Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-26637.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 26638. 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(d) 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; ---------------------------------------------------------------- Mulhearn JACS 1996, 118, 9415 SH- + HSSSH ID attack at outside S ---------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 16 -0.00679 0.1044 0.11997 16 2.44185 0.07325 0.07179 16 2.99362 -1.93226 -0.05827 1 2.71336 -2.34974 1.19168 1 0.05491 -0.23976 -1.16852 16 -2.43913 0.13338 -0.12999 1 -2.52878 1.44621 -0.41114 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 16 0 -0.006788 0.104399 0.119967 2 16 0 2.441851 0.073253 0.071794 3 16 0 2.993621 -1.932264 -0.058270 4 1 0 2.713357 -2.349745 1.191679 5 1 0 0.054906 -0.239764 -1.168519 6 16 0 -2.439131 0.133383 -0.129991 7 1 0 -2.528784 1.446210 -0.411137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.449311 0.000000 3 S 3.630733 2.084098 0.000000 4 H 3.817143 2.683054 1.347298 0.000000 5 H 1.335084 2.708110 3.568369 4.133995 0.000000 6 S 2.445324 4.885521 5.812644 5.870338 2.727270 7 H 2.905683 5.179329 6.483484 6.667708 3.176726 6 7 6 S 0.000000 7 H 1.345584 0.000000 Stoichiometry H3S4(1-) Framework group C1[X(H3S4)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.836761 0.283817 0.134799 2 16 0 1.513417 0.957419 -0.013685 3 16 0 2.618822 -0.807820 -0.087671 4 1 0 2.507152 -1.225834 1.188262 5 1 0 -0.714542 -0.091422 -1.140626 6 16 0 -3.179178 -0.401943 -0.014952 7 1 0 -3.653403 0.813696 -0.343477 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9342156 0.7633986 0.7033829 Standard basis: 6-31+G(d) (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 236 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 304.6232480794 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. SCF Done: E(RHF) = -1591.79967028 A.U. after 15 cycles Convg = 0.3273D-08 -V/T = 2.0004 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: 21 98 NBasis= 98 NAE= 34 NBE= 34 NFC= 20 NFV= 0 NROrb= 78 NOA= 14 NOB= 14 NVA= 64 NVB= 64 **** Warning!!: The largest alpha MO coefficient is 0.17760665D+02 Disk-based method using ON**2 memory for 14 occupieds at a time. Permanent disk used for amplitudes= 5865952 words. Estimated scratch disk usage= 25797186 words. Actual scratch disk usage= 24267330 words. JobTyp=1 Pass 1: I= 21 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2826487304D-01 E2= -0.6130545987D-01 alpha-beta T2 = 0.1746701229D+00 E2= -0.3804710826D+00 beta-beta T2 = 0.2826487304D-01 E2= -0.6130545987D-01 ANorm= 0.1109594461D+01 E2 = -0.5030820023D+00 EUMP2 = -0.15923027522814D+04 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 21 vectors were produced by pass 5. 21 vectors were produced by pass 6. 9 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 161 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 = 9469952 In DefCFB: NBatch= 1, ICI= 34, ICA= 64, LFMax= 13 Large arrays: LIAPS= 83593216, LIARS= 34332928 words. Semi-Direct transformation. ModeAB= 4 MOrb= 34 LenV= 5953660 LASXX= 11631145 LTotXX= 11631145 LenRXX= 23778546 LTotAB= 12147401 MaxLAS= 15477140 LenRXY= 0 NonZer= 35409691 LenScr= 57494528 LnRSAI= 15477140 LnScr1= 26303488 LExtra= 0 Total= 123053702 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 34. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2826487304D-01 E2= -0.6130545987D-01 alpha-beta T2 = 0.1746701229D+00 E2= -0.3804710826D+00 beta-beta T2 = 0.2826487304D-01 E2= -0.6130545987D-01 ANorm= 0.1569203536D+01 E2= -0.5030820023D+00 EUMP2= -0.15923027522814D+04 DoAtom=TTTTTTT 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 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 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Would need an additional 18065752 words for in-memory AO integral storage. DD1Dir will call FoFDir 3 times, MxPair= 398 NAB= 595 NAA= 0 NBB= 0 NumPrc= 1. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 398 IRICut= 398 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 0.00% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -91.84342 -91.81954 -91.77955 -91.75879 -8.84723 Alpha occ. eigenvalues -- -8.83007 -8.78908 -8.76942 -6.52892 -6.52689 Alpha occ. eigenvalues -- -6.52402 -6.51312 -6.51152 -6.50916 -6.47209 Alpha occ. eigenvalues -- -6.46901 -6.46772 -6.45238 -6.45052 -6.44883 Alpha occ. eigenvalues -- -0.88233 -0.83136 -0.74203 -0.67222 -0.42576 Alpha occ. eigenvalues -- -0.40016 -0.36742 -0.32476 -0.31220 -0.24980 Alpha occ. eigenvalues -- -0.23240 -0.19974 -0.18470 -0.13329 Alpha virt. eigenvalues -- 0.17958 0.19201 0.20588 0.22278 0.22479 Alpha virt. eigenvalues -- 0.23673 0.24503 0.25010 0.25524 0.26272 Alpha virt. eigenvalues -- 0.27261 0.27402 0.28480 0.29384 0.30843 Alpha virt. eigenvalues -- 0.32199 0.33602 0.37077 0.39604 0.41232 Alpha virt. eigenvalues -- 0.41985 0.72572 0.75017 0.77099 0.78749 Alpha virt. eigenvalues -- 0.79859 0.80907 0.81422 0.82328 0.82986 Alpha virt. eigenvalues -- 0.86943 0.87194 0.88473 0.89902 0.94084 Alpha virt. eigenvalues -- 0.94831 1.05266 1.06488 1.07724 1.13324 Alpha virt. eigenvalues -- 1.13611 1.15068 1.16117 1.16592 1.16973 Alpha virt. eigenvalues -- 1.17413 1.19830 1.21892 1.23440 1.25213 Alpha virt. eigenvalues -- 1.27109 1.27245 1.35930 1.37276 1.47595 Alpha virt. eigenvalues -- 1.53431 1.60056 1.65709 1.66440 1.70520 Alpha virt. eigenvalues -- 4.39552 4.42283 4.50712 4.53759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.022191 -0.248308 0.045050 -0.005014 0.254453 -0.187893 2 S -0.248308 16.928662 -0.144978 -0.001862 -0.028796 -0.046840 3 S 0.045050 -0.144978 16.116997 0.204879 0.008558 -0.001983 4 H -0.005014 -0.001862 0.204879 0.735315 -0.000115 -0.001057 5 H 0.254453 -0.028796 0.008558 -0.000115 0.682765 -0.042671 6 S -0.187893 -0.046840 -0.001983 -0.001057 -0.042671 16.742878 7 H 0.023323 0.002805 0.000120 0.000000 0.000694 0.187139 7 1 S 0.023323 2 S 0.002805 3 S 0.000120 4 H 0.000000 5 H 0.000694 6 S 0.187139 7 H 0.736184 Mulliken atomic charges: 1 1 S 0.096198 2 S -0.460684 3 S -0.228643 4 H 0.067853 5 H 0.125112 6 S -0.649572 7 H 0.049736 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.221310 2 S -0.460684 3 S -0.160789 4 H 0.000000 5 H 0.000000 6 S -0.599837 7 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 S 1.160362 2 S -0.763733 3 S -0.243185 4 H -0.040149 5 H -0.046827 6 S -1.014768 7 H -0.051700 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 1.113535 2 S -0.763733 3 S -0.283334 4 H 0.000000 5 H 0.000000 6 S -1.066468 7 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1501.4004 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1941 Y= -0.1591 Z= 0.0056 Tot= 2.1998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.3381 YY= -64.4778 ZZ= -59.9624 XY= -9.8444 XZ= 3.8341 YZ= -1.9830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7453 YY= 10.1150 ZZ= 14.6303 XY= -9.8444 XZ= 3.8341 YZ= -1.9830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.1483 YYY= -3.4831 ZZZ= 0.3165 XYY= -2.6426 XXY= 20.9760 XXZ= 2.8164 XZZ= 8.6600 YZZ= -1.6190 YYZ= 3.6487 XYZ= -2.5285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2383.1550 YYYY= -263.2842 ZZZZ= -105.3205 XXXY= -112.8514 XXXZ= 32.4806 YYYX= -24.5336 YYYZ= -6.3250 ZZZX= 3.9839 ZZZY= -2.4761 XXYY= -389.4357 XXZZ= -359.1918 YYZZ= -64.0503 XXYZ= -19.3895 YYXZ= 5.4873 ZZXY= -14.3603 N-N= 3.046232480794D+02 E-N=-4.411445691745D+03 KE= 1.591138754918D+03 Exact polarizability: 247.260 20.254 86.685 3.014 0.506 71.670 Approx polarizability: 145.030 11.746 72.322 0.876 -1.000 59.805 Full mass-weighted force constant matrix: Low frequencies --- -2.9917 -1.1046 -0.7189 -0.0016 -0.0006 0.0005 Low frequencies --- 52.9999 98.5531 142.7988 Diagonal vibrational polarizability: 1053.8771533 68.8758768 39.9650636 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 A A A Frequencies -- 52.9999 98.5531 142.7988 Red. masses -- 7.4253 1.3121 6.3227 Frc consts -- 0.0123 0.0075 0.0760 IR Inten -- 21.1465 58.0507 179.8989 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.18 0.00 -0.07 0.01 0.03 0.17 0.03 0.29 2 16 -0.10 -0.12 -0.03 0.01 -0.02 0.01 -0.09 -0.02 -0.13 3 16 0.28 0.11 0.03 0.05 0.01 -0.03 -0.08 -0.01 -0.02 4 1 0.53 0.23 0.08 0.12 0.00 -0.02 0.63 0.50 0.21 5 1 -0.19 0.15 -0.11 0.12 -0.46 0.19 0.06 -0.05 0.31 6 16 -0.18 0.16 -0.01 0.00 0.02 0.00 -0.02 -0.02 -0.16 7 1 0.01 0.37 0.50 0.08 -0.17 -0.82 0.12 0.05 -0.10 4 5 6 A A A Frequencies -- 156.8082 183.2371 228.6308 Red. masses -- 5.5811 4.9255 2.7889 Frc consts -- 0.0809 0.0974 0.0859 IR Inten -- 445.6771 75.8134 1.6180 Atom AN X Y Z X Y Z X Y Z 1 16 0.29 0.03 -0.13 -0.01 0.25 -0.02 0.03 -0.02 0.07 2 16 -0.14 -0.04 0.08 0.06 -0.08 0.04 0.12 0.07 -0.05 3 16 -0.04 0.04 -0.01 0.10 -0.05 -0.02 0.03 0.00 0.01 4 1 -0.31 -0.19 -0.11 0.66 0.21 0.12 -0.83 -0.41 -0.20 5 1 0.14 -0.33 -0.04 -0.12 0.30 -0.05 0.04 -0.17 0.11 6 16 -0.11 0.00 0.08 -0.15 -0.13 0.00 -0.16 -0.03 -0.03 7 1 0.07 -0.15 -0.74 -0.46 -0.21 0.13 0.00 0.04 0.03 7 8 9 A A A Frequencies -- 245.6107 299.6231 507.5698 Red. masses -- 2.5448 1.0514 27.8765 Frc consts -- 0.0904 0.0556 4.2314 IR Inten -- 8.1555 19.5340 0.4217 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.09 -0.05 0.00 0.02 -0.02 0.02 -0.01 -0.01 2 16 0.12 0.09 0.04 -0.01 0.00 0.02 -0.35 0.57 0.03 3 16 -0.09 -0.01 -0.01 -0.01 0.00 -0.01 0.32 -0.56 -0.03 4 1 0.79 0.49 0.23 0.08 0.02 0.01 0.24 0.08 0.14 5 1 0.07 -0.04 -0.07 0.23 -0.79 0.24 0.05 -0.07 0.01 6 16 -0.08 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 7 1 0.09 0.03 -0.15 0.04 0.14 0.49 0.19 0.07 0.01 10 11 12 A A A Frequencies -- 619.4080 889.6053 900.7285 Red. masses -- 1.0814 1.0594 1.0227 Frc consts -- 0.2444 0.4940 0.4889 IR Inten -- 4.2974 29.9173 40.5431 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 16 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.01 -0.01 3 16 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.51 -0.82 -0.18 -0.09 0.12 0.02 5 1 -0.01 0.11 -0.03 0.14 0.05 0.00 0.95 0.27 0.01 6 16 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.94 0.32 -0.02 -0.02 0.00 0.00 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 2706.6593 2738.3724 2821.5227 Red. masses -- 1.0393 1.0388 1.0401 Frc consts -- 4.4858 4.5895 4.8787 IR Inten -- 37.4322 43.3804 1.0956 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.29 -0.95 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.28 -0.96 6 16 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.34 -0.91 0.24 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 130.91176 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 227.463092364.087632565.80187 X 0.99992 -0.00964 0.00791 Y 0.00987 0.99952 -0.02940 Z -0.00762 0.02948 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38078 0.03664 0.03376 Rotational constants (GHZ): 7.93422 0.76340 0.70338 Zero-point vibrational energy 75317.6 (Joules/Mol) 18.00135 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.25 141.80 205.46 225.61 263.64 (Kelvin) 328.95 353.38 431.09 730.28 891.19 1279.94 1295.95 3894.27 3939.90 4059.54 Zero-point correction= 0.028687 (Hartree/Particle) Thermal correction to Energy= 0.036869 Thermal correction to Enthalpy= 0.037813 Thermal correction to Gibbs Free Energy= -0.005652 Sum of electronic and zero-point Energies= -1592.274065 Sum of electronic and thermal Energies= -1592.265883 Sum of electronic and thermal Enthalpies= -1592.264939 Sum of electronic and thermal Free Energies= -1592.308404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.136 24.037 91.481 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.521 Rotational 0.889 2.981 28.713 Vibrational 21.358 18.076 22.246 Vibration 1 0.596 1.976 4.702 Vibration 2 0.604 1.950 3.483 Vibration 3 0.616 1.910 2.766 Vibration 4 0.620 1.895 2.588 Vibration 5 0.631 1.863 2.295 Vibration 6 0.651 1.797 1.890 Vibration 7 0.660 1.770 1.762 Vibration 8 0.692 1.674 1.419 Vibration 9 0.863 1.233 0.639 Vibration 10 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.397906D+03 2.599780 5.986216 Total V=0 0.623514D+16 15.794847 36.368978 Vib (Bot) 0.160736D-10 -10.793888 -24.853846 Vib (Bot) 1 0.389927D+01 0.590984 1.360790 Vib (Bot) 2 0.208299D+01 0.318687 0.733803 Vib (Bot) 3 0.142285D+01 0.153158 0.352660 Vib (Bot) 4 0.129051D+01 0.110760 0.255035 Vib (Bot) 5 0.109489D+01 0.039371 0.090655 Vib (Bot) 6 0.861984D+00 -0.064501 -0.148518 Vib (Bot) 7 0.796279D+00 -0.098935 -0.227806 Vib (Bot) 8 0.634855D+00 -0.197326 -0.454359 Vib (Bot) 9 0.321622D+00 -0.492654 -1.134378 Vib (Bot) 10 0.236245D+00 -0.626637 -1.442886 Vib (V=0) 0.251871D+03 2.401178 5.528917 Vib (V=0) 1 0.443120D+01 0.646521 1.488671 Vib (V=0) 2 0.264216D+01 0.421959 0.971595 Vib (V=0) 3 0.200814D+01 0.302795 0.697210 Vib (V=0) 4 0.188398D+01 0.275077 0.633388 Vib (V=0) 5 0.170366D+01 0.231382 0.532776 Vib (V=0) 6 0.149650D+01 0.175077 0.403130 Vib (V=0) 7 0.144024D+01 0.158436 0.364813 Vib (V=0) 8 0.130811D+01 0.116644 0.268583 Vib (V=0) 9 0.109451D+01 0.039219 0.090306 Vib (V=0) 10 0.105300D+01 0.022429 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.588739D+08 7.769923 17.890909 Rotational 0.420480D+06 5.623745 12.949152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018828 0.000017758 0.000016231 2 16 -0.000002190 0.000012298 -0.000000252 3 16 0.000001498 -0.000019058 -0.000001708 4 1 0.000000534 0.000001272 -0.000001326 5 1 -0.000009042 -0.000002538 -0.000003129 6 16 -0.000010601 -0.000010650 -0.000011402 7 1 0.000000974 0.000000918 0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019058 RMS 0.000009561 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000019( 1) 0.000018( 8) 0.000016( 15) 2 S -0.000002( 2) 0.000012( 9) 0.000000( 16) 3 S 0.000001( 3) -0.000019( 10) -0.000002( 17) 4 H 0.000001( 4) 0.000001( 11) -0.000001( 18) 5 H -0.000009( 5) -0.000003( 12) -0.000003( 19) 6 S -0.000011( 6) -0.000011( 13) -0.000011( 20) 7 H 0.000001( 7) 0.000001( 14) 0.000002( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000019058 RMS 0.000009561 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. Eigenvalues --- 0.00050 0.00111 0.00339 0.00613 0.01006 Eigenvalues --- 0.02155 0.02501 0.03869 0.04624 0.06413 Eigenvalues --- 0.08290 0.30474 0.42361 0.45918 0.56727 Angle between quadratic step and forces= 67.34 degrees. Linear search not attempted -- first point. TrRot= 0.000188 0.000126 -0.000045 -0.000009 0.000017 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01283 0.00002 0.00000 0.00091 0.00110 -0.01172 Y1 0.19729 0.00002 0.00000 0.00103 0.00116 0.19844 Z1 0.22670 0.00002 0.00000 0.00047 0.00043 0.22713 X2 4.61443 0.00000 0.00000 0.00050 0.00069 4.61512 Y2 0.13843 0.00001 0.00000 0.00035 0.00040 0.13883 Z2 0.13567 0.00000 0.00000 -0.00008 -0.00020 0.13547 X3 5.65712 0.00000 0.00000 -0.00129 -0.00117 5.65595 Y3 -3.65145 -0.00002 0.00000 -0.00021 -0.00018 -3.65163 Z3 -0.11011 0.00000 0.00000 -0.00024 -0.00039 -0.11050 X4 5.12750 0.00000 0.00000 -0.00132 -0.00117 5.12633 Y4 -4.44037 0.00000 0.00000 0.00014 0.00017 -4.44020 Z4 2.25195 0.00000 0.00000 -0.00015 -0.00028 2.25167 X5 0.10376 -0.00001 0.00000 0.00040 0.00054 0.10430 Y5 -0.45309 0.00000 0.00000 -0.00024 -0.00012 -0.45320 Z5 -2.20818 0.00000 0.00000 0.00079 0.00074 -2.20744 X6 -4.60929 -0.00001 0.00000 0.00029 0.00048 -4.60881 Y6 0.25206 -0.00001 0.00000 -0.00092 -0.00071 0.25135 Z6 -0.24565 -0.00001 0.00000 -0.00029 -0.00026 -0.24590 X7 -4.77871 0.00000 0.00000 -0.00069 -0.00047 -4.77918 Y7 2.73294 0.00000 0.00000 -0.00093 -0.00072 2.73222 Z7 -0.77694 0.00000 0.00000 -0.00008 -0.00004 -0.77698 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-2.566452D-08 Optimization completed. -- Stationary point found. 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 14 minutes 15.6 seconds. File lengths (MBytes): RWF= 1050 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 1 08:14:30 2005.