Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350904/Gau-25274.inp" -scrdir="/scratch/webmo-13362/350904/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25275. 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; ------ HS(-1) ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 S H 1 B1 Variables: B1 1.34 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 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 --------------------------------------------------------------------- Stoichiometry HS(1-) Framework group C*V[C*(HS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.078824 2 1 0 0.000000 0.000000 -1.261176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 288.0720705 288.0720705 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 4 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 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.3185351778 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 0.078824 2 H 2 1.4430 1.100 0.000000 0.000000 -1.261176 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 3.05D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=3154340. 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= 640332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 394 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 7.06D-16 for 410 238. Error on total polarization charges = 0.02255 SCF Done: E(RHF) = -398.208146637 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0006 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 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 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 = 0.5550922552D-02 E2= -0.1353920459D-01 alpha-beta T2 = 0.3759706197D-01 E2= -0.9018741067D-01 beta-beta T2 = 0.5550922552D-02 E2= -0.1353920459D-01 ANorm= 0.1024060011D+01 E2 = -0.1172658199D+00 EUMP2 = -0.39832541245701D+03 IDoAtm=11 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=1995667. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.76D-03 Max=2.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-03 Max=6.41D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.77D-04 Max=1.35D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.10D-05 Max=1.02D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.99D-06 Max=1.72D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.84D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-08 Max=2.75D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.71D-09 Max=2.10D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.91D-10 Max=1.59D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-11 Max=8.45D-11 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -91.84421 -8.85292 -6.53714 -6.53363 -6.53363 Alpha occ. eigenvalues -- -0.84310 -0.44967 -0.29697 -0.29697 Alpha virt. eigenvalues -- 0.24672 0.49429 0.55995 0.59347 0.59347 Alpha virt. eigenvalues -- 1.01506 1.12845 1.12845 1.14978 1.14978 Alpha virt. eigenvalues -- 1.52015 4.39737 Condensed to atoms (all electrons): 1 2 1 S 16.817076 0.226303 2 H 0.226303 0.730317 Mulliken charges: 1 1 S -1.043379 2 H 0.043379 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.000000 Electronic spatial extent (au): = 46.3605 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2846 Tot= 1.2846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3295 YY= -19.3295 ZZ= -15.5801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2498 YY= -1.2498 ZZ= 2.4996 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2086 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7544 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7544 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.5574 YYYY= -30.5574 ZZZZ= -29.2059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1858 XXZZ= -10.1710 YYZZ= -10.1710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.318535177778D+00 E-N=-9.665197353760D+02 KE= 3.979734730252D+02 Symmetry A1 KE= 3.216813289743D+02 Symmetry A2 KE=-4.471482056283D-51 Symmetry B1 KE= 3.814607202543D+01 Symmetry B2 KE= 3.814607202543D+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 0.000000000 0.000000000 -0.003821979 2 1 0.000000000 0.000000000 0.003821979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821979 RMS 0.002206621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003821979 RMS 0.003821979 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 R1 0.26422 ITU= 0 Eigenvalues --- 0.26422 RFO step: Lambda=-5.52733877D-05 EMin= 2.64222482D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01022616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.67D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 0.00382 0.00000 0.01446 0.01446 2.54669 Item Value Threshold Converged? Maximum Force 0.003822 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.007231 0.001800 NO RMS Displacement 0.010226 0.001200 NO Predicted change in Energy=-2.764247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.003826 2 1 0 0.000000 0.000000 1.343826 --------------------------------------------------------------------- Stoichiometry HS(1-) Framework group C*V[C*(HS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.079274 2 1 0 0.000000 0.000000 -1.268379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 284.8095957 284.8095957 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 4 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 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.2826539495 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 0.079274 2 H 2 1.4430 1.100 0.000000 0.000000 -1.268379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 3.05D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/350904/Gau-25275.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=3154340. 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= 640332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 398 69. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-16 for 416 120. Error on total polarization charges = 0.02255 SCF Done: E(RHF) = -398.208085792 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0006 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 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 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 = 0.5554627526D-02 E2= -0.1353557966D-01 alpha-beta T2 = 0.3770558457D-01 E2= -0.9028126368D-01 beta-beta T2 = 0.5554627526D-02 E2= -0.1353557966D-01 ANorm= 0.1024116614D+01 E2 = -0.1173524230D+00 EUMP2 = -0.39832543821543D+03 IDoAtm=11 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=1995667. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.78D-03 Max=2.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-03 Max=6.32D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.81D-04 Max=1.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.13D-05 Max=1.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.92D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.69D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.24D-08 Max=2.75D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.82D-09 Max=2.11D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-10 Max=1.67D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-11 Max=8.65D-11 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 0.000000000 0.000000000 0.000231585 2 1 0.000000000 0.000000000 -0.000231585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231585 RMS 0.000133706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000231585 RMS 0.000231585 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-05 DEPred=-2.76D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D-01 4.3386D-02 Trust test= 9.32D-01 RLast= 1.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.28029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28029 RFO step: Lambda= 0.00000000D+00 EMin= 2.80291150D-01 Quartic linear search produced a step of -0.05827. Iteration 1 RMS(Cart)= 0.00059590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54669 -0.00023 -0.00084 0.00000 -0.00084 2.54585 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000232 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-9.563345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3477 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.003826 2 1 0 0.000000 0.000000 1.343826 --------------------------------------------------------------------- Stoichiometry HS(1-) Framework group C*V[C*(HS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.079274 2 1 0 0.000000 0.000000 -1.268379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 284.8095957 284.8095957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -91.84493 -8.85344 -6.53763 -6.53415 -6.53415 Alpha occ. eigenvalues -- -0.84188 -0.44876 -0.29708 -0.29708 Alpha virt. eigenvalues -- 0.24462 0.49563 0.56041 0.59334 0.59334 Alpha virt. eigenvalues -- 1.01405 1.12861 1.12861 1.14961 1.14961 Alpha virt. eigenvalues -- 1.51195 4.39676 Condensed to atoms (all electrons): 1 2 1 S 16.814748 0.227026 2 H 0.227026 0.731200 Mulliken charges: 1 1 S -1.041774 2 H 0.041774 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.000000 Electronic spatial extent (au): = 46.4502 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2716 Tot= 1.2716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3368 YY= -19.3368 ZZ= -15.5932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2479 YY= -1.2479 ZZ= 2.4957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1617 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7383 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.5639 YYYY= -30.5639 ZZZZ= -29.3971 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1880 XXZZ= -10.2082 YYZZ= -10.2082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.282653949508D+00 E-N=-9.664354131849D+02 KE= 3.979631978986D+02 Symmetry A1 KE= 3.216693650752D+02 Symmetry A2 KE= 8.942964112567D-51 Symmetry B1 KE= 3.814691641168D+01 Symmetry B2 KE= 3.814691641168D+01 B after Tr= 0.000000 0.000000 0.006380 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 Variables: B1=1.34765266 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\H1S1(1-)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\HS(-1)\\-1,1\S,0.,0.,-0.0038264749\H,0.,0.,1.3438261899\\Versi on=EM64L-G09RevD.01\State=1-SG\HF=-398.2080858\MP2=-398.3254382\RMSD=3 .996e-09\RMSF=1.337e-04\Dipole=0.,0.,0.5334467\PG=C*V [C*(H1S1)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 20:17:55 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-13362/350904/Gau-25275.chk" ------ HS(-1) ------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,-0.0038264749 H,0,0.,0.,1.3438261899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3477 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 0.000000 0.000000 -0.003826 2 1 0 0.000000 0.000000 1.343826 --------------------------------------------------------------------- Stoichiometry HS(1-) Framework group C*V[C*(HS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.079274 2 1 0 0.000000 0.000000 -1.268379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 284.8095957 284.8095957 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 4 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 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.2826539495 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 2. 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 0.079274 2 H 2 1.4430 1.100 0.000000 0.000000 -1.268379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 3.05D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/350904/Gau-25275.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=3154340. 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= 640332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 398 69. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-16 for 416 120. Error on total polarization charges = 0.02255 SCF Done: E(RHF) = -398.208085792 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0006 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 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 16 NOA= 4 NOB= 4 NVA= 12 NVB= 12 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 14040 words. Estimated scratch disk usage= 824728 words. Actual scratch disk usage= 824728 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 = 0.5554627525D-02 E2= -0.1353557966D-01 alpha-beta T2 = 0.3770558457D-01 E2= -0.9028126365D-01 beta-beta T2 = 0.5554627525D-02 E2= -0.1353557966D-01 ANorm= 0.1024116614D+01 E2 = -0.1173524230D+00 EUMP2 = -0.39832543821541D+03 G2DrvN: will do 3 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=11 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=1995667. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 9. 6 vectors produced by pass 0 Test12= 1.20D-15 1.11D-08 XBig12= 5.33D+00 2.20D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.20D-15 1.11D-08 XBig12= 1.57D-01 1.61D-01. 6 vectors produced by pass 2 Test12= 1.20D-15 1.11D-08 XBig12= 2.13D-03 2.78D-02. 6 vectors produced by pass 3 Test12= 1.20D-15 1.11D-08 XBig12= 1.11D-05 1.36D-03. 6 vectors produced by pass 4 Test12= 1.20D-15 1.11D-08 XBig12= 1.36D-07 1.26D-04. 6 vectors produced by pass 5 Test12= 1.20D-15 1.11D-08 XBig12= 4.93D-10 1.09D-05. 4 vectors produced by pass 6 Test12= 1.20D-15 1.11D-08 XBig12= 1.40D-12 6.39D-07. 1 vectors produced by pass 7 Test12= 1.20D-15 1.11D-08 XBig12= 1.81D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 41 with 6 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 = 23328 In DefCFB: NBatch= 1 ICI= 9 ICA= 12 LFMax= 12 Large arrays: LIAPS= 190512 LIARS= 301644 words. Semi-Direct transformation. ModeAB= 2 MOrb= 9 LenV= 33387048 LASXX= 25722 LTotXX= 25722 LenRXX= 25722 LTotAB= 30483 MaxLAS= 43659 LenRXY= 43659 NonZer= 51444 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 855301 MaxDsk= -1 SrtSym= F 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 = 0.5554627525D-02 E2= -0.1353557966D-01 alpha-beta T2 = 0.3770558457D-01 E2= -0.9028126365D-01 beta-beta T2 = 0.5554627525D-02 E2= -0.1353557966D-01 ANorm= 0.1448319605D+01 E2 = -0.1173524230D+00 EUMP2 = -0.39832543821541D+03 IDoAtm=11 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=4.78D-03 Max=2.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.38D-03 Max=6.32D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.81D-04 Max=1.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.13D-05 Max=1.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.92D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.69D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.24D-08 Max=2.75D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.82D-09 Max=2.11D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-10 Max=1.67D-09 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-11 Max=8.65D-11 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 3 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= 873592. 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -91.84493 -8.85344 -6.53763 -6.53415 -6.53415 Alpha occ. eigenvalues -- -0.84188 -0.44876 -0.29708 -0.29708 Alpha virt. eigenvalues -- 0.24462 0.49563 0.56041 0.59334 0.59334 Alpha virt. eigenvalues -- 1.01405 1.12861 1.12861 1.14961 1.14961 Alpha virt. eigenvalues -- 1.51195 4.39676 Condensed to atoms (all electrons): 1 2 1 S 16.814748 0.227026 2 H 0.227026 0.731200 Mulliken charges: 1 1 S -1.041774 2 H 0.041774 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.000000 APT charges: 1 1 S -0.978136 2 H -0.021864 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -1.000000 Electronic spatial extent (au): = 46.4502 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2716 Tot= 1.2716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3368 YY= -19.3368 ZZ= -15.5932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2479 YY= -1.2479 ZZ= 2.4957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1617 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7383 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7383 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.5639 YYYY= -30.5639 ZZZZ= -29.3971 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1880 XXZZ= -10.2082 YYZZ= -10.2082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.282653949508D+00 E-N=-9.664354131707D+02 KE= 3.979631978939D+02 Symmetry A1 KE= 3.216693650816D+02 Symmetry A2 KE=-4.471482056283D-51 Symmetry B1 KE= 3.814691640612D+01 Symmetry B2 KE= 3.814691640612D+01 Exact polarizability: 12.084 0.000 12.084 0.000 0.000 22.708 Approx polarizability: 8.502 0.000 8.502 0.000 0.000 16.137 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 --- -0.0055 -0.0055 0.0081 55.9052 55.9052 2724.6281 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.4137526 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 SG Frequencies -- 2724.6281 Red. masses -- 1.0386 Frc consts -- 4.5425 IR Inten -- 114.1358 Atom AN X Y Z 1 16 0.00 0.00 0.03 2 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 32.97990 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 6.336659 6.336659 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 13.66869 Rotational constant (GHZ): 284.809596 Zero-point vibrational energy 16296.9 (Joules/Mol) 3.89505 (Kcal/Mol) Vibrational temperatures: 3920.13 (Kelvin) Zero-point correction= 0.006207 (Hartree/Particle) Thermal correction to Energy= 0.008568 Thermal correction to Enthalpy= 0.009512 Thermal correction to Gibbs Free Energy= -0.011643 Sum of electronic and zero-point Energies= -398.319231 Sum of electronic and thermal Energies= -398.316871 Sum of electronic and thermal Enthalpies= -398.315926 Sum of electronic and thermal Free Energies= -398.337081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.376 4.969 44.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.412 Rotational 0.592 1.987 8.113 Vibrational 3.895 0.001 0.000 Q Log10(Q) Ln(Q) Total Bot 0.226699D+06 5.355449 12.331377 Total V=0 0.162382D+09 8.210538 18.905462 Vib (Bot) 0.139608D-02 -2.855088 -6.574084 Vib (V=0) 0.100000D+01 0.000001 0.000002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.744439D+07 6.871829 15.822971 Rotational 0.218126D+02 1.338708 3.082489 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000231585 2 1 0.000000000 0.000000000 -0.000231585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231585 RMS 0.000133706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231585 RMS 0.000231585 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 R1 0.27448 ITU= 0 Eigenvalues --- 0.27448 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54669 -0.00023 0.00000 -0.00084 -0.00084 2.54585 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000232 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-9.769630D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3477 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\H1S1(1-)\ZDANOVSKAIA\21-Mar -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31 G(d) Freq\\HS(-1)\\-1,1\S,0.,0.,-0.0038264749\H,0.,0.,1.3438261899\\Ve rsion=EM64L-G09RevD.01\State=1-SG\HF=-398.2080858\MP2=-398.3254382\RMS D=2.119e-10\RMSF=1.337e-04\ZeroPoint=0.0062072\Thermal=0.0085676\Dipol e=0.,0.,0.5334467\DipoleDeriv=-1.1515893,0.,0.,0.,-1.1515893,0.,0.,0., -0.6312295,0.1515893,0.,0.,0.,0.1515893,0.,0.,0.,-0.3687705\Polar=12.0 838753,0.,12.0838753,0.,0.,22.7082015\PG=C*V [C*(H1S1)]\NImag=0\\0.000 11556,0.,0.00011556,0.,0.,0.27448115,-0.00011556,0.,0.,0.00011556,0.,- 0.00011556,0.,0.,0.00011556,0.,0.,-0.27448115,0.,0.,0.27448115\\0.,0., -0.00023158,0.,0.,0.00023158\\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 20:18:07 2019.