250612 5.162816 0.381894 0.381894 0.376169 -0.030094 3 H -0.030584 0.381894 0.462070 -0.014800 -0.018459 -0.000568 4 H -0.030591 0.381894 -0.014800 0.462086 -0.018444 0.002098 5 H -0.032210 0.376169 -0.018459 -0.018444 0.492218 -0.004100 6 C 0.250613 -0.030094 -0.000568 0.002098 -0.004100 5.162815 7 H -0.030591 0.002098 0.000001 -0.000052 0.000005 0.381894 8 H -0.030585 -0.000568 0.001489 0.000001 -0.000283 0.381894 9 H -0.032209 -0.004101 -0.000283 0.000005 0.004022 0.376169 10 C 0.250613 -0.030113 0.002098 -0.000575 -0.004094 -0.030112 11 H -0.030592 -0.000572 0.000001 0.001496 -0.000283 0.002098 12 H -0.030593 0.002098 -0.000052 0.000001 0.000005 -0.000571 13 H -0.032212 -0.004095 0.000005 -0.000283 0.004015 -0.004096 7 8 9 10 11 12 1 S -0.030591 -0.030585 -0.032209 0.250613 -0.030592 -0.030593 2 C 0.002098 -0.000568 -0.004101 -0.030113 -0.000572 0.002098 3 H 0.000001 0.001489 -0.000283 0.002098 0.000001 -0.000052 4 H -0.000052 0.000001 0.000005 -0.000575 0.001496 0.000001 5 H 0.000005 -0.000283 0.004022 -0.004094 -0.000283 0.000005 6 C 0.381894 0.381894 0.376169 -0.030112 0.002098 -0.000571 7 H 0.462089 -0.014801 -0.018444 -0.000575 0.000001 0.001495 8 H -0.014801 0.462067 -0.018458 0.002098 -0.000052 0.000001 9 H -0.018444 -0.018458 0.492217 -0.004094 0.000005 -0.000282 10 C -0.000575 0.002098 -0.004094 5.162808 0.381896 0.381897 11 H 0.000001 -0.000052 0.000005 0.381896 0.462085 -0.014794 12 H 0.001495 0.000001 -0.000282 0.381897 -0.014794 0.462079 13 H -0.000283 0.000005 0.004016 0.376170 -0.018451 -0.018451 13 1 S -0.032212 2 C -0.004095 3 H 0.000005 4 H -0.000283 5 H 0.004015 6 C -0.004096 7 H -0.000283 8 H 0.000005 9 H 0.004016 10 C 0.376170 11 H -0.018451 12 H -0.018451 13 H 0.492215 Mulliken charges: 1 1 S 0.556734 2 C -0.488041 3 H 0.217190 4 H 0.217165 5 H 0.201438 6 C -0.488039 7 H 0.217163 8 H 0.217193 9 H 0.201438 10 C -0.488018 11 H 0.217163 12 H 0.217168 13 H 0.201445 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556734 2 C 0.147753 6 C 0.147755 10 C 0.147759 Electronic spatial extent (au): = 5902.2705 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 27.2158 Y= -5.4690 Z= -6.6758 Tot= 28.5513 Quadrupole moment (field-independent basis, Debye-Ang): XX= 130.4452 YY= -23.7287 ZZ= -13.6073 XY= -28.4999 XZ= -37.8242 YZ= 7.5951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 99.4088 YY= -54.7651 ZZ= -44.6437 XY= -28.4999 XZ= -37.8242 YZ= 7.5951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 463.0374 YYY= 116.4693 ZZZ= 82.5325 XYY= -145.4087 XXY= -116.3136 XXZ= -181.2660 XZZ= -75.5320 YZZ= 20.1087 YYZ= 33.0052 XYZ= 39.5708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= 36.7385 YYYY= -424.1966 ZZZZ= -441.6103 XXXY= -233.9436 XXXZ= -643.1833 YYYX= 667.5600 YYYZ= -161.8946 ZZZX= 461.0808 ZZZY= -113.1504 XXYY= -975.6522 XXZZ= -529.4964 YYZZ= -137.4430 XXYZ= 161.4023 YYXZ= 202.2422 ZZXY= 114.2482 N-N= 1.859357838747D+02 E-N=-1.583496023745D+03 KE= 5.151296080153D+02 1\1\GINC-CX1-30-8-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\15-O ct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[S(CH3)3]+ optimisation\\1,1\S,5.9059066359,-1.8194616402,-1.3904524104\C,6.4190 190046,-0.8041097973,-2.8144456264\H,7.5104436076,-0.7896943403,-2.825 4177178\H,6.0534379074,-1.3011552667,-3.71490909\H,6.0137968198,0.2057 613952,-2.7310827618\C,6.421394589,-0.8057194917,0.0338329082\H,6.0571 502048,-1.3036883892,0.9343283717\H,7.5128372199,-0.7914853036,0.04311 41822\H,6.0161843344,0.2042998032,-0.0478045094\C,4.0937492254,-1.6239 082123,-1.3888362719\H,3.7131446072,-2.1264631586,-2.279955398\H,3.714 5889154,-2.1277748714,-0.4978426894\H,3.8222554085,-0.5668781073,-1.38 78449371\\Version=ES64L-G09RevD.01\HF=-517.6832899\RMSD=4.746e-09\RMSF =1.152e-05\Dipole=-0.1260379,0.3581878,0.0003091\Quadrupole=73.9080034 ,-40.7164993,-33.191504,-21.1889971,-28.1213324,5.6467722\PG=C01 [X(C3 H9S1)]\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 3 minutes 50.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 09:01:17 2013.