Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556336/Gau-6303.inp" -scrdir="/scratch/webmo-13362/556336/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6304. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 1.05 B2 1.05 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 1.050000 3 1 0 0.989949 0.000000 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.121244 2 1 0 -0.000000 0.857321 -0.484974 3 1 0 -0.000000 -0.857321 -0.484974 --------------------------------------------------------------------- Rotational constants (GHZ): 768.2279801 341.1259214 236.2298246 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.3722751546 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 0.121244 2 H 2 1.4430 1.100 -0.000000 0.857321 -0.484974 3 H 3 1.4430 1.100 -0.000000 -0.857321 -0.484974 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.59D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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= 480000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.00D-15 for 314. Iteration 1 A*A^-1 deviation from orthogonality is 1.05D-15 for 228 155. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-15 for 154. Iteration 1 A^-1*A deviation from orthogonality is 9.71D-16 for 206 146. Error on total polarization charges = 0.00186 SCF Done: E(RB3LYP) = -76.4046086510 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14814 -0.96218 -0.49541 -0.35956 -0.28820 Alpha virt. eigenvalues -- 0.04924 0.13268 0.76363 0.77404 0.88151 Alpha virt. eigenvalues -- 0.88582 1.05840 1.16084 1.75568 1.75722 Alpha virt. eigenvalues -- 1.79234 2.19417 2.43858 3.51695 Condensed to atoms (all electrons): 1 2 3 1 O 8.348862 0.230889 0.230889 2 H 0.230889 0.379045 -0.015254 3 H 0.230889 -0.015254 0.379045 Mulliken charges: 1 1 O -0.810640 2 H 0.405320 3 H 0.405320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.1358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.2350 Tot= 2.2350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3612 YY= -3.7059 ZZ= -6.1312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6285 YY= 2.0269 ZZ= -0.3984 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2438 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3140 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.6119 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3940 YYYY= -6.1355 ZZZZ= -6.6010 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.3337 XXZZ= -2.0529 YYZZ= -1.7579 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.372275154558D+00 E-N=-1.972778377628D+02 KE= 7.555666366350D+01 Symmetry A1 KE= 6.758528636997D+01 Symmetry A2 KE= 8.369710819581D-35 Symmetry B1 KE= 4.582497630269D+00 Symmetry B2 KE= 3.388879663258D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.039865065 0.000000000 0.028188858 2 1 0.013210821 -0.000000000 -0.060966209 3 1 -0.053075886 -0.000000000 0.032777351 ------------------------------------------------------------------- Cartesian Forces: Max 0.060966209 RMS 0.033609926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060966209 RMS 0.052028462 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.39877 R2 0.00000 0.39877 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.39877 0.39877 RFO step: Lambda=-2.14755368D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16457719 RMS(Int)= 0.00781950 Iteration 2 RMS(Cart)= 0.00552098 RMS(Int)= 0.00002898 Iteration 3 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.06097 0.00000 -0.14507 -0.14507 1.83914 R2 1.98421 -0.06097 0.00000 -0.14507 -0.14507 1.83914 A1 1.91063 -0.02621 0.00000 -0.14444 -0.14444 1.76619 Item Value Threshold Converged? Maximum Force 0.060966 0.000450 NO RMS Force 0.052028 0.000300 NO Maximum Displacement 0.166674 0.001800 NO RMS Displacement 0.162798 0.001200 NO Predicted change in Energy=-1.141379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.006289 -0.000000 -0.004447 2 1 0 0.063939 -0.000000 0.966246 3 1 0 0.932299 0.000000 -0.261800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.973230 0.000000 3 H 0.973230 1.504043 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 -0.000000 0.123554 2 1 0 0.000000 0.752022 -0.494216 3 1 0 -0.000000 -0.752022 -0.494216 --------------------------------------------------------------------- Rotational constants (GHZ): 739.7638547 443.3445285 277.2106613 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0515617891 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 0.123554 2 H 2 1.4430 1.100 0.000000 0.752022 -0.494216 3 H 3 1.4430 1.100 -0.000000 -0.752022 -0.494216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556336/Gau-6304.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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= 442368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 1.03D-15 for 375 258. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 343. Iteration 1 A^-1*A deviation from orthogonality is 8.60D-16 for 192 93. Error on total polarization charges = 0.00146 SCF Done: E(RB3LYP) = -76.4162012978 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0082 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.006003650 0.000000000 0.004245221 2 1 -0.002973369 -0.000000000 -0.002162853 3 1 -0.003030281 -0.000000000 -0.002082368 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003650 RMS 0.003001915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005167148 RMS 0.003556685 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.16D-02 DEPred=-1.14D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5274D-01 Trust test= 1.02D+00 RLast= 2.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.39190 R2 -0.00687 0.39190 A1 0.01895 0.01895 0.17919 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17576 0.38846 0.39877 RFO step: Lambda=-1.92591748D-04 EMin= 1.75755750D-01 Quartic linear search produced a step of -0.00215. Iteration 1 RMS(Cart)= 0.01569298 RMS(Int)= 0.00018694 Iteration 2 RMS(Cart)= 0.00018976 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83914 -0.00237 0.00031 -0.00803 -0.00772 1.83142 R2 1.83914 -0.00237 0.00031 -0.00803 -0.00772 1.83142 A1 1.76619 0.00517 0.00031 0.02997 0.03028 1.79647 Item Value Threshold Converged? Maximum Force 0.005167 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.014463 0.001800 NO RMS Displacement 0.015601 0.001200 NO Predicted change in Energy=-9.684695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001333 -0.000000 0.000943 2 1 0 0.056622 -0.000000 0.968511 3 1 0 0.931995 0.000000 -0.269453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969146 0.000000 3 H 0.969146 1.516190 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 -0.000000 0.120754 2 1 0 -0.000000 0.758095 -0.483015 3 1 0 -0.000000 -0.758095 -0.483015 --------------------------------------------------------------------- Rotational constants (GHZ): 774.4733359 436.2693234 279.0675257 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0854023386 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 0.120754 2 H 2 1.4430 1.100 -0.000000 0.758095 -0.483015 3 H 3 1.4430 1.100 -0.000000 -0.758095 -0.483015 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556336/Gau-6304.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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= 442368. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 281 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 7.91D-16 for 382 284. Error on total polarization charges = 0.00144 SCF Done: E(RB3LYP) = -76.4162958292 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0080 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000483138 0.000000000 -0.000341630 2 1 -0.000066401 -0.000000000 0.000606350 3 1 0.000549538 -0.000000000 -0.000264720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606350 RMS 0.000348691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601574 RMS 0.000502633 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.45D-05 DEPred=-9.68D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6574D-02 Trust test= 9.76D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.40837 R2 0.00961 0.40837 A1 0.00833 0.00833 0.16876 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16821 0.39877 0.41853 RFO step: Lambda=-1.81495501D-06 EMin= 1.68208678D-01 Quartic linear search produced a step of -0.01885. Iteration 1 RMS(Cart)= 0.00135382 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.72D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83142 0.00060 0.00015 0.00128 0.00142 1.83284 R2 1.83142 0.00060 0.00015 0.00128 0.00142 1.83284 A1 1.79647 0.00018 -0.00057 0.00152 0.00095 1.79743 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.001354 0.001200 NO Predicted change in Energy=-9.425478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001275 -0.000000 0.000901 2 1 0 0.056146 -0.000000 0.969246 3 1 0 0.932529 0.000000 -0.270147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969898 0.000000 3 H 0.969898 1.517941 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.120775 2 1 0 -0.000000 0.758970 -0.483101 3 1 0 -0.000000 -0.758970 -0.483101 --------------------------------------------------------------------- Rotational constants (GHZ): 774.1978060 435.2635766 278.6199798 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0782283278 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 0.120775 2 H 2 1.4430 1.100 -0.000000 0.758970 -0.483101 3 H 3 1.4430 1.100 -0.000000 -0.758970 -0.483101 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556336/Gau-6304.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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= 442368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 358 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 8.90D-16 for 166 95. Error on total polarization charges = 0.00144 SCF Done: E(RB3LYP) = -76.4162965278 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0081 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000103476 0.000000000 0.000073168 2 1 0.000028575 -0.000000000 -0.000150164 3 1 -0.000132051 -0.000000000 0.000076995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150164 RMS 0.000083528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148307 RMS 0.000127272 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= -6.99D-07 DEPred=-9.43D-07 R= 7.41D-01 Trust test= 7.41D-01 RLast= 2.22D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.45355 R2 0.05479 0.45355 A1 0.02914 0.02914 0.17852 ITU= 0 1 1 0 Eigenvalues --- 0.17345 0.39877 0.51341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.01298822D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78593 0.21407 Iteration 1 RMS(Cart)= 0.00031150 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83284 -0.00015 -0.00030 0.00003 -0.00028 1.83257 R2 1.83284 -0.00015 -0.00030 0.00003 -0.00028 1.83257 A1 1.79743 -0.00007 -0.00020 -0.00009 -0.00029 1.79713 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.064941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9699 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9699 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 102.9849 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001275 -0.000000 0.000901 2 1 0 0.056146 -0.000000 0.969246 3 1 0 0.932529 0.000000 -0.270147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969898 0.000000 3 H 0.969898 1.517941 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 -0.000000 0.120775 2 1 0 0.000000 0.758970 -0.483101 3 1 0 -0.000000 -0.758970 -0.483101 --------------------------------------------------------------------- Rotational constants (GHZ): 774.1978060 435.2635766 278.6199798 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13895 -0.99720 -0.51400 -0.37818 -0.29528 Alpha virt. eigenvalues -- 0.07572 0.16158 0.77136 0.85975 0.88411 Alpha virt. eigenvalues -- 0.89088 1.06322 1.19991 1.72272 1.74301 Alpha virt. eigenvalues -- 1.77395 2.27751 2.57185 3.54646 Condensed to atoms (all electrons): 1 2 3 1 O 8.321838 0.250093 0.250093 2 H 0.250093 0.361789 -0.022893 3 H 0.250093 -0.022893 0.361789 Mulliken charges: 1 1 O -0.822024 2 H 0.411012 3 H 0.411012 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 19.0866 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3137 Tot= 2.3137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2120 YY= -4.1882 ZZ= -5.9359 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4333 YY= 1.5905 ZZ= -0.1572 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4610 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3876 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.3600 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2177 YYYY= -5.7571 ZZZZ= -6.2146 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.0790 XXZZ= -1.9594 YYZZ= -1.6474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.078228327775D+00 E-N=-1.987718366142D+02 KE= 7.580551317459D+01 Symmetry A1 KE= 6.764533186092D+01 Symmetry A2 KE= 4.788356130164D-35 Symmetry B1 KE= 4.573455610259D+00 Symmetry B2 KE= 3.586725703412D+00 B after Tr= -0.001686 0.000000 -0.001192 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96989812 B2=0.96989812 A1=102.98486957 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\H2O1\BESSELMAN\24-Dec-2020\0 \\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivit y\\H2O\\0,1\O,0.0012747093,0.,0.0009013556\H,0.0561455986,0.,0.9692460 996\H,0.9325291858,0.,-0.2701474552\\Version=ES64L-G16RevC.01\State=1- A1\HF=-76.4162965\RMSD=2.935e-09\RMSF=8.353e-05\Dipole=0.7432545,0.,0. 5255603\Quadrupole=0.3162443,-1.0656186,0.7493743,0.,-0.6125382,0.\PG= C02V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 2 minutes 10.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:56:24 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556336/Gau-6304.chk" --- H2O --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0012747093,0.,0.0009013556 H,0,0.0561455986,0.,0.9692460996 H,0,0.9325291858,0.,-0.2701474552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9699 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9699 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 102.9849 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.001275 -0.000000 0.000901 2 1 0 0.056146 -0.000000 0.969246 3 1 0 0.932529 0.000000 -0.270147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969898 0.000000 3 H 0.969898 1.517941 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.120775 2 1 0 0.000000 0.758970 -0.483101 3 1 0 -0.000000 -0.758970 -0.483101 --------------------------------------------------------------------- Rotational constants (GHZ): 774.1978060 435.2635766 278.6199798 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0782283278 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 -0.000000 -0.000000 0.120775 2 H 2 1.4430 1.100 0.000000 0.758970 -0.483101 3 H 3 1.4430 1.100 -0.000000 -0.758970 -0.483101 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/556336/Gau-6304.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10375001. 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= 442368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 358 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 7.87D-16 for 367 343. Error on total polarization charges = 0.00144 SCF Done: E(RB3LYP) = -76.4162965278 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=10335741. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 3.06D+00 1.24D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 2.98D-01 2.68D-01. 9 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 2.24D-03 2.07D-02. 9 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 2.07D-06 7.21D-04. 6 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 8.27D-10 1.36D-05. 2 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 4.80D-13 2.90D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 44 with 9 vectors. Isotropic polarizability for W= 0.000000 5.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13895 -0.99720 -0.51400 -0.37818 -0.29528 Alpha virt. eigenvalues -- 0.07572 0.16158 0.77136 0.85975 0.88411 Alpha virt. eigenvalues -- 0.89088 1.06322 1.19991 1.72272 1.74301 Alpha virt. eigenvalues -- 1.77395 2.27751 2.57185 3.54646 Condensed to atoms (all electrons): 1 2 3 1 O 8.321838 0.250093 0.250093 2 H 0.250093 0.361789 -0.022893 3 H 0.250093 -0.022893 0.361789 Mulliken charges: 1 1 O -0.822024 2 H 0.411012 3 H 0.411012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.584833 2 H 0.292416 3 H 0.292416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3137 Tot= 2.3137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2120 YY= -4.1882 ZZ= -5.9359 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4333 YY= 1.5905 ZZ= -0.1572 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4610 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3876 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.3600 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2177 YYYY= -5.7571 ZZZZ= -6.2146 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.0790 XXZZ= -1.9594 YYZZ= -1.6474 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.078228327775D+00 E-N=-1.987718366479D+02 KE= 7.580551319136D+01 Symmetry A1 KE= 6.764533186385D+01 Symmetry A2 KE= 4.788356084591D-35 Symmetry B1 KE= 4.573455613942D+00 Symmetry B2 KE= 3.586725713569D+00 Exact polarizability: 2.983 0.000 7.820 0.000 0.000 5.759 Approx polarizability: 3.086 0.000 8.543 0.000 0.000 6.519 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -136.2537 -0.0018 -0.0014 -0.0013 7.8111 79.5634 Low frequencies --- 1709.7979 3726.7659 3830.6549 Diagonal vibrational polarizability: 0.0000000 0.0843706 1.0021396 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1709.7979 3726.7659 3830.6531 Red. masses -- 1.0813 1.0464 1.0803 Frc consts -- 1.8625 8.5630 9.3402 IR Inten -- 106.7347 10.1167 46.0049 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.07 0.00 -0.00 0.05 -0.00 -0.07 -0.00 2 1 0.00 0.43 0.56 0.00 0.58 -0.40 -0.00 0.55 -0.44 3 1 0.00 -0.43 0.56 -0.00 -0.58 -0.40 0.00 0.55 0.44 ------------------- - 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 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.331111 4.146318 6.477429 X 0.000000 0.000000 1.000000 Y 1.000000 -0.000000 -0.000000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 37.15564 20.88936 13.37165 Rotational constants (GHZ): 774.19781 435.26358 278.61998 Zero-point vibrational energy 55430.3 (Joules/Mol) 13.24815 (Kcal/Mol) Vibrational temperatures: 2460.02 5361.98 5511.46 (Kelvin) Zero-point correction= 0.021112 (Hartree/Particle) Thermal correction to Energy= 0.023947 Thermal correction to Enthalpy= 0.024891 Thermal correction to Gibbs Free Energy= 0.003439 Sum of electronic and zero-point Energies= -76.395184 Sum of electronic and thermal Energies= -76.392350 Sum of electronic and thermal Enthalpies= -76.391405 Sum of electronic and thermal Free Energies= -76.412857 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.027 5.997 45.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.536 Vibrational 13.249 0.035 0.005 Q Log10(Q) Ln(Q) Total Bot 0.261833D-01 -1.581975 -3.642632 Total V=0 0.134582D+09 8.128988 18.717687 Vib (Bot) 0.194603D-09 -9.710850 -22.360058 Vib (V=0) 0.100026D+01 0.000113 0.000261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.447847D+02 1.651130 3.801867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000103476 0.000000000 0.000073168 2 1 0.000028575 0.000000000 -0.000150164 3 1 -0.000132051 -0.000000000 0.000076995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150164 RMS 0.000083528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148307 RMS 0.000127272 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.51328 R2 -0.00658 0.51328 A1 0.02952 0.02952 0.17717 ITU= 0 Eigenvalues --- 0.17196 0.51191 0.51986 Angle between quadratic step and forces= 18.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031229 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.49D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83284 -0.00015 0.00000 -0.00028 -0.00028 1.83257 R2 1.83284 -0.00015 0.00000 -0.00028 -0.00028 1.83257 A1 1.79743 -0.00007 0.00000 -0.00029 -0.00029 1.79713 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-5.077075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9699 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9699 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 102.9849 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.910297D+00 0.231374D+01 0.771782D+01 x 0.743254D+00 0.188916D+01 0.630157D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.525560D+00 0.133584D+01 0.445589D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.552063D+01 0.818073D+00 0.910229D+00 aniso 0.420428D+01 0.623011D+00 0.693193D+00 xx 0.644596D+01 0.955193D+00 0.106280D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.298293D+01 0.442024D+00 0.491818D+00 zx -0.971620D+00 -0.143979D+00 -0.160198D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.713300D+01 0.105700D+01 0.117607D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 -0.00000000 0.00295023 1 -1.43424629 -0.00000000 1.14411047 1 1.43424629 0.00000000 1.14411047 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.910297D+00 0.231374D+01 0.771782D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.910297D+00 0.231374D+01 0.771782D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.552063D+01 0.818073D+00 0.910229D+00 aniso 0.420428D+01 0.623011D+00 0.693193D+00 xx 0.782004D+01 0.115881D+01 0.128935D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.298293D+01 0.442024D+00 0.491818D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.575892D+01 0.853385D+00 0.949518D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\H2O1\BESSELMAN\24-Dec-2020\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\H2O\\0,1\O,0.0012747093,0.,0.0009013556\H,0.0561455986,0.,0.96924609 96\H,0.9325291858,0.,-0.2701474552\\Version=ES64L-G16RevC.01\State=1-A 1\HF=-76.4162965\RMSD=1.652e-10\RMSF=8.353e-05\ZeroPoint=0.0211123\The rmal=0.0239469\ETot=-76.3923497\HTot=-76.3914055\GTot=-76.4128572\Dipo le=0.7432545,0.,0.5255603\DipoleDeriv=-0.4647037,0.,0.038815,0.,-0.797 6451,0.,0.038815,0.,-0.4921501,0.3227307,0.,-0.0661168,0.,0.3988225,0. ,-0.0366057,0.,0.1556962,0.141973,0.,0.0273018,0.,0.3988225,0.,-0.0022 093,0.,0.3364539\Polar=6.4459634,0.,2.9829286,-0.9716199,0.,7.1330024\ Quadrupole=0.3162443,-1.0656186,0.7493743,0.,-0.6125383,0.\PG=C02V [C2 (O1),SGV(H2)]\NImag=0\\0.51852106,0.,0.00042883,-0.08361892,0.,0.57764 856,-0.05112317,0.,-0.06433188,0.05206732,0.,-0.00021442,0.,0.,0.00010 837,0.00077547,0.,-0.49696164,0.00975469,0.,0.51347877,-0.46739789,0., 0.14795080,-0.00094415,0.,-0.01053016,0.46834203,0.,-0.00021442,0.,0., 0.00010604,0.,0.,0.00010837,0.08284345,0.,-0.08068692,0.05457719,0.,-0 .01651713,-0.13742065,0.,0.09720405\\-0.00010348,0.,-0.00007317,-0.000 02858,0.,0.00015016,0.00013205,0.,-0.00007700\\\@ The archive entry for this job was punched. THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:56:32 2020.