Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350791/Gau-14823.inp" -scrdir="/scratch/webmo-13362/350791/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14824. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --- H2S --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S H 1 B1 H 1 B2 2 A1 Variables: B1 1.34 B2 1.34 A1 109.44999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 estimate D2E/DX2 ! ! R2 R(1,3) 1.34 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.45 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.340000 3 1 0 1.263529 0.000000 -0.446199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.340000 0.000000 3 H 1.340000 2.187924 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.085984 2 1 0 0.000000 1.093962 -0.687868 3 1 0 0.000000 -1.093962 -0.687868 --------------------------------------------------------------------- Rotational constants (GHZ): 445.0795108 209.5065554 142.4519708 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 60 primitive gaussians, 23 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8789319057 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 0.000000 0.000000 0.085984 2 H 2 1.4430 1.100 0.000000 1.093962 -0.687868 3 H 3 1.4430 1.100 0.000000 -1.093962 -0.687868 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 3.04D-02 NBF= 12 1 4 6 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 6 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3216965. 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. Inv3: Mode=1 IEnd= 762048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 256 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 8.86D-16 for 286 171. Error on total polarization charges = 0.01186 SCF Done: E(RHF) = -398.664666589 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0003 ExpMin= 1.17D-01 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=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 23 NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5123606691D-02 E2= -0.1269761875D-01 alpha-beta T2 = 0.3939862908D-01 E2= -0.9593815593D-01 beta-beta T2 = 0.5123606691D-02 E2= -0.1269761875D-01 ANorm= 0.1024522251D+01 E2 = -0.1213333934D+00 EUMP2 = -0.39878599998216D+03 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2097832. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.67D-03 Max=2.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=6.98D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.94D-04 Max=1.36D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-05 Max=1.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.44D-06 Max=1.27D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-07 Max=1.16D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.46D-08 Max=1.54D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-09 Max=1.50D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.94D-10 Max=1.78D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-11 Max=1.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.94869 -8.96310 -6.64661 -6.64481 -6.64261 Alpha occ. eigenvalues -- -0.97967 -0.61881 -0.47233 -0.38554 Alpha virt. eigenvalues -- 0.18767 0.19614 0.46486 0.48018 0.51733 Alpha virt. eigenvalues -- 0.53125 0.92994 0.95186 1.01851 1.02072 Alpha virt. eigenvalues -- 1.03311 1.32943 1.52393 4.28801 Condensed to atoms (all electrons): 1 2 3 1 S 15.747194 0.282991 0.282991 2 H 0.282991 0.573501 -0.013079 3 H 0.282991 -0.013079 0.573501 Mulliken charges: 1 1 S -0.313176 2 H 0.156588 3 H 0.156588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 44.1431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7809 Tot= 1.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9329 YY= -11.3948 ZZ= -14.4362 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6783 YY= 2.8599 ZZ= -0.1816 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0526 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.1332 YYYY= -21.8654 ZZZZ= -23.8168 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.2422 XXZZ= -8.0938 YYZZ= -7.0169 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.287893190574D+01 E-N=-9.750236842047D+02 KE= 3.985302517610D+02 Symmetry A1 KE= 3.221556122016D+02 Symmetry A2 KE= 3.825487753901D-34 Symmetry B1 KE= 3.853881596421D+01 Symmetry B2 KE= 3.783582359516D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.023466905 0.000000000 -0.016600129 2 1 0.018876525 0.000000000 -0.001797797 3 1 0.004590380 0.000000000 0.018397926 ------------------------------------------------------------------- Cartesian Forces: Max 0.023466905 RMS 0.013103733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047799754 RMS 0.027636212 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.26422 R2 0.00000 0.26422 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.26422 0.26422 RFO step: Lambda=-1.32140104D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15591643 RMS(Int)= 0.04548367 Iteration 2 RMS(Cart)= 0.06735586 RMS(Int)= 0.00154548 Iteration 3 RMS(Cart)= 0.00115513 RMS(Int)= 0.00000015 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 -0.00180 0.00000 -0.00648 -0.00648 2.52575 R2 2.53223 -0.00180 0.00000 -0.00648 -0.00648 2.52575 A1 1.91026 -0.04780 0.00000 -0.27596 -0.27596 1.63430 Item Value Threshold Converged? Maximum Force 0.047800 0.000450 NO RMS Force 0.027636 0.000300 NO Maximum Displacement 0.235309 0.001800 NO RMS Displacement 0.222771 0.001200 NO Predicted change in Energy=-7.110703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.076612 0.000000 -0.054194 2 1 0 0.107222 0.000000 1.269674 3 1 0 1.232920 0.000000 -0.321678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.336571 0.000000 3 H 1.336571 1.949255 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.101624 2 1 0 0.000000 0.974628 -0.812992 3 1 0 0.000000 -0.974628 -0.812992 --------------------------------------------------------------------- Rotational constants (GHZ): 318.6220750 263.9517508 144.3608532 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 60 primitive gaussians, 23 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.9409672567 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 0.000000 0.000000 0.101624 2 H 2 1.4430 1.100 0.000000 0.974628 -0.812992 3 H 3 1.4430 1.100 0.000000 -0.974628 -0.812992 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 3.03D-02 NBF= 12 1 4 6 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/350791/Gau-14824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3226445. 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. Inv3: Mode=1 IEnd= 786432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 286 65. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-13 for 335 282. Error on total polarization charges = 0.01183 SCF Done: E(RHF) = -398.671208947 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0003 ExpMin= 1.17D-01 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=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 23 NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5066896705D-02 E2= -0.1263323696D-01 alpha-beta T2 = 0.3946773019D-01 E2= -0.9611325425D-01 beta-beta T2 = 0.5066896705D-02 E2= -0.1263323696D-01 ANorm= 0.1024500622D+01 E2 = -0.1213797282D+00 EUMP2 = -0.39879258867528D+03 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2115615. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.79D-03 Max=3.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=7.39D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.78D-04 Max=1.16D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=7.56D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.72D-06 Max=1.55D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.47D-07 Max=2.25D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.38D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.09D-09 Max=2.80D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.09D-10 Max=2.22D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.51D-11 Max=2.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000663255 0.000000000 -0.000469177 2 1 -0.000351204 0.000000000 0.001199878 3 1 0.001014459 0.000000000 -0.000730702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199878 RMS 0.000648600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295456 RMS 0.001194178 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.59D-03 DEPred=-7.11D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2833D-01 Trust test= 9.27D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26462 R2 0.00040 0.26462 A1 0.00442 0.00442 0.17770 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17725 0.26422 0.26546 RFO step: Lambda=-8.56867133D-06 EMin= 1.77254747D-01 Quartic linear search produced a step of -0.02553. Iteration 1 RMS(Cart)= 0.00727630 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.29D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52575 0.00114 0.00017 0.00402 0.00418 2.52994 R2 2.52575 0.00114 0.00017 0.00402 0.00418 2.52994 A1 1.63430 0.00130 0.00705 -0.00048 0.00657 1.64087 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.007739 0.001800 NO RMS Displacement 0.007282 0.001200 NO Predicted change in Energy=-9.333993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.075690 0.000000 -0.053542 2 1 0 0.104094 0.000000 1.273117 3 1 0 1.235125 0.000000 -0.325773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.338785 0.000000 3 H 1.338785 1.958489 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.101436 2 1 0 0.000000 0.979245 -0.811486 3 1 0 0.000000 -0.979245 -0.811486 --------------------------------------------------------------------- Rotational constants (GHZ): 319.8059108 261.4687184 143.8549653 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 60 primitive gaussians, 23 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.9187321989 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 0.000000 0.000000 0.101436 2 H 2 1.4430 1.100 0.000000 0.979245 -0.811486 3 H 3 1.4430 1.100 0.000000 -0.979245 -0.811486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 3.03D-02 NBF= 12 1 4 6 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/350791/Gau-14824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3231233. 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. Inv3: Mode=1 IEnd= 798768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 5.21D-15 for 358 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 5.34D-13 for 289 286. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -398.671176632 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0003 ExpMin= 1.17D-01 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=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 23 NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5069540084D-02 E2= -0.1263360494D-01 alpha-beta T2 = 0.3951457242D-01 E2= -0.9615313336D-01 beta-beta T2 = 0.5069540084D-02 E2= -0.1263360494D-01 ANorm= 0.1024526062D+01 E2 = -0.1214203432D+00 EUMP2 = -0.39879259697478D+03 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2124607. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.79D-03 Max=3.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=7.41D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-04 Max=1.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=7.69D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-06 Max=1.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.48D-07 Max=2.27D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.41D-08 Max=2.49D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.12D-09 Max=2.77D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.14D-10 Max=2.23D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-11 Max=2.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000150327 0.000000000 0.000106339 2 1 -0.000008770 0.000000000 -0.000147027 3 1 -0.000141557 0.000000000 0.000040688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150327 RMS 0.000092673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146873 RMS 0.000121003 Search for a local minimum. Step number 3 out of a maximum of 20 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= -8.30D-06 DEPred=-9.33D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-03 DXNew= 8.4853D-01 2.6516D-02 Trust test= 8.89D-01 RLast= 8.84D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27555 R2 0.01133 0.27555 A1 0.01319 0.01319 0.18477 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18147 0.26422 0.29019 RFO step: Lambda=-4.87932974D-08 EMin= 1.81466408D-01 Quartic linear search produced a step of -0.07297. Iteration 1 RMS(Cart)= 0.00038397 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52994 -0.00015 -0.00031 -0.00020 -0.00051 2.52943 R2 2.52994 -0.00015 -0.00031 -0.00020 -0.00051 2.52943 A1 1.64087 -0.00003 -0.00048 0.00040 -0.00008 1.64079 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-7.576060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3388 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 94.015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.075690 0.000000 -0.053542 2 1 0 0.104094 0.000000 1.273117 3 1 0 1.235125 0.000000 -0.325773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.338785 0.000000 3 H 1.338785 1.958489 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.101436 2 1 0 0.000000 0.979245 -0.811486 3 1 0 0.000000 -0.979245 -0.811486 --------------------------------------------------------------------- Rotational constants (GHZ): 319.8059108 261.4687184 143.8549653 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.94993 -8.96411 -6.64716 -6.64594 -6.64331 Alpha occ. eigenvalues -- -0.98259 -0.59177 -0.49766 -0.38624 Alpha virt. eigenvalues -- 0.17388 0.21400 0.48677 0.48782 0.51007 Alpha virt. eigenvalues -- 0.53105 0.90377 0.99016 1.00996 1.02290 Alpha virt. eigenvalues -- 1.02824 1.32246 1.52640 4.28829 Condensed to atoms (all electrons): 1 2 3 1 S 15.717945 0.285747 0.285747 2 H 0.285747 0.591761 -0.022227 3 H 0.285747 -0.022227 0.591761 Mulliken charges: 1 1 S -0.289438 2 H 0.144719 3 H 0.144719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 44.0015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6839 Tot= 1.6839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9087 YY= -12.1465 ZZ= -13.7999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6237 YY= 2.1386 ZZ= 0.4851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7484 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0502 YYYY= -22.0181 ZZZZ= -24.2648 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9908 XXZZ= -8.2561 YYZZ= -6.8513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.291873219892D+01 E-N=-9.751101203777D+02 KE= 3.985457045994D+02 Symmetry A1 KE= 3.221617323488D+02 Symmetry A2 KE= 2.634928468931D-34 Symmetry B1 KE= 3.854423359588D+01 Symmetry B2 KE= 3.783973865474D+01 B after Tr= 0.119194 0.000000 0.084316 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: S H,1,B1 H,1,B2,2,A1 Variables: B1=1.33878508 B2=1.33878508 A1=94.01495075 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\H2S1\ZDANOVSKAIA\21-Mar-201 9\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivi ty\\H2S\\0,1\S,-0.0756899599,0.,-0.0535419175\H,0.1040944612,0.,1.2731 166877\H,1.2351248529,0.,-0.3257734721\\Version=EM64L-G09RevD.01\State =1-A1\HF=-398.6711766\MP2=-398.792597\RMSD=1.295e-09\RMSF=9.267e-05\Di pole=0.570492,0.,0.4035573\PG=C02V [C2(S1),SGV(H2)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:11:55 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 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; Structure from the checkpoint file: "/scratch/webmo-13362/350791/Gau-14824.chk" --- H2S --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.0756899599,0.,-0.0535419175 H,0,0.1040944612,0.,1.2731166877 H,0,1.2351248529,0.,-0.3257734721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3388 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 94.015 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.075690 0.000000 -0.053542 2 1 0 0.104094 0.000000 1.273117 3 1 0 1.235125 0.000000 -0.325773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.338785 0.000000 3 H 1.338785 1.958489 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.101436 2 1 0 0.000000 0.979245 -0.811486 3 1 0 0.000000 -0.979245 -0.811486 --------------------------------------------------------------------- Rotational constants (GHZ): 319.8059108 261.4687184 143.8549653 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 60 primitive gaussians, 23 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.9187321989 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 S 1 2.0175 1.100 0.000000 0.000000 0.101436 2 H 2 1.4430 1.100 0.000000 0.979245 -0.811486 3 H 3 1.4430 1.100 0.000000 -0.979245 -0.811486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 3.03D-02 NBF= 12 1 4 6 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/350791/Gau-14824.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3231233. 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. Inv3: Mode=1 IEnd= 798768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 364 119. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-13 for 289 286. Skip diagonalization as Alpha Fock matrix is already diagonal. Error on total polarization charges = 0.01184 SCF Done: E(RHF) = -398.671176632 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0003 ExpMin= 1.17D-01 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=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 23 NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 19152 words. Estimated scratch disk usage= 828907 words. Actual scratch disk usage= 828907 words. JobTyp=1 Pass 1: I= 6 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5069540084D-02 E2= -0.1263360494D-01 alpha-beta T2 = 0.3951457241D-01 E2= -0.9615313336D-01 beta-beta T2 = 0.5069540084D-02 E2= -0.1263360494D-01 ANorm= 0.1024526062D+01 E2 = -0.1214203432D+00 EUMP2 = -0.39879259697477D+03 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2124607. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 12. 9 vectors produced by pass 0 Test12= 1.05D-15 8.33D-09 XBig12= 4.87D+00 1.66D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.05D-15 8.33D-09 XBig12= 1.45D-01 2.01D-01. 9 vectors produced by pass 2 Test12= 1.05D-15 8.33D-09 XBig12= 1.39D-03 1.94D-02. 9 vectors produced by pass 3 Test12= 1.05D-15 8.33D-09 XBig12= 1.07D-05 1.44D-03. 9 vectors produced by pass 4 Test12= 1.05D-15 8.33D-09 XBig12= 1.25D-07 1.23D-04. 9 vectors produced by pass 5 Test12= 1.05D-15 8.33D-09 XBig12= 2.15D-10 7.24D-06. 4 vectors produced by pass 6 Test12= 1.05D-15 8.33D-09 XBig12= 4.86D-13 2.81D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 58 with 9 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 31752 In DefCFB: NBatch= 1 ICI= 9 ICA= 14 LFMax= 14 Large arrays: LIAPS= 266616 LIARS= 385434 words. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33384591 LASXX= 35820 LTotXX= 35820 LenRXX= 77346 LTotAB= 41526 MaxLAS= 55269 LenRXY= 0 NonZer= 113166 LenScr= 785920 LnRSAI= 55269 LnScr1= 785920 LExtra= 0 Total= 1704455 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5069540084D-02 E2= -0.1263360494D-01 alpha-beta T2 = 0.3951457241D-01 E2= -0.9615313336D-01 beta-beta T2 = 0.5069540084D-02 E2= -0.1263360494D-01 ANorm= 0.1448898652D+01 E2 = -0.1214203432D+00 EUMP2 = -0.39879259697477D+03 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.79D-03 Max=3.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=7.41D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-04 Max=1.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=7.69D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-06 Max=1.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.48D-07 Max=2.27D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.41D-08 Max=2.49D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.12D-09 Max=2.77D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.14D-10 Max=2.23D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-11 Max=2.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 896452. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.94993 -8.96411 -6.64716 -6.64594 -6.64331 Alpha occ. eigenvalues -- -0.98259 -0.59177 -0.49766 -0.38624 Alpha virt. eigenvalues -- 0.17388 0.21400 0.48677 0.48782 0.51007 Alpha virt. eigenvalues -- 0.53105 0.90377 0.99016 1.00996 1.02290 Alpha virt. eigenvalues -- 1.02824 1.32246 1.52640 4.28829 Condensed to atoms (all electrons): 1 2 3 1 S 15.717945 0.285747 0.285747 2 H 0.285747 0.591761 -0.022227 3 H 0.285747 -0.022227 0.591761 Mulliken charges: 1 1 S -0.289438 2 H 0.144719 3 H 0.144719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 APT charges: 1 1 S -0.149512 2 H 0.074756 3 H 0.074756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 Electronic spatial extent (au): = 44.0015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6839 Tot= 1.6839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9087 YY= -12.1465 ZZ= -13.7999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6237 YY= 2.1386 ZZ= 0.4851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7484 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0502 YYYY= -22.0181 ZZZZ= -24.2648 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.9908 XXZZ= -8.2561 YYZZ= -6.8513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.291873219892D+01 E-N=-9.751101203777D+02 KE= 3.985457045994D+02 Symmetry A1 KE= 3.221617323488D+02 Symmetry A2 KE= 2.616748072375D-34 Symmetry B1 KE= 3.854423359588D+01 Symmetry B2 KE= 3.783973865474D+01 Exact polarizability: 12.564 0.000 20.548 0.000 0.000 17.514 Approx polarizability: 9.366 0.000 15.151 0.000 0.000 12.616 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 0.0027 0.0036 25.6383 35.1742 63.8874 Low frequencies --- 1266.3290 2804.9127 2831.2976 Diagonal vibrational polarizability: 0.0000000 0.0084518 0.0536651 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 A1 A1 B2 Frequencies -- 1266.3290 2804.9127 2831.2940 Red. masses -- 1.0402 1.0351 1.0407 Frc consts -- 0.9828 4.7980 4.9153 IR Inten -- 3.0030 0.9559 2.5176 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.03 0.00 2 1 0.00 -0.49 -0.51 0.00 0.53 -0.47 0.00 -0.52 0.48 3 1 0.00 0.49 -0.51 0.00 -0.53 -0.47 0.00 -0.52 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 33.98772 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.643239 6.902322 12.545561 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 15.34824 12.54850 6.90394 Rotational constants (GHZ): 319.80591 261.46872 143.85497 Zero-point vibrational energy 41286.3 (Joules/Mol) 9.86767 (Kcal/Mol) Vibrational temperatures: 1821.96 4035.64 4073.60 (Kelvin) Zero-point correction= 0.015725 (Hartree/Particle) Thermal correction to Energy= 0.018571 Thermal correction to Enthalpy= 0.019515 Thermal correction to Gibbs Free Energy= -0.003819 Sum of electronic and zero-point Energies= -398.776872 Sum of electronic and thermal Energies= -398.774026 Sum of electronic and thermal Enthalpies= -398.773082 Sum of electronic and thermal Free Energies= -398.796416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.653 6.128 49.110 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.501 Rotational 0.889 2.981 12.578 Vibrational 9.876 0.166 0.031 Q Log10(Q) Ln(Q) Total Bot 0.571062D+02 1.756683 4.044913 Total V=0 0.976624D+09 8.989727 20.699612 Vib (Bot) 0.586033D-07 -7.232078 -16.652476 Vib (V=0) 0.100223D+01 0.000966 0.002224 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.778822D+07 6.891438 15.868123 Rotational 0.125119D+03 2.097323 4.829265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000150327 0.000000000 0.000106339 2 1 -0.000008770 0.000000000 -0.000147027 3 1 -0.000141557 0.000000000 0.000040688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150327 RMS 0.000092673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146873 RMS 0.000121003 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: R1 R2 A1 R1 0.29357 R2 -0.00179 0.29357 A1 0.00874 0.00874 0.18969 ITU= 0 Eigenvalues --- 0.18822 0.29325 0.29536 Angle between quadratic step and forces= 0.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038813 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.84D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52994 -0.00015 0.00000 -0.00050 -0.00050 2.52944 R2 2.52994 -0.00015 0.00000 -0.00050 -0.00050 2.52944 A1 1.64087 -0.00003 0.00000 -0.00010 -0.00010 1.64077 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-7.490412D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3388 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3388 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 94.015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\H2S1\ZDANOVSKAIA\21-Mar-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\H2S\\0,1\S,-0.0756899599,0.,-0.0535419175\H,0.1040944612,0.,1.2 731166877\H,1.2351248529,0.,-0.3257734721\\Version=EM64L-G09RevD.01\St ate=1-A1\HF=-398.6711766\MP2=-398.792597\RMSD=0.000e+00\RMSF=9.267e-05 \ZeroPoint=0.0157251\Thermal=0.0185706\Dipole=0.570492,0.,0.4035573\Di poleDeriv=0.0139151,0.,0.1011101,0.,-0.4049559,0.,0.1011101,0.,-0.0574 962,0.0482201,0.,-0.138869,0.,0.202478,0.,-0.0012117,0.,-0.0264296,-0. 0621353,0.,0.0377589,0.,0.202478,0.,-0.0998985,0.,0.0839258\Polar=18.5 25828,0.,12.5641372,-1.4306377,0.,19.5362493\PG=C02V [C2(S1),SGV(H2)]\ NImag=0\\0.31926987,0.,0.00008878,0.00253118,0.,0.31748217,-0.03566689 ,0.,-0.06106148,0.03364822,0.,-0.00004439,0.,0.,0.00003473,-0.02902502 ,0.,-0.28270913,0.03203936,0.,0.28987476,-0.28360298,0.,0.05853030,0.0 0201867,0.,-0.00301434,0.28158431,0.,-0.00004439,0.,0.,0.00000966,0.,0 .,0.00003473,0.02649384,0.,-0.03477304,0.02902213,0.,-0.00716563,-0.05 551597,0.,0.04193868\\-0.00015033,0.,-0.00010634,0.00000877,0.,0.00014 703,0.00014156,0.,-0.00004069\\\@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 13.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:12:09 2019.