Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-26331.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 26332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 1-Jul-2005 ****************************************** -------------------------- # mp2/6-31+G* freq=noraman -------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- Bachrach JCP, 1996, 100, 3535 ----------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 1 0. 0. 0. 16 0. 0. 1.33341 16 2.46205 0. 1.16636 16 -2.46205 0. 1.16636 1 2.60695 1.3329 1.28047 1 -2.60695 -1.3329 1.28047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.333407 3 16 0 2.462051 0.000000 1.166361 4 16 0 -2.462051 0.000000 1.166361 5 1 0 2.606946 1.332902 1.280471 6 1 0 -2.606946 -1.332902 1.280471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 S 1.333407 0.000000 3 S 2.724352 2.467711 0.000000 4 S 2.724352 2.467711 4.924102 0.000000 5 H 3.195685 2.928412 1.345601 5.242555 0.000000 6 H 3.195685 2.928412 5.242555 1.345601 5.855867 6 6 H 0.000000 Stoichiometry H3S3(1-) Framework group C2[C2(HS),X(H2S2)] Deg. of freedom 6 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.200373 2 16 0 0.000000 0.000000 0.133034 3 16 0 0.000000 2.462051 -0.034012 4 16 0 0.000000 -2.462051 -0.034012 5 1 0 -1.332902 2.606946 0.080098 6 1 0 1.332902 -2.606946 0.080098 --------------------------------------------------------------------- Rotational constants (GHZ): 91.0273290 1.2524073 1.2481895 Standard basis: 6-31+G(d) (6D, 7F) There are 40 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 75 basis functions, 180 primitive gaussians, 75 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 171.8890525933 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 75 RedAO= T NBF= 40 35 NBsUse= 75 1.00D-06 NBFU= 40 35 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 5139932. SCF Done: E(RHF) = -1194.28315335 A.U. after 13 cycles Convg = 0.3511D-08 -V/T = 2.0005 S**2 = 0.0000 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 16 75 NBasis= 75 NAE= 26 NBE= 26 NFC= 15 NFV= 0 NROrb= 60 NOA= 11 NOB= 11 NVA= 49 NVB= 49 **** Warning!!: The largest alpha MO coefficient is 0.16672424D+02 Disk-based method using ON**2 memory for 11 occupieds at a time. Permanent disk used for amplitudes= 2005276 words. Estimated scratch disk usage= 5429388 words. Actual scratch disk usage= 5429388 words. JobTyp=1 Pass 1: I= 16 to 26 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2088688679D-01 E2= -0.4535727690D-01 alpha-beta T2 = 0.1349640916D+00 E2= -0.2913529498D+00 beta-beta T2 = 0.2088688679D-01 E2= -0.4535727690D-01 ANorm= 0.1084775491D+01 E2 = -0.3820675036D+00 EUMP2 = -0.11946652208538D+04 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883443. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 18 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 135 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 6291456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 3246152 In DefCFB: NBatch= 1, ICI= 26, ICA= 49, LFMax= 13 Large arrays: LIAPS= 28665000, LIARS= 15383550 words. Semi-Direct transformation. ModeAB= 4 MOrb= 26 LenV= 6042053 LASXX= 3970525 LTotXX= 3970525 LenRXX= 8154601 LTotAB= 4184076 MaxLAS= 3199950 LenRXY= 0 NonZer= 12125126 LenScr= 20459520 LnRSAI= 3199950 LnScr1= 5501440 LExtra= 0 Total= 37315511 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 26. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2088688679D-01 E2= -0.4535727690D-01 alpha-beta T2 = 0.1349640916D+00 E2= -0.2913529498D+00 beta-beta T2 = 0.2088688679D-01 E2= -0.4535727690D-01 ANorm= 0.1534104211D+01 E2= -0.3820675036D+00 EUMP2= -0.11946652208538D+04 DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Would need an additional 2654019 words for in-memory AO integral storage. DD1Dir will call FoFDir 1 times, MxPair= 702 NAB= 351 NAA= 0 NBB= 0 NumPrc= 1. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 702 IRICut= 702 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -91.83636 -91.74904 -91.74904 -8.84003 -8.75964 Alpha occ. eigenvalues -- -8.75964 -6.52165 -6.51967 -6.51678 -6.44266 Alpha occ. eigenvalues -- -6.44265 -6.44070 -6.44070 -6.43911 -6.43911 Alpha occ. eigenvalues -- -0.83483 -0.75311 -0.70899 -0.39814 -0.36966 Alpha occ. eigenvalues -- -0.34125 -0.28953 -0.22506 -0.19029 -0.17813 Alpha occ. eigenvalues -- -0.13437 Alpha virt. eigenvalues -- 0.19186 0.21305 0.23267 0.23272 0.24135 Alpha virt. eigenvalues -- 0.25308 0.26274 0.26530 0.27893 0.28819 Alpha virt. eigenvalues -- 0.28989 0.33588 0.36719 0.39862 0.40978 Alpha virt. eigenvalues -- 0.41643 0.76391 0.78823 0.79685 0.81509 Alpha virt. eigenvalues -- 0.81745 0.84110 0.87534 0.87629 0.88824 Alpha virt. eigenvalues -- 0.91857 0.93123 1.06836 1.09428 1.14672 Alpha virt. eigenvalues -- 1.16167 1.16941 1.17204 1.18391 1.20498 Alpha virt. eigenvalues -- 1.22824 1.22827 1.26000 1.26814 1.27892 Alpha virt. eigenvalues -- 1.28194 1.48264 1.52917 1.65799 1.66678 Alpha virt. eigenvalues -- 1.67303 4.42158 4.50873 4.53268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.685616 0.261051 -0.037404 -0.037404 0.000747 0.000747 2 S 0.261051 16.035069 -0.229624 -0.229624 0.023380 0.023380 3 S -0.037404 -0.229624 16.773637 -0.027720 0.188270 0.001856 4 S -0.037404 -0.229624 -0.027720 16.773637 0.001856 0.188270 5 H 0.000747 0.023380 0.188270 0.001856 0.738239 0.000000 6 H 0.000747 0.023380 0.001856 0.188270 0.000000 0.738239 Mulliken atomic charges: 1 1 H 0.126646 2 S 0.116369 3 S -0.669015 4 S -0.669015 5 H 0.047508 6 H 0.047508 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 S 0.243014 3 S -0.621507 4 S -0.621507 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 H -0.037654 2 S 1.181749 3 S -1.012231 4 S -1.012231 5 H -0.059816 6 H -0.059816 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 S 1.144095 3 S -1.072048 4 S -1.072048 5 H 0.000000 6 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 892.4295 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5466 Tot= 0.5466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6242 YY= -84.3005 ZZ= -48.8513 XY= -5.2087 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6345 YY= -25.0418 ZZ= 10.4074 XY= -5.2087 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2495 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3420 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.8141 XYZ= -1.5262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.6866 YYYY= -1589.2330 ZZZZ= -87.3796 XXXY= 10.6721 XXXZ= 0.0000 YYYX= -34.3817 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.0093 XXZZ= -28.9802 YYZZ= -258.1391 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.7000 N-N= 1.718890525933D+02 E-N=-3.197430799593D+03 KE= 1.193726700121D+03 Symmetry A KE= 7.214708964399D+02 Symmetry B KE= 4.722558036810D+02 Exact polarizability: 54.178 -5.730 231.763 0.000 0.000 62.679 Approx polarizability: 46.259 -2.674 135.948 0.000 0.000 47.317 Full mass-weighted force constant matrix: Low frequencies --- 0.0024 0.0027 0.0043 1.8799 1.9238 3.7223 Low frequencies --- 129.3571 147.6498 147.8741 Diagonal vibrational polarizability: 13.3387005 958.1186923 42.4018514 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B B A Frequencies -- 129.3569 147.6498 147.8741 Red. masses -- 4.5370 24.9679 6.4010 Frc consts -- 0.0447 0.3207 0.0825 IR Inten -- 4.2555 774.8729 0.0917 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.00 -0.40 0.02 0.00 0.00 0.00 0.36 2 16 0.27 0.02 0.00 -0.01 0.72 0.00 0.00 0.00 0.35 3 16 -0.14 0.00 0.01 0.01 -0.36 0.03 0.00 -0.03 -0.16 4 16 -0.14 0.00 -0.01 0.01 -0.36 -0.03 0.00 0.03 -0.16 5 1 -0.21 -0.41 -0.28 0.03 -0.10 -0.15 -0.03 0.02 -0.59 6 1 -0.21 -0.41 0.28 0.03 -0.10 0.15 0.03 -0.02 -0.59 4 5 6 A A B Frequencies -- 167.2459 225.9671 314.8876 Red. masses -- 1.1538 20.8729 1.0527 Frc consts -- 0.0190 0.6279 0.0615 IR Inten -- 43.9102 0.0471 20.8740 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.04 0.00 0.00 0.05 0.81 0.04 0.00 2 16 0.00 0.00 -0.04 0.00 0.00 0.06 -0.03 0.01 0.00 3 16 0.00 0.00 0.04 -0.01 0.56 -0.03 0.00 -0.01 -0.01 4 16 0.00 0.00 0.04 0.01 -0.56 -0.03 0.00 -0.01 0.01 5 1 -0.06 -0.01 -0.70 -0.04 0.39 -0.15 0.03 -0.07 0.41 6 1 0.06 0.01 -0.70 0.04 -0.39 -0.15 0.03 -0.07 -0.41 7 8 9 A B B Frequencies -- 559.8273 633.0004 898.3279 Red. masses -- 1.0348 1.1015 1.0196 Frc consts -- 0.1911 0.2600 0.4848 IR Inten -- 0.1555 12.2307 37.8850 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.15 -0.06 0.00 -0.05 1.00 0.00 2 16 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 -0.01 0.00 3 16 0.01 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 4 16 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 0.01 5 1 -0.06 -0.70 0.01 -0.05 -0.69 0.01 0.00 -0.05 -0.02 6 1 0.06 0.70 0.01 -0.05 -0.69 -0.01 0.00 -0.05 0.02 10 11 12 A B A Frequencies -- 2738.0961 2738.2922 2836.4771 Red. masses -- 1.0389 1.0387 1.0402 Frc consts -- 4.5891 4.5886 4.9308 IR Inten -- 0.8153 93.2518 0.5170 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 1.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 3 16 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 16 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 1 -0.70 0.07 0.06 -0.70 0.07 0.06 -0.01 0.00 0.00 6 1 0.70 -0.07 0.06 -0.70 0.07 -0.06 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 98.93969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 19.826371441.017851445.88723 X -0.01760 0.99985 0.00000 Y 0.99985 0.01760 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 4.36862 0.06011 0.05990 Rotational constants (GHZ): 91.02733 1.25241 1.24819 Zero-point vibrational energy 69006.6 (Joules/Mol) 16.49297 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.12 212.43 212.76 240.63 325.12 (Kelvin) 453.05 805.47 910.75 1292.49 3939.50 3939.79 4081.05 Zero-point correction= 0.026283 (Hartree/Particle) Thermal correction to Energy= 0.033008 Thermal correction to Enthalpy= 0.033952 Thermal correction to Gibbs Free Energy= -0.003426 Sum of electronic and zero-point Energies= -1194.638938 Sum of electronic and thermal Energies= -1194.632213 Sum of electronic and thermal Enthalpies= -1194.631269 Sum of electronic and thermal Free Energies= -1194.668647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.713 19.610 78.668 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.686 Rotational 0.889 2.981 23.850 Vibrational 18.935 13.649 15.132 Vibration 1 0.612 1.924 2.956 Vibration 2 0.617 1.905 2.702 Vibration 3 0.617 1.905 2.699 Vibration 4 0.624 1.883 2.466 Vibration 5 0.650 1.801 1.911 Vibration 6 0.702 1.645 1.337 Vibration 7 0.915 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.376546D+02 1.575818 3.628455 Total V=0 0.462633D+14 13.665237 31.465371 Vib (Bot) 0.267588D-10 -10.572533 -24.344157 Vib (Bot) 1 0.157624D+01 0.197624 0.455045 Vib (Bot) 2 0.137424D+01 0.138061 0.317897 Vib (Bot) 3 0.137206D+01 0.137374 0.316316 Vib (Bot) 4 0.120604D+01 0.081363 0.187345 Vib (Bot) 5 0.873150D+00 -0.058911 -0.135648 Vib (Bot) 6 0.598796D+00 -0.222721 -0.512834 Vib (Bot) 7 0.277672D+00 -0.556467 -1.281313 Vib (V=0) 0.328765D+02 1.516886 3.492760 Vib (V=0) 1 0.215365D+01 0.333174 0.767163 Vib (V=0) 2 0.196237D+01 0.292781 0.674152 Vib (V=0) 3 0.196033D+01 0.292329 0.673112 Vib (V=0) 4 0.180558D+01 0.256617 0.590882 Vib (V=0) 5 0.150618D+01 0.177876 0.409574 Vib (V=0) 6 0.128010D+01 0.107244 0.246939 Vib (V=0) 7 0.107193D+01 0.030166 0.069459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.386822D+08 7.587511 17.470890 Rotational 0.363781D+05 4.560840 10.501722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000004666 2 16 0.000000000 0.000000000 0.000012543 3 16 -0.000022441 0.000001539 -0.000010491 4 16 0.000022441 -0.000001539 -0.000010491 5 1 0.000001094 -0.000000893 0.000001886 6 1 -0.000001094 0.000000893 0.000001886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022441 RMS 0.000008889 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 7) 0.000005( 13) 2 S 0.000000( 2) 0.000000( 8) 0.000013( 14) 3 S -0.000022( 3) 0.000002( 9) -0.000010( 15) 4 S 0.000022( 4) -0.000002( 10) -0.000010( 16) 5 H 0.000001( 5) -0.000001( 11) 0.000002( 17) 6 H -0.000001( 6) 0.000001( 12) 0.000002( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000022441 RMS 0.000008889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.03025 Y1 0.00120 0.00281 Z1 0.00000 0.00000 0.29702 X2 -0.01037 -0.00094 0.00000 0.02271 Y2 -0.00030 0.00048 0.00000 0.00525 0.03192 Z2 0.00000 0.00000 -0.30406 0.00000 0.00000 X3 -0.00912 0.00126 0.00376 -0.00404 0.00828 Y3 -0.00057 -0.00134 -0.00013 -0.00441 -0.01733 Z3 -0.00699 0.00092 0.00359 0.00214 -0.00225 X4 -0.00912 0.00126 -0.00376 -0.00404 0.00828 Y4 -0.00057 -0.00134 0.00013 -0.00441 -0.01733 Z4 0.00699 -0.00092 0.00359 -0.00214 0.00225 X5 -0.00081 -0.00138 0.00003 -0.00213 -0.01075 Y5 0.00013 -0.00031 0.00014 0.00225 0.00113 Z5 -0.00053 -0.00123 -0.00007 0.00093 0.00189 X6 -0.00081 -0.00138 -0.00003 -0.00213 -0.01075 Y6 0.00013 -0.00031 -0.00014 0.00225 0.00113 Z6 0.00053 0.00123 -0.00007 -0.00093 -0.00189 Z2 X3 Y3 Z3 X4 Z2 0.33014 X3 -0.00138 0.04782 Y3 -0.00053 0.02164 0.28585 Z3 -0.01300 0.00320 0.02489 0.00957 X4 0.00138 -0.02114 -0.00238 0.00289 0.04782 Y4 0.00053 -0.00238 0.00608 0.00026 0.02164 Z4 -0.01300 -0.00289 -0.00026 0.00285 -0.00320 X5 -0.00091 -0.01145 -0.01706 -0.00132 -0.00206 Y5 0.00003 -0.02814 -0.27382 -0.02390 -0.00065 Z5 -0.00004 -0.00261 -0.02419 -0.00307 0.00008 X6 0.00091 -0.00206 0.00279 0.00007 -0.01145 Y6 -0.00003 -0.00065 0.00055 0.00008 -0.02814 Z6 -0.00004 -0.00008 0.00021 0.00006 0.00261 Y4 Z4 X5 Y5 Z5 Y4 0.28585 Z4 -0.02489 0.00957 X5 0.00279 -0.00007 0.01535 Y5 0.00055 -0.00008 0.02623 0.27244 Z5 -0.00021 0.00006 0.00220 0.02377 0.00323 X6 -0.01706 0.00132 0.00110 0.00019 -0.00008 Y6 -0.27382 0.02390 0.00019 0.00002 -0.00003 Z6 0.02419 -0.00307 0.00008 0.00003 -0.00012 X6 Y6 Z6 X6 0.01535 Y6 0.02623 0.27244 Z6 -0.00220 -0.02377 0.00323 Eigenvalues --- 0.00128 0.00353 0.00662 0.01211 0.01713 Eigenvalues --- 0.02660 0.03617 0.05260 0.06706 0.41487 Eigenvalues --- 0.46702 0.56758 Angle between quadratic step and forces= 59.66 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000390 0.000005 0.000000 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00048 0.00009 0.00009 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.51977 0.00001 0.00000 0.00043 0.00004 2.51982 X3 4.65260 -0.00002 0.00000 -0.00038 -0.00038 4.65223 Y3 0.00000 0.00000 0.00000 0.00004 0.00008 0.00008 Z3 2.20410 -0.00001 0.00000 -0.00061 -0.00100 2.20311 X4 -4.65260 0.00002 0.00000 0.00038 0.00038 -4.65223 Y4 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00008 Z4 2.20410 -0.00001 0.00000 -0.00061 -0.00100 2.20311 X5 4.92641 0.00000 0.00000 -0.00006 -0.00008 4.92633 Y5 2.51882 0.00000 0.00000 -0.00017 -0.00012 2.51870 Z5 2.41974 0.00000 0.00000 0.00132 0.00093 2.42067 X6 -4.92641 0.00000 0.00000 0.00006 0.00008 -4.92633 Y6 -2.51882 0.00000 0.00000 0.00017 0.00012 -2.51870 Z6 2.41974 0.00000 0.00000 0.00132 0.00093 2.42067 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.127523D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-SMB09\Freq\RMP2-FC\6-31+G(d)\H3S3(1-)\SMB\01-Jul-2005\0\\# MP 2/6-31+G* FREQ=NORAMAN\\Bachrach JCP, 1996, 100, 3535\\-1,1\H,0.,0.,-1 .2003726667\S,0.,0.,0.1330343333\S,2.462051,0.,-0.0340116667\S,-2.4620 51,0.,-0.0340116667\H,2.606946,1.332902,0.0800983333\H,-2.606946,-1.33 2902,0.0800983333\\Version=AM64L-G03RevC.02\State=1-A\HF=-1194.2831534 \MP2=-1194.6652209\RMSD=3.511e-09\RMSF=8.889e-06\Dipole=0.,0.,-0.20528 2\DipoleDeriv=-0.2036712,-0.0058715,0.,0.0097044,0.114411,0.,0.,0.,-0. 0237018,3.8922921,0.1373911,0.,0.3283278,-0.3158416,0.,0.,0.,-0.031202 6,-2.2597448,-0.113365,-0.021844,-0.0938206,-0.1786637,0.0395707,0.194 8622,0.0455598,-0.5982858,-2.2597448,-0.113365,0.021844,-0.0938206,-0. 1786637,-0.0395707,-0.1948622,-0.0455598,-0.5982858,-0.0845657,0.04760 52,0.0077005,-0.0751955,-0.220621,-0.0334341,0.0098904,-0.0352286,0.12 5738,-0.0845657,0.0476052,-0.0077005,-0.0751955,-0.220621,0.0334341,-0 .0098904,0.0352286,0.125738\Polar=231.7627882,5.7303929,54.1778612,0., 0.,62.6787659\PG=C02 [C2(H1S1),X(H2S2)]\NImag=0\\0.03024670,0.00119603 ,0.00281382,0.,0.,0.29701816,-0.01036912,-0.00094135,0.,0.02270669,-0. 00030410,0.00048215,0.,0.00525364,0.03191851,0.,0.,-0.30405855,0.,0.,0 .33013776,-0.00912447,0.00125544,0.00375562,-0.00404066,0.00827956,-0. 00137511,0.04781697,-0.00057452,-0.00133530,-0.00013282,-0.00440617,-0 .01732631,-0.00052992,0.02164322,0.28584965,-0.00699086,0.00091962,0.0 0358639,0.00214048,-0.00224732,-0.01300141,0.00320328,0.02489238,0.009 56733,-0.00912447,0.00125544,-0.00375562,-0.00404066,0.00827956,0.0013 7511,-0.02113960,-0.00238433,0.00289129,0.04781697,-0.00057452,-0.0013 3530,0.00013282,-0.00440617,-0.01732631,0.00052992,-0.00238433,0.00608 329,0.00025710,0.02164322,0.28584965,0.00699086,-0.00091962,0.00358639 ,-0.00214048,0.00224732,-0.01300141,-0.00289129,-0.00025710,0.00285277 ,-0.00320328,-0.02489238,0.00956733,-0.00081432,-0.00138278,0.00002886 ,-0.00212812,-0.01075433,-0.00091237,-0.01144901,-0.01706481,-0.001318 86,-0.00206323,0.00278662,-0.00007466,0.01535458,0.00012856,-0.0003126 8,0.00014020,0.00225003,0.00112598,0.00003398,-0.02814226,-0.27381672, -0.02390017,-0.00065164,0.00054539,-0.00007838,0.02622568,0.27244136,- 0.00053134,-0.00122675,-0.00006620,0.00093370,0.00188802,-0.00003819,- 0.00260925,-0.02418724,-0.00306572,0.00008325,-0.00021470,0.00006064,0 .00220034,0.02377251,0.00322618,-0.00081432,-0.00138278,-0.00002886,-0 .00212812,-0.01075433,0.00091237,-0.00206323,0.00278662,0.00007466,-0. 01144901,-0.01706481,0.00131886,0.00110010,0.00018963,-0.00007669,0.01 535458,0.00012856,-0.00031268,-0.00014020,0.00225003,0.00112598,-0.000 03398,-0.00065164,0.00054539,0.00007838,-0.02814226,-0.27381672,0.0239 0017,0.00018963,0.00001667,-0.00003185,0.02622568,0.27244136,0.0005313 4,0.00122675,-0.00006620,-0.00093370,-0.00188802,-0.00003819,-0.000083 25,0.00021470,0.00006064,0.00260925,0.02418724,-0.00306572,0.00007669, 0.00003185,-0.00011671,-0.00220034,-0.02377251,0.00322618\\0.,0.,-0.00 000467,0.,0.,-0.00001254,0.00002244,-0.00000154,0.00001049,-0.00002244 ,0.00000154,0.00001049,-0.00000109,0.00000089,-0.00000189,0.00000109,- 0.00000089,-0.00000189\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 3 minutes 4.7 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 1 07:52:10 2005.