Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262304/Gau-266469.inp" -scrdir="/scratch/webmo-1704971/262304/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 266470. 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-May-2025 ****************************************** ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 (MeOH) ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96319 B2 0.96319 A1 105.24328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 estimate D2E/DX2 ! ! R2 R(1,3) 0.9632 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.2433 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 0.963191 3 1 0 0.929304 0.000000 -0.253240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963191 0.000000 3 H 0.963191 1.530788 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 0.116946 2 1 0 -0.000000 0.765394 -0.467784 3 1 0 -0.000000 -0.765394 -0.467784 --------------------------------------------------------------------- Rotational constants (GHZ): 825.7274297 427.9883558 281.8834453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1360895029 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.116946 2 H 2 1.4430 1.100 -0.000000 0.765394 -0.467784 3 H 3 1.4430 1.100 -0.000000 -0.765394 -0.467784 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.05D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1747341. 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= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 286 99. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-16 for 194 4. Error on total polarization charges = 0.00656 SCF Done: E(RB3LYP) = -76.4668665643 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13442 -1.02174 -0.54155 -0.40313 -0.32728 Alpha virt. eigenvalues -- 0.03049 0.11067 0.13753 0.14324 0.16551 Alpha virt. eigenvalues -- 0.20385 0.47993 0.49732 0.91540 0.93828 Alpha virt. eigenvalues -- 0.98544 1.12932 1.14257 1.26654 1.26711 Alpha virt. eigenvalues -- 1.64873 1.68799 1.71144 2.03891 2.03982 Alpha virt. eigenvalues -- 2.31264 2.39591 2.50601 2.84600 2.96216 Alpha virt. eigenvalues -- 4.91896 5.35083 5.83529 6.76172 6.78639 Alpha virt. eigenvalues -- 6.85436 6.91043 7.08626 49.83636 Condensed to atoms (all electrons): 1 2 3 1 O 7.973590 0.317999 0.317999 2 H 0.317999 0.395512 -0.018306 3 H 0.317999 -0.018306 0.395512 Mulliken charges: 1 1 O -0.609589 2 H 0.304794 3 H 0.304794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3292 Tot= 2.3292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8902 YY= -4.3193 ZZ= -6.4877 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6578 YY= 1.9131 ZZ= -0.2553 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.7889 XYY= -0.0000 XXY= 0.0000 XXZ= -0.5137 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.5651 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8701 YYYY= -6.2968 ZZZZ= -8.0387 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6770 XXZZ= -2.7090 YYZZ= -2.0359 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.136089502885D+00 E-N=-1.991730853652D+02 KE= 7.620698153155D+01 Symmetry A1 KE= 6.800535696331D+01 Symmetry A2 KE= 4.131444673335D-34 Symmetry B1 KE= 4.502529023338D+00 Symmetry B2 KE= 3.699095544907D+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 -0.002242705 0.000000000 -0.001713335 2 1 0.000840907 -0.000000000 0.001223762 3 1 0.001401797 -0.000000000 0.000489573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242705 RMS 0.001172589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530592 RMS 0.001333904 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 0.54793 R2 0.00000 0.54793 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.54793 0.54793 RFO step: Lambda=-2.01083467D-05 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00483970 RMS(Int)= 0.00001829 Iteration 2 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82017 0.00122 0.00000 0.00223 0.00223 1.82240 R2 1.82017 0.00122 0.00000 0.00223 0.00223 1.82240 A1 1.83684 -0.00153 0.00000 -0.00956 -0.00956 1.82728 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.004849 0.001200 NO Predicted change in Energy=-1.005417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002318 -0.000000 -0.001771 2 1 0 0.002294 -0.000000 0.962591 3 1 0 0.929328 0.000000 -0.250869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964373 0.000000 3 H 0.964373 1.527049 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 0.117821 2 1 0 -0.000000 0.763524 -0.471285 3 1 0 -0.000000 -0.763524 -0.471285 --------------------------------------------------------------------- Rotational constants (GHZ): 813.5063486 430.0868037 281.3447024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1261632610 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 0.000000 0.117821 2 H 2 1.4430 1.100 -0.000000 0.763524 -0.471285 3 H 3 1.4430 1.100 -0.000000 -0.763524 -0.471285 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.04D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262304/Gau-266470.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) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1747341. 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= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 285 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.00D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 9.99D-16 for 274 20. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -76.4668781109 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0035 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 -0.000418820 0.000000000 -0.000319962 2 1 0.000091516 -0.000000000 0.000314301 3 1 0.000327304 -0.000000000 0.000005661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418820 RMS 0.000233834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314735 RMS 0.000273876 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= -1.15D-05 DEPred=-1.01D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 5.0454D-01 3.0219D-02 Trust test= 1.15D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.52168 R2 -0.02625 0.52168 A1 0.02064 0.02064 0.15251 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15004 0.49789 0.54793 RFO step: Lambda=-1.23749314D-07 EMin= 1.50042321D-01 Quartic linear search produced a step of 0.17321. Iteration 1 RMS(Cart)= 0.00063818 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.12D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82240 0.00031 0.00039 0.00030 0.00069 1.82309 R2 1.82240 0.00031 0.00039 0.00030 0.00069 1.82309 A1 1.82728 -0.00016 -0.00166 0.00040 -0.00126 1.82602 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000274 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-3.199799D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9644 -DE/DX = 0.0003 ! ! R2 R(1,3) 0.9644 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 104.6952 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002318 0.000000 -0.001771 2 1 0 0.002294 -0.000000 0.962591 3 1 0 0.929328 0.000000 -0.250869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964373 0.000000 3 H 0.964373 1.527049 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 0.117821 2 1 0 -0.000000 0.763524 -0.471285 3 1 0 -0.000000 -0.763524 -0.471285 --------------------------------------------------------------------- Rotational constants (GHZ): 813.5063486 430.0868037 281.3447024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13475 -1.02158 -0.54009 -0.40401 -0.32727 Alpha virt. eigenvalues -- 0.03022 0.11049 0.13745 0.14322 0.16521 Alpha virt. eigenvalues -- 0.20446 0.47831 0.49721 0.91624 0.93853 Alpha virt. eigenvalues -- 0.98536 1.12553 1.14349 1.26514 1.26718 Alpha virt. eigenvalues -- 1.65181 1.68849 1.70933 2.03558 2.04220 Alpha virt. eigenvalues -- 2.31777 2.38470 2.50772 2.84253 2.96213 Alpha virt. eigenvalues -- 4.91876 5.35396 5.82638 6.76268 6.78550 Alpha virt. eigenvalues -- 6.85660 6.90958 7.08658 49.83471 Condensed to atoms (all electrons): 1 2 3 1 O 7.974861 0.316964 0.316964 2 H 0.316964 0.396793 -0.018151 3 H 0.316964 -0.018151 0.396793 Mulliken charges: 1 1 O -0.608789 2 H 0.304394 3 H 0.304394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3403 Tot= 2.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8921 YY= -4.3410 ZZ= -6.4704 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6576 YY= 1.8935 ZZ= -0.2359 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8001 XYY= -0.0000 XXY= -0.0000 XXZ= -0.5153 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5672 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8715 YYYY= -6.3241 ZZZZ= -8.0440 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6780 XXZZ= -2.7117 YYZZ= -2.0326 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.126163261013D+00 E-N=-1.991515808383D+02 KE= 7.620383576803D+01 Symmetry A1 KE= 6.800220356083D+01 Symmetry A2 KE= 7.554628894353D-34 Symmetry B1 KE= 4.502992751937D+00 Symmetry B2 KE= 3.698639455255D+00 B after Tr= 0.003066 -0.000000 0.002343 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=0.96437297 B2=0.96437297 A1=104.69524317 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\24-May-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)\\H2O (MeOH)\\0,1\O,-0.0023181067,0.,-0.0017709396\H,0.0022939877,0.,0.9625 910028\H,0.9293284305,0.,-0.2508692276\\Version=ES64L-G16RevC.01\State =1-A1\HF=-76.4668781\RMSD=9.214e-09\RMSF=2.338e-04\Dipole=0.7316512,0. ,0.5589519\Quadrupole=0.4080687,-1.2323769,0.8243082,0.,-0.7637275,0.\ PG=C02V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 15:59:26 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/262304/Gau-266470.chk" ---------- H2O (MeOH) ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0023181067,0.,-0.0017709396 H,0,0.0022939877,0.,0.9625910028 H,0,0.9293284305,0.,-0.2508692276 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9644 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9644 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.6952 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 -0.002318 0.000000 -0.001771 2 1 0 0.002294 -0.000000 0.962591 3 1 0 0.929328 -0.000000 -0.250869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964373 0.000000 3 H 0.964373 1.527049 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 0.117821 2 1 0 0.000000 0.763524 -0.471285 3 1 0 -0.000000 -0.763524 -0.471285 --------------------------------------------------------------------- Rotational constants (GHZ): 813.5063486 430.0868037 281.3447024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1261632610 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.000000 -0.000000 0.117821 2 H 2 1.4430 1.100 0.000000 0.763524 -0.471285 3 H 3 1.4430 1.100 -0.000000 -0.763524 -0.471285 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.04D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262304/Gau-266470.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) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1747341. 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= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 285 9. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 9.44D-16 for 194 20. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -76.4668781109 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 39 NOA= 5 NOB= 5 NVA= 34 NVB= 34 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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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=2149254. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.89D-15 1.11D-08 XBig12= 3.63D+00 1.31D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.89D-15 1.11D-08 XBig12= 4.84D-01 2.71D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 4.10D-03 2.36D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 9.22D-06 1.04D-03. 8 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 2.84D-08 7.32D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 6.69D-11 3.53D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 5.99D-14 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.34 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) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13475 -1.02158 -0.54009 -0.40401 -0.32727 Alpha virt. eigenvalues -- 0.03022 0.11049 0.13745 0.14322 0.16521 Alpha virt. eigenvalues -- 0.20446 0.47831 0.49721 0.91624 0.93853 Alpha virt. eigenvalues -- 0.98536 1.12553 1.14349 1.26514 1.26718 Alpha virt. eigenvalues -- 1.65181 1.68849 1.70933 2.03558 2.04220 Alpha virt. eigenvalues -- 2.31777 2.38470 2.50772 2.84253 2.96213 Alpha virt. eigenvalues -- 4.91876 5.35396 5.82638 6.76268 6.78550 Alpha virt. eigenvalues -- 6.85660 6.90958 7.08658 49.83471 Condensed to atoms (all electrons): 1 2 3 1 O 7.974861 0.316964 0.316964 2 H 0.316964 0.396793 -0.018151 3 H 0.316964 -0.018151 0.396793 Mulliken charges: 1 1 O -0.608789 2 H 0.304394 3 H 0.304394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.650797 2 H 0.325398 3 H 0.325398 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0521 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.3403 Tot= 2.3403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8921 YY= -4.3410 ZZ= -6.4704 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6576 YY= 1.8935 ZZ= -0.2359 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8001 XYY= -0.0000 XXY= 0.0000 XXZ= -0.5153 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5672 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8715 YYYY= -6.3241 ZZZZ= -8.0440 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6780 XXZZ= -2.7117 YYZZ= -2.0326 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.126163261013D+00 E-N=-1.991515807459D+02 KE= 7.620383572906D+01 Symmetry A1 KE= 6.800220351988D+01 Symmetry A2 KE= 2.444867714592D-33 Symmetry B1 KE= 4.502992756798D+00 Symmetry B2 KE= 3.698639452388D+00 Exact polarizability: 8.202 -0.000 9.134 0.000 -0.000 7.697 Approx polarizability: 7.711 0.000 10.135 0.000 -0.000 8.187 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 --- -169.9031 -87.0052 -73.8690 -0.0012 0.0017 0.0017 Low frequencies --- 1617.5250 3800.7991 3890.2590 Diagonal vibrational polarizability: 0.0000000 0.1867176 1.1454746 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 -- 1617.5250 3800.7991 3890.2577 Red. masses -- 1.0825 1.0453 1.0821 Frc consts -- 1.6688 8.8970 9.6484 IR Inten -- 106.9175 24.5641 105.0048 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 0.56 -0.43 3 1 0.00 -0.43 0.56 -0.00 -0.58 -0.40 0.00 0.56 0.43 ------------------- - 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 -- 2.218472 4.196225 6.414698 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) 39.04215 20.64091 13.50242 Rotational constants (GHZ): 813.50635 430.08680 281.34470 Zero-point vibrational energy 55677.7 (Joules/Mol) 13.30729 (Kcal/Mol) Vibrational temperatures: 2327.26 5468.50 5597.21 (Kelvin) Zero-point correction= 0.021207 (Hartree/Particle) Thermal correction to Energy= 0.024042 Thermal correction to Enthalpy= 0.024986 Thermal correction to Gibbs Free Energy= 0.003556 Sum of electronic and zero-point Energies= -76.445672 Sum of electronic and thermal Energies= -76.442836 Sum of electronic and thermal Enthalpies= -76.441892 Sum of electronic and thermal Free Energies= -76.463322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.087 6.011 45.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.489 Vibrational 13.309 0.049 0.007 Q Log10(Q) Ln(Q) Total Bot 0.231459D-01 -1.635527 -3.765939 Total V=0 0.131456D+09 8.118782 18.694186 Vib (Bot) 0.176144D-09 -9.754132 -22.459718 Vib (V=0) 0.100041D+01 0.000177 0.000408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.437381D+02 1.640860 3.778220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000418819 0.000000000 -0.000319961 2 1 0.000091517 0.000000000 0.000314299 3 1 0.000327303 -0.000000000 0.000005662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418819 RMS 0.000233834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000314733 RMS 0.000273875 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 0.53159 R2 -0.00363 0.53159 A1 0.02882 0.02882 0.15700 ITU= 0 Eigenvalues --- 0.15257 0.53238 0.53522 Angle between quadratic step and forces= 33.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064930 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82240 0.00031 0.00000 0.00067 0.00067 1.82307 R2 1.82240 0.00031 0.00000 0.00067 0.00067 1.82307 A1 1.82728 -0.00016 0.00000 -0.00129 -0.00129 1.82599 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000274 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-3.155447D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9644 -DE/DX = 0.0003 ! ! R2 R(1,3) 0.9644 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 104.6952 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.920728D+00 0.234026D+01 0.780626D+01 x 0.731651D+00 0.185967D+01 0.620320D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.558952D+00 0.142071D+01 0.473899D+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 0.834461D+01 0.123654D+01 0.137584D+01 aniso 0.126297D+01 0.187153D+00 0.208236D+00 xx 0.822683D+01 0.121909D+01 0.135642D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.820227D+01 0.121545D+01 0.135237D+01 zx -0.693396D+00 -0.102751D+00 -0.114326D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.860473D+01 0.127509D+01 0.141873D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 0.00000000 -0.00551264 1 -1.44285218 -0.00000000 1.10773588 1 1.44285218 0.00000000 1.10773588 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.920728D+00 0.234026D+01 0.780626D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.920728D+00 0.234026D+01 0.780626D+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 0.834461D+01 0.123654D+01 0.137584D+01 aniso 0.126297D+01 0.187153D+00 0.208236D+00 xx 0.913446D+01 0.135359D+01 0.150607D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.820227D+01 0.121545D+01 0.135237D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.769710D+01 0.114059D+01 0.126908D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\24-May-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O (MeOH)\\0,1\O,-0.0023181067,0.,-0.0017709396\H,0.002293 9877,0.,0.9625910028\H,0.9293284305,0.,-0.2508692276\\Version=ES64L-G1 6RevC.01\State=1-A1\HF=-76.4668781\RMSD=7.868e-10\RMSF=2.338e-04\ZeroP oint=0.0212065\Thermal=0.0240421\ETot=-76.442836\HTot=-76.4418919\GTot =-76.4633224\Dipole=0.7316512,0.,0.5589518\DipoleDeriv=-0.5417625,0.,0 .076103,0.,-0.8273884,0.,0.076103,0.,-0.5832394,0.3277633,0.,-0.066453 8,0.,0.4136942,0.,-0.0406505,0.,0.2347377,0.2139992,0.,-0.0096492,0.,0 .4136942,0.,-0.0354525,0.,0.3485018\Polar=8.2268265,0.,8.2022679,-0.69 33958,0.,8.6047345\Quadrupole=0.4080687,-1.2323769,0.8243082,0.,-0.763 7275,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.53216056,0.,-0.00036965,-0 .10591424,0.,0.58988492,-0.04380230,0.,-0.03631061,0.04651655,0.,0.000 18482,0.,0.,-0.00023677,0.02108102,0.,-0.51722044,-0.01372727,0.,0.531 56634,-0.48835826,0.,0.14222485,-0.00271425,0.,-0.00735375,0.49107250, 0.,0.00018482,0.,0.,0.00005195,0.,0.,-0.00023677,0.08483322,0.,-0.0726 6448,0.05003788,0.,-0.01434590,-0.13487110,0.,0.08701038\\0.00041882,0 .,0.00031996,-0.00009152,0.,-0.00031430,-0.00032730,0.,-0.00000566\\\@ The archive entry for this job was punched. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 15:59:35 2025.