Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238650/Gau-102173.inp" -scrdir="/scratch/webmo-1704971/238650/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 102174. 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 4-Apr-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 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=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=4,6=6,7=112,11=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 (H2O) --------- 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 : 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 0.116946 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 2.66D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 286 99. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 281 44. Error on total polarization charges = 0.00666 SCF Done: E(RB3LYP) = -76.4670814706 A.U. after 8 cycles NFock= 8 Conv=0.17D-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 -- -19.13449 -1.02178 -0.54156 -0.40332 -0.32745 Alpha virt. eigenvalues -- 0.03072 0.11104 0.13716 0.14298 0.16527 Alpha virt. eigenvalues -- 0.20385 0.48017 0.49762 0.91517 0.93823 Alpha virt. eigenvalues -- 0.98525 1.12913 1.14261 1.26632 1.26698 Alpha virt. eigenvalues -- 1.64885 1.68803 1.71159 2.03888 2.03984 Alpha virt. eigenvalues -- 2.31276 2.39595 2.50621 2.84611 2.96208 Alpha virt. eigenvalues -- 4.91882 5.35072 5.83527 6.76159 6.78627 Alpha virt. eigenvalues -- 6.85423 6.91032 7.08614 49.83628 Condensed to atoms (all electrons): 1 2 3 1 O 7.975314 0.318056 0.318056 2 H 0.318056 0.394364 -0.018132 3 H 0.318056 -0.018132 0.394364 Mulliken charges: 1 1 O -0.611425 2 H 0.305713 3 H 0.305713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3365 Tot= 2.3365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8919 YY= -4.3168 ZZ= -6.4877 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6598 YY= 1.9153 ZZ= -0.2556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7986 XYY= -0.0000 XXY= -0.0000 XXZ= -0.5166 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.5704 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8752 YYYY= -6.2905 ZZZZ= -8.0396 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6772 XXZZ= -2.7101 YYZZ= -2.0343 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.136089502885D+00 E-N=-1.991734195022D+02 KE= 7.620658796535D+01 Symmetry A1 KE= 6.800492574233D+01 Symmetry A2 KE= 4.973793356759D-34 Symmetry B1 KE= 4.501701288341D+00 Symmetry B2 KE= 3.699960934675D+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 -0.002322946 0.000000000 -0.001774637 2 1 0.000871053 -0.000000000 0.001267470 3 1 0.001451893 -0.000000000 0.000507167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322946 RMS 0.001214534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585462 RMS 0.001381623 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=-2.15744096D-05 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00501319 RMS(Int)= 0.00001962 Iteration 2 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82017 0.00127 0.00000 0.00231 0.00231 1.82248 R2 1.82017 0.00127 0.00000 0.00231 0.00231 1.82248 A1 1.83684 -0.00159 0.00000 -0.00991 -0.00991 1.82693 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.005023 0.001200 NO Predicted change in Energy=-1.078720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002401 -0.000000 -0.001834 2 1 0 0.002377 -0.000000 0.962569 3 1 0 0.929329 0.000000 -0.250784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964415 0.000000 3 H 0.964415 1.526914 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 0.117852 2 1 0 0.000000 0.763457 -0.471410 3 1 0 -0.000000 -0.763457 -0.471410 --------------------------------------------------------------------- Rotational constants (GHZ): 813.0738793 430.1629404 281.3255248 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 9.1258096957 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 0.117852 2 H 2 1.4430 1.100 -0.000000 0.763457 -0.471410 3 H 3 1.4430 1.100 -0.000000 -0.763457 -0.471410 ------------------------------------------------------------------------------ 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-1704971/238650/Gau-102174.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=1747369. 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 4.77D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 286 99. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 346 17. Error on total polarization charges = 0.00666 SCF Done: E(RB3LYP) = -76.4670938592 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000433855 0.000000000 -0.000331447 2 1 0.000094837 -0.000000000 0.000325537 3 1 0.000339018 -0.000000000 0.000005911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433855 RMS 0.000242217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326003 RMS 0.000283678 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= -1.24D-05 DEPred=-1.08D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.0454D-01 3.1302D-02 Trust test= 1.15D+00 RLast= 1.04D-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=-1.32832390D-07 EMin= 1.50044727D-01 Quartic linear search produced a step of 0.17318. Iteration 1 RMS(Cart)= 0.00066093 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82248 0.00033 0.00040 0.00031 0.00071 1.82319 R2 1.82248 0.00033 0.00040 0.00031 0.00071 1.82319 A1 1.82693 -0.00017 -0.00172 0.00041 -0.00130 1.82563 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000284 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-3.432806D-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) 104.6756 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002401 0.000000 -0.001834 2 1 0 0.002377 -0.000000 0.962569 3 1 0 0.929329 0.000000 -0.250784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964415 0.000000 3 H 0.964415 1.526914 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 0.117852 2 1 0 -0.000000 0.763457 -0.471410 3 1 0 -0.000000 -0.763457 -0.471410 --------------------------------------------------------------------- Rotational constants (GHZ): 813.0738793 430.1629404 281.3255248 ********************************************************************** 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 -- -19.13483 -1.02162 -0.54004 -0.40422 -0.32743 Alpha virt. eigenvalues -- 0.03045 0.11085 0.13707 0.14296 0.16496 Alpha virt. eigenvalues -- 0.20448 0.47849 0.49751 0.91604 0.93848 Alpha virt. eigenvalues -- 0.98517 1.12521 1.14356 1.26493 1.26698 Alpha virt. eigenvalues -- 1.65204 1.68855 1.70941 2.03543 2.04230 Alpha virt. eigenvalues -- 2.31808 2.38434 2.50798 2.84251 2.96205 Alpha virt. eigenvalues -- 4.91862 5.35396 5.82603 6.76259 6.78535 Alpha virt. eigenvalues -- 6.85655 6.90945 7.08648 49.83458 Condensed to atoms (all electrons): 1 2 3 1 O 7.976620 0.316997 0.316997 2 H 0.316997 0.395672 -0.017975 3 H 0.316997 -0.017975 0.395672 Mulliken charges: 1 1 O -0.610613 2 H 0.305307 3 H 0.305307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0519 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3480 Tot= 2.3480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8938 YY= -4.3392 ZZ= -6.4697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6596 YY= 1.8951 ZZ= -0.2355 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.8103 XYY= -0.0000 XXY= -0.0000 XXZ= -0.5183 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.5726 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8766 YYYY= -6.3188 ZZZZ= -8.0450 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6782 XXZZ= -2.7129 YYZZ= -2.0308 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.125809695744D+00 E-N=-1.991511576484D+02 KE= 7.620332775067D+01 Symmetry A1 KE= 6.800166102031D+01 Symmetry A2 KE= 1.101497542119D-34 Symmetry B1 KE= 4.502175058956D+00 Symmetry B2 KE= 3.699491671402D+00 B after Tr= 0.003176 -0.000000 0.002426 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=0.96441518 B2=0.96441518 A1=104.6756019 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\04-Apr-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\H2O (H 2O)\\0,1\O,-0.0024010941,0.,-0.0018343386\H,0.0023765034,0.,0.96256900 58\H,0.9293289023,0.,-0.2507838316\\Version=ES64L-G16RevC.01\State=1-A 1\HF=-76.4670939\RMSD=9.644e-09\RMSF=2.422e-04\Dipole=0.7340604,0.,0.5 607924\Quadrupole=0.4086938,-1.2338551,0.8251613,0.,-0.7641459,0.\PG=C 02V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 08:48:36 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-1704971/238650/Gau-102174.chk" --------- H2O (H2O) --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0024010941,0.,-0.0018343386 H,0,0.0023765034,0.,0.9625690058 H,0,0.9293289023,0.,-0.2507838316 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) 104.6756 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 -0.002401 0.000000 -0.001834 2 1 0 0.002377 -0.000000 0.962569 3 1 0 0.929329 0.000000 -0.250784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964415 0.000000 3 H 0.964415 1.526914 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 0.117852 2 1 0 -0.000000 0.763457 -0.471410 3 1 0 -0.000000 -0.763457 -0.471410 --------------------------------------------------------------------- Rotational constants (GHZ): 813.0738793 430.1629404 281.3255248 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 9.1258096957 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 0.117852 2 H 2 1.4430 1.100 -0.000000 0.763457 -0.471410 3 H 3 1.4430 1.100 -0.000000 -0.763457 -0.471410 ------------------------------------------------------------------------------ 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-1704971/238650/Gau-102174.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=1747369. 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 4.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 286 99. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 190 17. Error on total polarization charges = 0.00666 SCF Done: E(RB3LYP) = -76.4670938592 A.U. after 1 cycles NFock= 1 Conv=0.83D-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= 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=2149283. 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= 4.81D-01 2.69D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 4.06D-03 2.36D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 9.07D-06 1.02D-03. 8 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 2.73D-08 7.21D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 6.30D-11 3.40D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 6.02D-14 1.08D-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 8.37 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 -- -19.13483 -1.02162 -0.54004 -0.40422 -0.32743 Alpha virt. eigenvalues -- 0.03045 0.11085 0.13707 0.14296 0.16496 Alpha virt. eigenvalues -- 0.20448 0.47849 0.49751 0.91604 0.93848 Alpha virt. eigenvalues -- 0.98517 1.12521 1.14356 1.26493 1.26698 Alpha virt. eigenvalues -- 1.65204 1.68855 1.70941 2.03543 2.04230 Alpha virt. eigenvalues -- 2.31808 2.38434 2.50798 2.84251 2.96205 Alpha virt. eigenvalues -- 4.91862 5.35396 5.82603 6.76259 6.78535 Alpha virt. eigenvalues -- 6.85655 6.90945 7.08648 49.83458 Condensed to atoms (all electrons): 1 2 3 1 O 7.976620 0.316996 0.316996 2 H 0.316996 0.395672 -0.017975 3 H 0.316996 -0.017975 0.395672 Mulliken charges: 1 1 O -0.610613 2 H 0.305307 3 H 0.305307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 APT charges: 1 1 O -0.653827 2 H 0.326914 3 H 0.326914 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0519 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3480 Tot= 2.3480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8938 YY= -4.3392 ZZ= -6.4698 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6596 YY= 1.8951 ZZ= -0.2355 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8103 XYY= -0.0000 XXY= 0.0000 XXZ= -0.5183 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.5726 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8766 YYYY= -6.3188 ZZZZ= -8.0450 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6782 XXZZ= -2.7129 YYZZ= -2.0308 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.125809695744D+00 E-N=-1.991511575431D+02 KE= 7.620332770581D+01 Symmetry A1 KE= 6.800166097673D+01 Symmetry A2 KE= 4.079469745334D-34 Symmetry B1 KE= 4.502175062194D+00 Symmetry B2 KE= 3.699491666882D+00 Exact polarizability: 8.238 -0.000 9.154 0.000 0.000 7.718 Approx polarizability: 7.715 0.000 10.126 0.000 0.000 8.182 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 --- -169.0042 -81.5313 -74.0593 -0.0011 0.0012 0.0013 Low frequencies --- 1617.5474 3800.5098 3889.5295 Diagonal vibrational polarizability: 0.0000000 0.1893600 1.1558371 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 -- 1617.5474 3800.5098 3889.5282 Red. masses -- 1.0825 1.0453 1.0820 Frc consts -- 1.6688 8.8958 9.6446 IR Inten -- 107.8053 25.2374 106.4508 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 -- 2.219652 4.195483 6.415135 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) 39.02139 20.64457 13.50150 Rotational constants (GHZ): 813.07388 430.16294 281.32552 Zero-point vibrational energy 55671.7 (Joules/Mol) 13.30586 (Kcal/Mol) Vibrational temperatures: 2327.29 5468.09 5596.16 (Kelvin) Zero-point correction= 0.021204 (Hartree/Particle) Thermal correction to Energy= 0.024040 Thermal correction to Enthalpy= 0.024984 Thermal correction to Gibbs Free Energy= 0.003553 Sum of electronic and zero-point Energies= -76.445890 Sum of electronic and thermal Energies= -76.443054 Sum of electronic and thermal Enthalpies= -76.442110 Sum of electronic and thermal Free Energies= -76.463541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.085 6.011 45.105 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.489 Vibrational 13.308 0.049 0.007 Q Log10(Q) Ln(Q) Total Bot 0.232065D-01 -1.634391 -3.763324 Total V=0 0.131484D+09 8.118874 18.694398 Vib (Bot) 0.176568D-09 -9.753088 -22.457314 Vib (V=0) 0.100041D+01 0.000177 0.000407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.437474D+02 1.640952 3.778431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000433854 0.000000000 -0.000331447 2 1 0.000094837 0.000000000 0.000325535 3 1 0.000339016 -0.000000000 0.000005912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433854 RMS 0.000242217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326001 RMS 0.000283677 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 0.53144 R2 -0.00358 0.53144 A1 0.02882 0.02882 0.15703 ITU= 0 Eigenvalues --- 0.15260 0.53229 0.53503 Angle between quadratic step and forces= 33.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067248 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.23D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82248 0.00033 0.00000 0.00069 0.00069 1.82317 R2 1.82248 0.00033 0.00000 0.00069 0.00069 1.82317 A1 1.82693 -0.00017 0.00000 -0.00134 -0.00134 1.82560 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000284 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-3.385386D-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) 104.6756 -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 0.923760D+00 0.234796D+01 0.783196D+01 x 0.734060D+00 0.186580D+01 0.622362D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.560792D+00 0.142539D+01 0.475460D+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 0.836995D+01 0.124030D+01 0.138002D+01 aniso 0.125951D+01 0.186640D+00 0.207665D+00 xx 0.824730D+01 0.122212D+01 0.135980D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.823763D+01 0.122069D+01 0.135820D+01 zx -0.692828D+00 -0.102667D+00 -0.114232D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.862490D+01 0.127808D+01 0.142205D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 0.00000000 -0.00570999 1 -1.44272448 -0.00000000 1.10783455 1 1.44272448 0.00000000 1.10783455 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.923760D+00 0.234796D+01 0.783196D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.923760D+00 0.234796D+01 0.783196D+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 0.836995D+01 0.124030D+01 0.138002D+01 aniso 0.125951D+01 0.186640D+00 0.207665D+00 xx 0.915419D+01 0.135651D+01 0.150932D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.823763D+01 0.122069D+01 0.135820D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.771801D+01 0.114369D+01 0.127253D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\04-Apr-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O (H2O)\\0,1\O,-0.0024010941,0.,-0.0018343386\H,0.0023765 034,0.,0.9625690058\H,0.9293289023,0.,-0.2507838316\\Version=ES64L-G16 RevC.01\State=1-A1\HF=-76.4670939\RMSD=8.255e-10\RMSF=2.422e-04\ZeroPo int=0.0212042\Thermal=0.0240398\ETot=-76.4430541\HTot=-76.4421099\GTot =-76.4635406\Dipole=0.7340604,0.,0.5607924\DipoleDeriv=-0.5450191,0.,0 .0762229,0.,-0.8299012,0.,0.0762229,0.,-0.5865614,0.328942,0.,-0.06655 55,0.,0.4149506,0.,-0.0404237,0.,0.2368483,0.2160771,0.,-0.0096674,0., 0.4149506,0.,-0.0357992,0.,0.3497131\Polar=8.2473024,0.,8.237634,-0.69 28284,0.,8.6249011\Quadrupole=0.4086938,-1.2338551,0.8251613,0.,-0.764 1459,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.53205710,0.,-0.00037155,-0 .10566953,0.,0.58964810,-0.04379243,0.,-0.03639372,0.04651959,0.,0.000 18578,0.,0.,-0.00021965,0.02094223,0.,-0.51706017,-0.01363846,0.,0.531 43105,-0.48826467,0.,0.14206324,-0.00272716,0.,-0.00730377,0.49099183, 0.,0.00018578,0.,0.,0.00003388,0.,0.,-0.00021965,0.08472730,0.,-0.0725 8793,0.05003218,0.,-0.01437087,-0.13475947,0.,0.08695880\\0.00043385,0 .,0.00033145,-0.00009484,0.,-0.00032553,-0.00033902,0.,-0.00000591\\\@ The archive entry for this job was punched. AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 08:48:44 2025.