Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350724/Gau-4463.inp" -scrdir="/scratch/webmo-13362/350724/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4464. 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 20-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; ----------------- H3O(+1) Hydronium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 0.99095 B2 0.99095 B3 0.99095 A1 111.35455 A2 111.35455 D1 124.93651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9909 estimate D2E/DX2 ! ! R2 R(1,3) 0.9909 estimate D2E/DX2 ! ! R3 R(1,4) 0.9909 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3546 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.3546 estimate D2E/DX2 ! ! A3 A(3,1,4) 111.3545 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -124.9365 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.990948 3 1 0 0.922915 0.000000 -0.360842 4 1 0 -0.528524 -0.756594 -0.360842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.990948 0.000000 3 H 0.990948 1.636798 0.000000 4 H 0.990948 1.636798 1.636798 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.081336 2 1 0 0.000000 0.945006 -0.216896 3 1 0 -0.818399 -0.472503 -0.216896 4 1 0 0.818399 -0.472503 -0.216896 --------------------------------------------------------------------- Rotational constants (GHZ): 320.6311954 320.6311954 187.1723384 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.7861616210 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4. 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 O 1 1.7500 1.100 0.000000 0.000000 0.081336 2 H 2 1.4430 1.100 0.000000 0.945006 -0.216896 3 H 3 1.4430 1.100 -0.818399 -0.472503 -0.216896 4 H 4 1.4430 1.100 0.818399 -0.472503 -0.216896 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 2.60D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3127603. 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= 570288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 323 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-13 for 417 373. Error on total polarization charges = -0.00124 SCF Done: E(RHF) = -76.4121362490 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0062 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 20 NOA= 4 NOB= 4 NVA= 16 NVB= 16 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5910343339D-02 E2= -0.2330412976D-01 alpha-beta T2 = 0.3647896985D-01 E2= -0.1405538574D+00 beta-beta T2 = 0.5910343339D-02 E2= -0.2330412976D-01 ANorm= 0.1023865058D+01 E2 = -0.1871621169D+00 EUMP2 = -0.76599298365883D+02 IDoAtm=1111 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=1944655. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.52D-03 Max=2.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.03D-03 Max=4.42D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.82D-04 Max=2.02D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-05 Max=2.00D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.69D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.95D-07 Max=2.47D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.82D-08 Max=4.13D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.69D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-10 Max=7.16D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.46D-11 Max=8.77D-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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.77300 -1.55303 -0.88506 -0.88506 -0.71380 Alpha virt. eigenvalues -- 0.12372 0.23175 0.23175 0.89656 0.89656 Alpha virt. eigenvalues -- 0.99093 1.00399 1.20906 1.20907 1.36320 Alpha virt. eigenvalues -- 1.81488 1.81490 2.24417 2.69051 2.69051 Alpha virt. eigenvalues -- 3.90655 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.035260 0.246597 0.246597 0.246597 2 H 0.246597 0.170596 -0.004439 -0.004439 3 H 0.246597 -0.004439 0.170596 -0.004439 4 H 0.246597 -0.004439 -0.004439 0.170596 Mulliken charges: 1 1 O -0.775053 2 H 0.591684 3 H 0.591684 4 H 0.591684 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.4661 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8947 Tot= 1.8947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4071 YY= -2.4071 ZZ= -6.2228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2719 YY= 1.2719 ZZ= -2.5438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8241 ZZZ= -1.0361 XYY= 0.0000 XXY= -1.8241 XXZ= -1.1231 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1231 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8599 YYYY= -2.8599 ZZZZ= -4.8245 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4471 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9533 XXZZ= -1.5458 YYZZ= -1.5458 XXYZ= 0.4471 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.378616162100D+01 E-N=-2.040714428021D+02 KE= 7.594483077495D+01 Symmetry A' KE= 7.210204512349D+01 Symmetry A" KE= 3.842785651466D+00 Density matrix has only Abelian symmetry. 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 8 -0.002346124 0.004500771 -0.001482986 2 1 0.001413960 -0.002712521 -0.003849274 3 1 -0.002874624 -0.002635540 0.002666130 4 1 0.003806787 0.000847289 0.002666130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500771 RMS 0.002839748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004481809 RMS 0.003307742 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 R3 A1 A2 R1 0.49316 R2 0.00000 0.49316 R3 0.00000 0.00000 0.49316 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01148 ITU= 0 Eigenvalues --- 0.05015 0.16000 0.16000 0.49316 0.49316 Eigenvalues --- 0.49316 RFO step: Lambda=-6.68058751D-04 EMin= 5.01518857D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02606906 RMS(Int)= 0.00149523 Iteration 2 RMS(Cart)= 0.00077905 RMS(Int)= 0.00124706 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00124706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87262 -0.00385 0.00000 -0.00780 -0.00780 1.86482 R2 1.87262 -0.00365 0.00000 -0.00738 -0.00738 1.86524 R3 1.87262 -0.00365 0.00000 -0.00738 -0.00738 1.86524 A1 1.94350 -0.00029 0.00000 -0.02959 -0.03183 1.91167 A2 1.94350 -0.00280 0.00000 -0.03332 -0.03444 1.90906 A3 1.94350 -0.00268 0.00000 -0.03258 -0.03370 1.90981 D1 -2.18055 0.00448 0.00000 0.08819 0.08636 -2.09420 Item Value Threshold Converged? Maximum Force 0.004482 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.037753 0.001800 NO RMS Displacement 0.026461 0.001200 NO Predicted change in Energy=-3.150808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.010016 0.019978 -0.006895 2 1 0 0.004915 -0.010755 0.979332 3 1 0 0.914220 -0.010553 -0.352014 4 1 0 -0.514728 -0.755263 -0.351159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.986819 0.000000 3 H 0.987041 1.612240 0.000000 4 H 0.987041 1.610753 1.611361 0.000000 Stoichiometry H3O(1+) Framework group C1[X(H3O)] Deg. of freedom 6 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(O1),3SGV(H1)] New FWG=C01 [X(H3O1)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000059 0.000170 0.089839 2 1 0 0.692053 0.621615 -0.239704 3 1 0 -0.885096 0.287071 -0.239776 4 1 0 0.193512 -0.910045 -0.239235 --------------------------------------------------------------------- Rotational constants (GHZ): 319.2393256 318.6750605 193.1066964 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 21 symmetry adapted basis functions of A symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8531144526 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 4. 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 O 1 1.7500 1.100 -0.000059 0.000170 0.089839 2 H 2 1.4430 1.100 0.692053 0.621615 -0.239704 3 H 3 1.4430 1.100 -0.885096 0.287071 -0.239776 4 H 4 1.4430 1.100 0.193512 -0.910045 -0.239235 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.90D-02 NBF= 21 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/350724/Gau-4464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.913505 0.000217 0.000202 0.406828 Ang= 48.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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 canonical form, NReq=3128967. 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= 575532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 161. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 429 57. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 136. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-11 for 362 313. Error on total polarization charges = -0.00121 SCF Done: E(RHF) = -76.4127155147 A.U. after 9 cycles NFock= 9 Conv=0.73D-09 -V/T= 2.0058 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 20 NOA= 4 NOB= 4 NVA= 16 NVB= 16 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5892097413D-02 E2= -0.2326657703D-01 alpha-beta T2 = 0.3638498408D-01 E2= -0.1404216404D+00 beta-beta T2 = 0.5892097413D-02 E2= -0.2326657703D-01 ANorm= 0.1023801338D+01 E2 = -0.1869547944D+00 EUMP2 = -0.76599670309154D+02 IDoAtm=1111 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 canonical form, NReq=1947746. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.51D-03 Max=2.12D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=4.32D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=1.86D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-05 Max=1.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.54D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.81D-07 Max=2.86D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.67D-08 Max=4.08D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.52D-09 Max=1.76D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.68D-10 Max=6.94D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.52D-11 Max=8.91D-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=0 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 8 -0.001535319 0.002805406 -0.001097328 2 1 0.000446744 -0.000498195 0.001261931 3 1 0.001099266 -0.000702467 0.000118361 4 1 -0.000010691 -0.001604744 -0.000282965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002805406 RMS 0.001219396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325695 RMS 0.000980432 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= -3.72D-04 DEPred=-3.15D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1411D-01 Trust test= 1.18D+00 RLast= 1.05D-01 DXMaxT set to 3.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52108 R2 0.02420 0.51406 R3 0.02716 0.02356 0.51957 A1 -0.02763 -0.02615 -0.02613 0.12310 A2 -0.00807 -0.00863 -0.00730 -0.03981 0.12677 A3 -0.01205 -0.01219 -0.01113 -0.03897 -0.03438 D1 -0.02652 -0.02364 -0.02557 0.00702 -0.00664 A3 D1 A3 0.12488 D1 -0.00379 0.03091 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03749 0.15509 0.16034 0.49309 0.49316 Eigenvalues --- 0.56874 RFO step: Lambda=-5.26209830D-05 EMin= 3.74850325D-02 Quartic linear search produced a step of 0.31155. Iteration 1 RMS(Cart)= 0.01116564 RMS(Int)= 0.00067992 Iteration 2 RMS(Cart)= 0.00019567 RMS(Int)= 0.00064704 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86482 0.00132 -0.00243 0.00525 0.00282 1.86764 R2 1.86524 0.00101 -0.00230 0.00435 0.00205 1.86729 R3 1.86524 0.00133 -0.00230 0.00518 0.00288 1.86812 A1 1.91167 -0.00026 -0.00992 -0.00757 -0.01866 1.89301 A2 1.90906 -0.00046 -0.01073 -0.00328 -0.01456 1.89451 A3 1.90981 -0.00083 -0.01050 -0.00645 -0.01750 1.89231 D1 -2.09420 0.00111 0.02690 0.01519 0.04111 -2.05308 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.018682 0.001800 NO RMS Displacement 0.011243 0.001200 NO Predicted change in Energy=-2.821537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015670 0.029864 -0.010394 2 1 0 0.008154 -0.014700 0.976626 3 1 0 0.911848 -0.015227 -0.348138 4 1 0 -0.509942 -0.756531 -0.348829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988313 0.000000 3 H 0.988127 1.603640 0.000000 4 H 0.988565 1.604857 1.603440 0.000000 Stoichiometry H3O(1+) Framework group C1[X(H3O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000082 -0.000092 0.094169 2 1 0 0.830893 -0.408914 -0.251344 3 1 0 -0.061040 0.923796 -0.250923 4 1 0 -0.770511 -0.514143 -0.251083 --------------------------------------------------------------------- Rotational constants (GHZ): 316.2238847 315.6581024 194.9101591 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 21 symmetry adapted basis functions of A symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8399004727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 4. 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 O 1 1.7500 1.100 0.000082 -0.000092 0.094169 2 H 2 1.4430 1.100 0.830893 -0.408914 -0.251344 3 H 3 1.4430 1.100 -0.061040 0.923796 -0.250923 4 H 4 1.4430 1.100 -0.770511 -0.514143 -0.251083 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.90D-02 NBF= 21 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/350724/Gau-4464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827939 -0.000357 -0.000128 0.560818 Ang= -68.22 deg. Keep R1 ints in memory in canonical form, NReq=3119643. 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= 552123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 336 63. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 143. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 327 318. Error on total polarization charges = -0.00106 SCF Done: E(RHF) = -76.4124769326 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0058 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 20 NOA= 4 NOB= 4 NVA= 16 NVB= 16 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5907525524D-02 E2= -0.2329512812D-01 alpha-beta T2 = 0.3651977254D-01 E2= -0.1406514801D+00 beta-beta T2 = 0.5907525524D-02 E2= -0.2329512812D-01 ANorm= 0.1023882231D+01 E2 = -0.1872417364D+00 EUMP2 = -0.76599718668968D+02 IDoAtm=1111 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 canonical form, NReq=1930557. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.55D-03 Max=2.07D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=4.23D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.81D-04 Max=1.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-05 Max=1.99D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.50D-06 Max=1.87D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.73D-07 Max=2.99D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.68D-08 Max=4.06D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.56D-09 Max=1.73D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.72D-10 Max=7.02D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-11 Max=9.00D-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=0 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 8 0.000379271 -0.000549835 0.000058287 2 1 -0.000341564 0.000316450 0.000713855 3 1 0.000816319 0.000518611 -0.000430214 4 1 -0.000854026 -0.000285226 -0.000341928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854026 RMS 0.000518331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878911 RMS 0.000666111 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.84D-05 DEPred=-2.82D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 5.2826D-01 1.5228D-01 Trust test= 1.71D+00 RLast= 5.08D-02 DXMaxT set to 3.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51590 R2 0.02113 0.51379 R3 0.02206 0.02076 0.51456 A1 -0.02313 -0.02263 -0.02139 0.11765 A2 -0.00253 -0.00214 -0.00114 -0.04540 0.12429 A3 -0.00333 -0.00078 -0.00144 -0.04543 -0.03374 D1 -0.03569 -0.03662 -0.03594 0.01354 -0.00901 A3 D1 A3 0.13254 D1 -0.01546 0.04758 ITU= 1 1 0 Eigenvalues --- 0.04502 0.15762 0.16465 0.49312 0.49374 Eigenvalues --- 0.56004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.74131022D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65048 0.34952 Iteration 1 RMS(Cart)= 0.00459457 RMS(Int)= 0.00006122 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00005581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86764 0.00070 -0.00099 0.00161 0.00062 1.86826 R2 1.86729 0.00088 -0.00072 0.00164 0.00092 1.86821 R3 1.86812 0.00078 -0.00101 0.00172 0.00071 1.86883 A1 1.89301 0.00009 0.00652 -0.00023 0.00639 1.89940 A2 1.89451 0.00029 0.00509 -0.00009 0.00505 1.89956 A3 1.89231 0.00080 0.00611 0.00110 0.00726 1.89958 D1 -2.05308 -0.00072 -0.01437 -0.00028 -0.01457 -2.06766 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.006538 0.001800 NO RMS Displacement 0.004588 0.001200 NO Predicted change in Energy=-1.006932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013693 0.026404 -0.009360 2 1 0 0.006975 -0.013170 0.978273 3 1 0 0.913638 -0.013170 -0.349726 4 1 0 -0.512529 -0.756658 -0.349923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988641 0.000000 3 H 0.988614 1.607986 0.000000 4 H 0.988942 1.608341 1.608331 0.000000 Stoichiometry H3O(1+) Framework group C1[X(H3O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000030 0.000005 0.092675 2 1 0 0.474616 -0.797927 -0.247154 3 1 0 0.453786 0.809924 -0.247169 4 1 0 -0.928643 -0.012036 -0.247074 --------------------------------------------------------------------- Rotational constants (GHZ): 316.5462386 316.3962401 193.8838481 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 21 symmetry adapted basis functions of A symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8321222978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 4. 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 O 1 1.7500 1.100 0.000030 0.000005 0.092675 2 H 2 1.4430 1.100 0.474616 -0.797927 -0.247154 3 H 3 1.4430 1.100 0.453786 0.809924 -0.247169 4 H 4 1.4430 1.100 -0.928643 -0.012036 -0.247074 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.90D-02 NBF= 21 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/350724/Gau-4464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958766 0.000222 0.000044 0.284196 Ang= 33.02 deg. Keep R1 ints in memory in canonical form, NReq=3121701. 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= 557283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 370 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-14 for 403 369. Error on total polarization charges = -0.00116 SCF Done: E(RHF) = -76.4124841306 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0059 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 20 NOA= 4 NOB= 4 NVA= 16 NVB= 16 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5908175984D-02 E2= -0.2329655150D-01 alpha-beta T2 = 0.3651824281D-01 E2= -0.1406449648D+00 beta-beta T2 = 0.5908175984D-02 E2= -0.2329655150D-01 ANorm= 0.1023882120D+01 E2 = -0.1872380678D+00 EUMP2 = -0.76599722198321D+02 IDoAtm=1111 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 canonical form, NReq=1934347. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.54D-03 Max=2.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=4.27D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.81D-04 Max=1.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-05 Max=2.00D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.53D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.78D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.71D-08 Max=4.09D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.58D-09 Max=1.76D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-10 Max=7.08D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.51D-11 Max=8.94D-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=0 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 8 -0.000301197 -0.000077909 -0.000215343 2 1 -0.000002913 0.000030965 0.000439536 3 1 0.000332161 -0.000005001 -0.000224522 4 1 -0.000028051 0.000051944 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439536 RMS 0.000204445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433933 RMS 0.000223933 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.53D-06 DEPred=-1.01D-05 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.83D-02 DXMaxT set to 3.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46663 R2 -0.03037 0.46212 R3 -0.01305 -0.00984 0.51244 A1 -0.00660 -0.00648 -0.00477 0.11290 A2 0.00042 0.00070 0.00626 -0.04501 0.12562 A3 -0.01316 -0.00632 0.01107 -0.04315 -0.03204 D1 -0.01000 -0.01191 -0.02538 0.00804 -0.00899 A3 D1 A3 0.14289 D1 -0.01387 0.03477 ITU= 0 1 1 0 Eigenvalues --- 0.04094 0.15822 0.17080 0.43131 0.49449 Eigenvalues --- 0.51753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59626127D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26411 -0.20891 -0.05520 Iteration 1 RMS(Cart)= 0.00086948 RMS(Int)= 0.00001363 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86826 0.00043 0.00032 0.00071 0.00103 1.86929 R2 1.86821 0.00039 0.00036 0.00057 0.00093 1.86914 R3 1.86883 -0.00002 0.00035 -0.00050 -0.00015 1.86868 A1 1.89940 0.00004 0.00066 0.00049 0.00112 1.90053 A2 1.89956 0.00004 0.00053 0.00021 0.00073 1.90029 A3 1.89958 0.00000 0.00095 -0.00052 0.00042 1.90000 D1 -2.06766 -0.00008 -0.00158 -0.00042 -0.00201 -2.06967 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000224 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-4.892767D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9886 -DE/DX = 0.0004 ! ! R2 R(1,3) 0.9886 -DE/DX = 0.0004 ! ! R3 R(1,4) 0.9889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8277 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8365 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.8376 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.4679 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013693 0.026404 -0.009360 2 1 0 0.006975 -0.013170 0.978273 3 1 0 0.913638 -0.013170 -0.349726 4 1 0 -0.512529 -0.756658 -0.349923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988641 0.000000 3 H 0.988614 1.607986 0.000000 4 H 0.988942 1.608341 1.608331 0.000000 Stoichiometry H3O(1+) Framework group C1[X(H3O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000030 0.000005 0.092675 2 1 0 0.474616 -0.797927 -0.247154 3 1 0 0.453786 0.809924 -0.247169 4 1 0 -0.928643 -0.012036 -0.247074 --------------------------------------------------------------------- Rotational constants (GHZ): 316.5462386 316.3962401 193.8838481 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.77664 -1.55953 -0.88468 -0.88460 -0.72287 Alpha virt. eigenvalues -- 0.12500 0.23103 0.23112 0.88698 0.88700 Alpha virt. eigenvalues -- 1.00150 1.01387 1.20702 1.20708 1.38800 Alpha virt. eigenvalues -- 1.80877 1.80879 2.20569 2.70099 2.70140 Alpha virt. eigenvalues -- 3.89835 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023735 0.247390 0.247395 0.247316 2 H 0.247390 0.173265 -0.004614 -0.004612 3 H 0.247395 -0.004614 0.173262 -0.004612 4 H 0.247316 -0.004612 -0.004612 0.173211 Mulliken charges: 1 1 O -0.765836 2 H 0.588571 3 H 0.588568 4 H 0.588697 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.4554 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.0001 Z= -2.1333 Tot= 2.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5584 YY= -2.5608 ZZ= -6.0710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1717 YY= 1.1692 ZZ= -2.3409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7166 YYY= 0.0665 ZZZ= -1.1952 XYY= 1.7136 XXY= -0.0667 XXZ= -1.2398 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0252 YYYY= -3.0280 ZZZZ= -4.8936 XXXY= 0.0001 XXXZ= 0.4814 YYYX= -0.0001 YYYZ= -0.0187 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -1.0094 XXZZ= -1.4989 YYZZ= -1.4987 XXYZ= 0.0187 YYXZ= -0.4810 ZZXY= 0.0000 N-N= 1.383212229781D+01 E-N=-2.041454688899D+02 KE= 7.596576044552D+01 B after Tr= 0.016463 -0.031755 0.011253 Rot= 1.000000 0.000011 -0.000001 -0.000017 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=0.98864078 B2=0.98861384 B3=0.98894248 A1=108.82772249 A2=108.83649449 D1=118.47414259 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\H3O1(1+)\ZDANOVSKAIA\20-Mar -2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connec tivity\\H3O(+1) Hydronium\\1,1\O,-0.0136908756,0.0264056266,-0.0093585 091\H,0.0069767852,-0.013169154,0.9782736519\H,0.9136396508,-0.0131684 063,-0.3497249547\H,-0.5125275673,-0.7566562275,-0.3499217451\\Version =EM64L-G09RevD.01\State=1-A\HF=-76.4124841\MP2=-76.5997222\RMSD=3.071e -09\RMSF=2.044e-04\Dipole=0.3636427,-0.6983385,0.2482922\PG=C01 [X(H3O 1)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:40:34 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-13362/350724/Gau-4464.chk" ----------------- H3O(+1) Hydronium ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.0136927226,0.0264042894,-0.0093595552 H,0,0.0069749382,-0.0131704912,0.9782726058 H,0,0.9136378038,-0.0131697436,-0.3497260008 H,0,-0.5125294143,-0.7566575647,-0.3499227912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9889 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8277 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8365 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 108.8376 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -118.4679 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 8 0 -0.013693 0.026404 -0.009360 2 1 0 0.006975 -0.013170 0.978273 3 1 0 0.913638 -0.013170 -0.349726 4 1 0 -0.512529 -0.756658 -0.349923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988641 0.000000 3 H 0.988614 1.607986 0.000000 4 H 0.988942 1.608341 1.608331 0.000000 Stoichiometry H3O(1+) Framework group C1[X(H3O)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000030 0.000005 0.092675 2 1 0 0.474616 -0.797927 -0.247154 3 1 0 0.453786 0.809924 -0.247169 4 1 0 -0.928643 -0.012036 -0.247074 --------------------------------------------------------------------- Rotational constants (GHZ): 316.5462386 316.3962401 193.8838481 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 21 symmetry adapted basis functions of A symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8321222978 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 4. 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 O 1 1.7500 1.100 0.000030 0.000005 0.092675 2 H 2 1.4430 1.100 0.474616 -0.797927 -0.247154 3 H 3 1.4430 1.100 0.453786 0.809924 -0.247169 4 H 4 1.4430 1.100 -0.928643 -0.012036 -0.247074 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.90D-02 NBF= 21 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/350724/Gau-4464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3121701. 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= 557283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 370 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 164. Iteration 1 A^-1*A deviation from orthogonality is 4.65D-14 for 403 369. Error on total polarization charges = -0.00116 SCF Done: E(RHF) = -76.4124841306 A.U. after 1 cycles NFock= 1 Conv=0.98D-10 -V/T= 2.0059 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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: 2 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 20 NOA= 4 NOB= 4 NVA= 16 NVB= 16 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 7600 words. Estimated scratch disk usage= 823846 words. Actual scratch disk usage= 823846 words. JobTyp=1 Pass 1: I= 2 to 5 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 = 0.5908175984D-02 E2= -0.2329655150D-01 alpha-beta T2 = 0.3651824281D-01 E2= -0.1406449648D+00 beta-beta T2 = 0.5908175984D-02 E2= -0.2329655150D-01 ANorm= 0.1023882120D+01 E2 = -0.1872380678D+00 EUMP2 = -0.76599722198313D+02 G2DrvN: will do 5 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=1111 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 canonical form, NReq=1934347. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 5.33D-16 6.67D-09 XBig12= 8.34D-01 5.45D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.33D-16 6.67D-09 XBig12= 2.47D-02 9.47D-02. 12 vectors produced by pass 2 Test12= 5.33D-16 6.67D-09 XBig12= 1.15D-04 4.12D-03. 12 vectors produced by pass 3 Test12= 5.33D-16 6.67D-09 XBig12= 1.28D-07 1.96D-04. 12 vectors produced by pass 4 Test12= 5.33D-16 6.67D-09 XBig12= 2.01D-10 9.16D-06. 9 vectors produced by pass 5 Test12= 5.33D-16 6.67D-09 XBig12= 1.12D-13 2.03D-07. 1 vectors produced by pass 6 Test12= 5.33D-16 6.67D-09 XBig12= 2.53D-16 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 70 with 12 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 = 12800 In DefCFB: NBatch= 1 ICI= 5 ICA= 16 LFMax= 16 Large arrays: LIAPS= 141120 LIARS= 176400 words. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33386748 LASXX= 18055 LTotXX= 18055 LenRXX= 18055 LTotAB= 20745 MaxLAS= 24255 LenRXY= 24255 NonZer= 36110 LenScr= 785920 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 828230 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5908175984D-02 E2= -0.2329655150D-01 alpha-beta T2 = 0.3651824281D-01 E2= -0.1406449648D+00 beta-beta T2 = 0.5908175984D-02 E2= -0.2329655150D-01 ANorm= 0.1447987980D+01 E2 = -0.1872380678D+00 EUMP2 = -0.76599722198313D+02 IDoAtm=1111 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=5.54D-03 Max=2.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.01D-03 Max=4.27D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.81D-04 Max=1.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-05 Max=2.00D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.53D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.78D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.71D-08 Max=4.09D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.58D-09 Max=1.76D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-10 Max=7.08D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.51D-11 Max=8.94D-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 5 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= 30 NAB= 15 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 (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.77664 -1.55953 -0.88468 -0.88460 -0.72287 Alpha virt. eigenvalues -- 0.12500 0.23103 0.23112 0.88698 0.88700 Alpha virt. eigenvalues -- 1.00150 1.01387 1.20702 1.20708 1.38800 Alpha virt. eigenvalues -- 1.80877 1.80879 2.20569 2.70099 2.70140 Alpha virt. eigenvalues -- 3.89835 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023735 0.247390 0.247395 0.247316 2 H 0.247390 0.173265 -0.004614 -0.004612 3 H 0.247395 -0.004614 0.173262 -0.004612 4 H 0.247316 -0.004612 -0.004612 0.173211 Mulliken charges: 1 1 O -0.765836 2 H 0.588571 3 H 0.588568 4 H 0.588697 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 APT charges: 1 1 O -0.528897 2 H 0.509798 3 H 0.509725 4 H 0.509375 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.4554 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= -0.0001 Z= -2.1333 Tot= 2.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5584 YY= -2.5608 ZZ= -6.0710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1717 YY= 1.1692 ZZ= -2.3409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7166 YYY= 0.0665 ZZZ= -1.1952 XYY= 1.7136 XXY= -0.0667 XXZ= -1.2398 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2393 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0252 YYYY= -3.0280 ZZZZ= -4.8936 XXXY= 0.0001 XXXZ= 0.4814 YYYX= -0.0001 YYYZ= -0.0187 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -1.0094 XXZZ= -1.4989 YYZZ= -1.4987 XXYZ= 0.0187 YYXZ= -0.4810 ZZXY= 0.0000 N-N= 1.383212229781D+01 E-N=-2.041454688903D+02 KE= 7.596576044612D+01 Exact polarizability: 5.745 0.000 5.742 0.000 0.000 3.404 Approx polarizability: 4.427 0.000 4.425 0.000 0.000 2.768 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -200.0171 -93.9745 0.0016 0.0017 0.0019 138.5262 Low frequencies --- 1117.7655 1749.1379 1753.7150 Diagonal vibrational polarizability: 2.2442875 2.2312164 12.0247111 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 1117.7271 1749.1308 1753.6808 Red. masses -- 1.1637 1.0613 1.0613 Frc consts -- 0.8566 1.9131 1.9231 IR Inten -- 550.3289 132.4050 132.1788 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.10 -0.06 0.01 0.00 -0.01 -0.06 0.00 2 1 -0.10 0.17 -0.54 0.45 0.37 -0.15 0.49 0.17 0.17 3 1 -0.09 -0.17 -0.54 0.62 -0.39 -0.07 -0.27 0.00 -0.22 4 1 0.20 0.00 -0.54 -0.13 -0.16 0.23 -0.04 0.75 0.05 4 5 6 A A A Frequencies -- 3554.9369 3646.1818 3657.1197 Red. masses -- 1.0236 1.0846 1.0850 Frc consts -- 7.6219 8.4953 8.5496 IR Inten -- 83.5930 529.5891 533.9714 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.03 0.07 -0.01 0.00 0.01 0.07 0.00 2 1 0.27 -0.46 -0.16 -0.26 0.44 0.18 0.31 -0.51 -0.22 3 1 0.25 0.44 -0.15 -0.16 -0.30 0.12 -0.35 -0.63 0.26 4 1 -0.61 -0.01 -0.19 -0.71 -0.01 -0.26 -0.08 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 19.01839 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.701351 5.704054 9.308363 X 1.000000 -0.000001 -0.000013 Y 0.000001 1.000000 -0.000002 Z 0.000013 0.000002 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 15.19181 15.18461 9.30495 Rotational constants (GHZ): 316.54624 316.39624 193.88385 Zero-point vibrational energy 92583.6 (Joules/Mol) 22.12802 (Kcal/Mol) Vibrational temperatures: 1608.16 2516.61 2523.15 5114.75 5246.04 (Kelvin) 5261.77 Zero-point correction= 0.035263 (Hartree/Particle) Thermal correction to Energy= 0.038122 Thermal correction to Enthalpy= 0.039067 Thermal correction to Gibbs Free Energy= 0.016110 Sum of electronic and zero-point Energies= -76.564459 Sum of electronic and thermal Energies= -76.561600 Sum of electronic and thermal Enthalpies= -76.560656 Sum of electronic and thermal Free Energies= -76.583612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.922 6.287 48.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.771 Rotational 0.889 2.981 13.479 Vibrational 22.145 0.326 0.066 Q Log10(Q) Ln(Q) Total Bot 0.388875D-07 -7.410190 -17.062594 Total V=0 0.645273D+09 8.809743 20.285184 Vib (Bot) 0.605661D-16 -16.217770 -37.342796 Vib (V=0) 0.100499D+01 0.002164 0.004982 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.325999D+07 6.513216 14.997234 Rotational 0.196954D+03 2.294364 5.282968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000301198 -0.000077909 -0.000215343 2 1 -0.000002913 0.000030965 0.000439536 3 1 0.000332161 -0.000005001 -0.000224522 4 1 -0.000028051 0.000051944 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439536 RMS 0.000204445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433933 RMS 0.000223933 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 R3 A1 A2 R1 0.47165 R2 0.00114 0.47266 R3 0.00104 0.00109 0.46855 A1 0.00491 0.00508 -0.00430 0.05967 A2 0.01194 -0.00097 0.01353 -0.04604 0.13266 A3 -0.00038 0.01196 0.01325 -0.04584 -0.02351 D1 -0.01252 -0.01240 -0.01017 -0.01907 -0.00720 A3 D1 A3 0.13237 D1 -0.00728 0.03122 ITU= 0 Eigenvalues --- 0.04454 0.15280 0.15554 0.46887 0.47148 Eigenvalues --- 0.47555 Angle between quadratic step and forces= 44.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064251 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86826 0.00043 0.00000 0.00086 0.00086 1.86912 R2 1.86821 0.00039 0.00000 0.00078 0.00078 1.86898 R3 1.86883 -0.00002 0.00000 -0.00010 -0.00010 1.86873 A1 1.89940 0.00004 0.00000 0.00075 0.00075 1.90015 A2 1.89956 0.00004 0.00000 0.00050 0.00050 1.90005 A3 1.89958 0.00000 0.00000 0.00023 0.00023 1.89981 D1 -2.06766 -0.00008 0.00000 -0.00132 -0.00132 -2.06897 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000224 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-4.200466D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9886 -DE/DX = 0.0004 ! ! R2 R(1,3) 0.9886 -DE/DX = 0.0004 ! ! R3 R(1,4) 0.9889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8277 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8365 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.8376 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.4679 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\H3O1(1+)\ZDANOVSKAIA\20-Mar -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31 G(d) Freq\\H3O(+1) Hydronium\\1,1\O,-0.0136927226,0.0264042894,-0.0093 595552\H,0.0069749382,-0.0131704912,0.9782726058\H,0.9136378038,-0.013 1697436,-0.3497260008\H,-0.5125294143,-0.7566575647,-0.3499227912\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-76.4124841\MP2=-76.5997222\RMSD=9. 758e-11\RMSF=2.044e-04\ZeroPoint=0.0352632\Thermal=0.0381225\Dipole=0. 3636426,-0.6983385,0.2482922\DipoleDeriv=-0.5474615,-0.0495619,0.01801 45,-0.0495367,-0.4778314,-0.0337215,0.0180198,-0.0336418,-0.5613982,0. 4280343,-0.0310674,-0.0199555,-0.0311554,0.4714852,0.0385963,-0.013286 7,0.0245618,0.6298731,0.591636,0.0117558,-0.0772316,0.0245185,0.471353 3,-0.0430971,-0.0841665,-0.0379688,0.4661851,0.5277913,0.0688735,0.079 1726,0.0561736,0.5349929,0.0382223,0.0794334,0.0470488,0.4653401\Polar =5.2889717,0.8727812,4.0716558,-0.3094071,0.5959067,5.5312353\PG=C01 [ X(H3O1)]\NImag=0\\0.61866837,0.17836420,0.36670066,-0.06441393,0.12244 269,0.66861282,-0.06516081,-0.02318127,-0.02538195,0.05549254,-0.02335 184,-0.03373567,0.05014075,0.01770661,0.03097338,-0.00011519,0.0017442 3,-0.45269471,0.00418233,-0.00976414,0.47212548,-0.41073846,-0.0064817 1,0.13463425,0.00703996,0.00324942,-0.00189293,0.42076637,0.03821148,- 0.03395952,-0.04054993,-0.00109106,-0.00105020,0.00384868,-0.00309453, 0.03099683,0.10906709,-0.02284906,-0.10806191,0.04470525,-0.00264201,- 0.00944974,-0.13864567,0.02067967,0.10819166,-0.14276909,-0.14870121,- 0.04483837,0.00262831,0.00239581,-0.00217420,-0.01706786,-0.03402590,- 0.01512667,0.15720864,-0.19322384,-0.29900547,-0.13203351,0.00656572,0 .00381249,0.00417124,0.00632681,0.00401289,0.00481141,0.18033130,0.291 18009,-0.04453797,-0.10133785,-0.10785620,-0.02350563,-0.03773459,-0.0 0998103,0.00590436,0.01602158,0.00931999,0.06213924,0.12305087,0.10851 724\\0.00030120,0.00007791,0.00021534,0.00000291,-0.00003097,-0.000439 54,-0.00033216,0.00000500,0.00022452,0.00002805,-0.00005194,-0.0000003 3\\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 19:40:44 2019.