Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126999/Gau-76625.inp" -scrdir="/scratch/webmo-1704971/126999/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76626. 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 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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 water --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96892 B2 0.96892 A1 103.67214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 estimate D2E/DX2 ! ! R2 R(1,3) 0.9689 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.6721 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 0.968922 3 1 0 0.941467 0.000000 -0.229020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968922 0.000000 3 H 0.968922 1.523622 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 0.119742 2 1 0 -0.000000 0.761811 -0.478968 3 1 0 -0.000000 -0.761811 -0.478968 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6158365 432.0237104 278.9912125 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 9.0857237223 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. 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) (A1) (B2) (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=1172351. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -76.4594226141 A.U. after 10 cycles NFock= 10 Conv=0.87D-09 -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) (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 -- -19.13445 -1.01980 -0.53707 -0.40015 -0.32239 Alpha virt. eigenvalues -- 0.01841 0.09437 0.15117 0.15145 0.17364 Alpha virt. eigenvalues -- 0.20620 0.46484 0.48379 0.92525 0.94075 Alpha virt. eigenvalues -- 0.99084 1.12399 1.14264 1.26510 1.27707 Alpha virt. eigenvalues -- 1.65115 1.68615 1.69835 2.02783 2.04327 Alpha virt. eigenvalues -- 2.31988 2.36071 2.50279 2.82861 2.95969 Alpha virt. eigenvalues -- 4.92188 5.35887 5.80013 6.76794 6.78716 Alpha virt. eigenvalues -- 6.86337 6.91149 7.09203 49.83056 Condensed to atoms (all electrons): 1 2 3 1 O 7.925094 0.308282 0.308282 2 H 0.308282 0.443831 -0.022941 3 H 0.308282 -0.022941 0.443831 Mulliken charges: 1 1 O -0.541657 2 H 0.270828 3 H 0.270828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.1468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.1090 Tot= 2.1090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8455 YY= -4.4753 ZZ= -6.4474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5894 YY= 1.7808 ZZ= -0.1914 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4770 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4180 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3870 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7139 YYYY= -6.6437 ZZZZ= -8.0683 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6865 XXZZ= -2.6897 YYZZ= -2.0992 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085723722270D+00 E-N=-1.990475639757D+02 KE= 7.620306700881D+01 Symmetry A1 KE= 6.800708368735D+01 Symmetry A2 KE= 4.304666703753D-34 Symmetry B1 KE= 4.533900484909D+00 Symmetry B2 KE= 3.662082836555D+00 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 0.007262533 0.000000000 0.005707651 2 1 -0.001984749 -0.000000000 -0.004948888 3 1 -0.005277784 -0.000000000 -0.000758763 ------------------------------------------------------------------- Cartesian Forces: Max 0.007262533 RMS 0.003974685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004948888 RMS 0.004553001 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 0.53598 R2 0.00000 0.53598 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.53598 0.53598 RFO step: Lambda=-1.73810990D-04 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01133440 RMS(Int)= 0.00011647 Iteration 2 RMS(Cart)= 0.00012539 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83100 -0.00495 0.00000 -0.00923 -0.00923 1.82177 R2 1.83100 -0.00495 0.00000 -0.00923 -0.00923 1.82177 A1 1.80942 0.00363 0.00000 0.02269 0.02269 1.83211 Item Value Threshold Converged? Maximum Force 0.004949 0.000450 NO RMS Force 0.004553 0.000300 NO Maximum Displacement 0.011544 0.001800 NO RMS Displacement 0.011286 0.001200 NO Predicted change in Energy=-8.696508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.006109 -0.000000 0.004801 2 1 0 -0.004827 -0.000000 0.968777 3 1 0 0.940185 0.000000 -0.233676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964037 0.000000 3 H 0.964037 1.529359 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 0.117411 2 1 0 -0.000000 0.764679 -0.469644 3 1 0 -0.000000 -0.764679 -0.469644 --------------------------------------------------------------------- Rotational constants (GHZ): 819.1995373 428.7887899 281.4638331 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 9.1286960250 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126999/Gau-76626.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=1172351. 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. SCF Done: E(RB3LYP) = -76.4595240737 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0032 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 0.001205984 0.000000000 0.000947787 2 1 -0.000313172 -0.000000000 -0.000842666 3 1 -0.000892812 -0.000000000 -0.000105121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205984 RMS 0.000664080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839059 RMS 0.000764564 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= -1.01D-04 DEPred=-8.70D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8527D-02 Trust test= 1.17D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.51157 R2 -0.02441 0.51157 A1 0.01705 0.01705 0.14813 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14643 0.48886 0.53598 RFO step: Lambda= 0.00000000D+00 EMin= 1.46426741D-01 Quartic linear search produced a step of 0.19747. Iteration 1 RMS(Cart)= 0.00215829 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82177 -0.00084 -0.00182 -0.00005 -0.00187 1.81990 R2 1.82177 -0.00084 -0.00182 -0.00005 -0.00187 1.81990 A1 1.83211 0.00059 0.00448 -0.00013 0.00435 1.83646 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.002245 0.001800 NO RMS Displacement 0.002157 0.001200 NO Predicted change in Energy=-2.867798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007297 -0.000000 0.005735 2 1 0 -0.005724 -0.000000 0.968695 3 1 0 0.939893 0.000000 -0.234528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963048 0.000000 3 H 0.963048 1.530339 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 0.116958 2 1 0 0.000000 0.765170 -0.467831 3 1 0 -0.000000 -0.765170 -0.467831 --------------------------------------------------------------------- Rotational constants (GHZ): 825.5632207 428.2392816 281.9731177 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 9.1374951584 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126999/Gau-76626.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=1172351. 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. SCF Done: E(RB3LYP) = -76.4595269200 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0031 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 -0.000008591 0.000000000 -0.000006752 2 1 -0.000009065 -0.000000000 0.000020376 3 1 0.000017656 -0.000000000 -0.000013625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020376 RMS 0.000011126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020497 RMS 0.000019114 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.85D-06 DEPred=-2.87D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-03 DXNew= 5.0454D-01 1.5283D-02 Trust test= 9.92D-01 RLast= 5.09D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.51745 R2 -0.01853 0.51745 A1 0.01678 0.01678 0.14574 ITU= 1 1 0 Eigenvalues --- 0.14415 0.50050 0.53598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01153 -0.01153 Iteration 1 RMS(Cart)= 0.00007394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.67D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81990 0.00002 -0.00002 0.00006 0.00004 1.81994 R2 1.81990 0.00002 -0.00002 0.00006 0.00004 1.81994 A1 1.83646 0.00002 0.00005 0.00005 0.00010 1.83656 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.580764D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.963 -DE/DX = 0.0 ! ! R2 R(1,3) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.2216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007297 -0.000000 0.005735 2 1 0 -0.005724 -0.000000 0.968695 3 1 0 0.939893 0.000000 -0.234528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963048 0.000000 3 H 0.963048 1.530339 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 0.116958 2 1 0 -0.000000 0.765170 -0.467831 3 1 0 -0.000000 -0.765170 -0.467831 --------------------------------------------------------------------- Rotational constants (GHZ): 825.5632207 428.2392816 281.9731177 ********************************************************************** 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) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13299 -1.02127 -0.54214 -0.39777 -0.32256 Alpha virt. eigenvalues -- 0.01996 0.09578 0.15088 0.15147 0.17418 Alpha virt. eigenvalues -- 0.20432 0.47116 0.48659 0.92219 0.93935 Alpha virt. eigenvalues -- 0.99119 1.13522 1.14070 1.27115 1.27361 Alpha virt. eigenvalues -- 1.64420 1.68595 1.70593 2.03873 2.03905 Alpha virt. eigenvalues -- 2.30786 2.39347 2.49879 2.84191 2.96423 Alpha virt. eigenvalues -- 4.92277 5.35417 5.83571 6.76520 6.78953 Alpha virt. eigenvalues -- 6.85794 6.91309 7.08917 49.83808 Condensed to atoms (all electrons): 1 2 3 1 O 7.917823 0.313572 0.313572 2 H 0.313572 0.437977 -0.024032 3 H 0.313572 -0.024032 0.437977 Mulliken charges: 1 1 O -0.544967 2 H 0.272483 3 H 0.272483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0819 Tot= 2.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8348 YY= -4.4179 ZZ= -6.4926 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5864 YY= 1.8306 ZZ= -0.2442 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4557 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4159 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3793 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7034 YYYY= -6.5439 ZZZZ= -8.0283 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6761 XXZZ= -2.6764 YYZZ= -2.1016 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.137495158422D+00 E-N=-1.991601058001D+02 KE= 7.622051618005D+01 Symmetry A1 KE= 6.801951868255D+01 Symmetry A2 KE= 1.555890207794D-33 Symmetry B1 KE= 4.531717638414D+00 Symmetry B2 KE= 3.669279859090D+00 B after Tr= -0.009653 0.000000 -0.007586 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=0.96304823 B2=0.96304823 A1=105.22157844 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\BESSELMAN\03-Apr-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2O water\\0 ,1\O,0.0072973328,0.,0.0057350001\H,-0.0057240697,0.,0.9686951941\H,0. 9398934539,0.,-0.2345281207\\Version=ES64L-G16RevC.01\State=1-A1\HF=-7 6.4595269\RMSD=5.280e-09\RMSF=1.113e-05\Dipole=0.6439995,0.,0.5061215\ Quadrupole=0.4074279,-1.1794497,0.7720218,0.,-0.7493957,0.\PG=C02V [C2 (O1),SGV(H2)]\\@ The archive entry for this job was punched. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 12:26:23 2024. 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-1704971/126999/Gau-76626.chk" --------- H2O water --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0072973328,0.,0.0057350001 H,0,-0.0057240697,0.,0.9686951941 H,0,0.9398934539,0.,-0.2345281207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.963 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.963 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.2216 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 0.007297 -0.000000 0.005735 2 1 0 -0.005724 -0.000000 0.968695 3 1 0 0.939893 0.000000 -0.234528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963048 0.000000 3 H 0.963048 1.530339 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 0.116958 2 1 0 -0.000000 0.765170 -0.467831 3 1 0 -0.000000 -0.765170 -0.467831 --------------------------------------------------------------------- Rotational constants (GHZ): 825.5632207 428.2392816 281.9731177 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 9.1374951584 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. 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126999/Gau-76626.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) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1172351. 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. SCF Done: E(RB3LYP) = -76.4595269200 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0031 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. 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 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=1171804. 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= 3.86D+00 1.36D+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= 6.05D-01 3.28D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 5.82D-03 2.61D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 1.54D-05 1.51D-03. 9 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 4.87D-08 7.68D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 3.61D-11 2.59D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 1.67D-14 5.13D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 7.53 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) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13299 -1.02127 -0.54214 -0.39777 -0.32256 Alpha virt. eigenvalues -- 0.01996 0.09578 0.15088 0.15147 0.17418 Alpha virt. eigenvalues -- 0.20432 0.47116 0.48659 0.92219 0.93935 Alpha virt. eigenvalues -- 0.99119 1.13522 1.14070 1.27115 1.27361 Alpha virt. eigenvalues -- 1.64420 1.68595 1.70593 2.03873 2.03905 Alpha virt. eigenvalues -- 2.30786 2.39347 2.49879 2.84191 2.96423 Alpha virt. eigenvalues -- 4.92277 5.35417 5.83571 6.76520 6.78953 Alpha virt. eigenvalues -- 6.85794 6.91309 7.08917 49.83808 Condensed to atoms (all electrons): 1 2 3 1 O 7.917823 0.313572 0.313572 2 H 0.313572 0.437977 -0.024032 3 H 0.313572 -0.024032 0.437977 Mulliken charges: 1 1 O -0.544967 2 H 0.272483 3 H 0.272483 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 APT charges: 1 1 O -0.546611 2 H 0.273305 3 H 0.273305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.0819 Tot= 2.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8348 YY= -4.4179 ZZ= -6.4926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5864 YY= 1.8306 ZZ= -0.2442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4557 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4159 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3793 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7034 YYYY= -6.5439 ZZZZ= -8.0283 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6761 XXZZ= -2.6764 YYZZ= -2.1016 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.137495158422D+00 E-N=-1.991601058099D+02 KE= 7.622051618476D+01 Symmetry A1 KE= 6.801951871808D+01 Symmetry A2 KE= 1.746018424637D-33 Symmetry B1 KE= 4.531717624630D+00 Symmetry B2 KE= 3.669279842050D+00 Exact polarizability: 7.151 0.000 8.422 -0.000 0.000 7.017 Approx polarizability: 7.574 0.000 10.485 0.000 0.000 8.392 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 --- -14.5712 -10.3577 -0.0009 -0.0006 0.0004 7.4517 Low frequencies --- 1618.7255 3811.2420 3915.5678 Diagonal vibrational polarizability: 0.0000000 0.1022836 0.8301086 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 -- 1618.7255 3811.2420 3915.5678 Red. masses -- 1.0833 1.0445 1.0826 Frc consts -- 1.6725 8.9394 9.7791 IR Inten -- 79.4445 7.6557 58.2723 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 0.42 0.56 0.00 0.59 -0.39 -0.00 0.56 -0.43 3 1 0.00 -0.42 0.56 -0.00 -0.59 -0.39 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 -- 2.186073 4.214329 6.400402 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) 39.62079 20.55225 13.53258 Rotational constants (GHZ): 825.56322 428.23928 281.97312 Zero-point vibrational energy 55898.7 (Joules/Mol) 13.36011 (Kcal/Mol) Vibrational temperatures: 2328.98 5483.53 5633.63 (Kelvin) Zero-point correction= 0.021291 (Hartree/Particle) Thermal correction to Energy= 0.024126 Thermal correction to Enthalpy= 0.025070 Thermal correction to Gibbs Free Energy= 0.003646 Sum of electronic and zero-point Energies= -76.438236 Sum of electronic and thermal Energies= -76.435401 Sum of electronic and thermal Enthalpies= -76.434456 Sum of electronic and thermal Free Energies= -76.455881 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.139 6.011 45.092 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.476 Vibrational 13.362 0.049 0.007 Q Log10(Q) Ln(Q) Total Bot 0.210380D-01 -1.676995 -3.861424 Total V=0 0.130628D+09 8.116037 18.687865 Vib (Bot) 0.161118D-09 -9.792856 -22.548884 Vib (V=0) 0.100041D+01 0.000176 0.000405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.434626D+02 1.638116 3.771901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000008592 0.000000000 -0.000006753 2 1 -0.000009066 0.000000000 0.000020378 3 1 0.000017658 -0.000000000 -0.000013626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020378 RMS 0.000011127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020499 RMS 0.000019116 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 0.53639 R2 -0.00527 0.53639 A1 0.02982 0.02982 0.15667 ITU= 0 Eigenvalues --- 0.15198 0.53581 0.54166 Angle between quadratic step and forces= 33.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81990 0.00002 0.00000 0.00003 0.00003 1.81993 R2 1.81990 0.00002 0.00000 0.00003 0.00003 1.81993 A1 1.83646 0.00002 0.00000 0.00009 0.00009 1.83655 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.402748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.963 -DE/DX = 0.0 ! ! R2 R(1,3) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.2216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.819081D+00 0.208190D+01 0.694446D+01 x 0.643999D+00 0.163688D+01 0.546005D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.506121D+00 0.128643D+01 0.429108D+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 0.752973D+01 0.111579D+01 0.124148D+01 aniso 0.134284D+01 0.198989D+00 0.221405D+00 xx 0.755323D+01 0.111927D+01 0.124536D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715070D+01 0.105962D+01 0.117899D+01 zx -0.682471D+00 -0.101132D+00 -0.112524D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.788526D+01 0.116848D+01 0.130010D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 -0.00000000 0.01753899 1 -1.44596122 -0.00000000 1.12262843 1 1.44596122 0.00000000 1.12262843 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.819081D+00 0.208190D+01 0.694446D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.819081D+00 0.208190D+01 0.694446D+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 0.752973D+01 0.111579D+01 0.124148D+01 aniso 0.134284D+01 0.198989D+00 0.221405D+00 xx 0.842162D+01 0.124796D+01 0.138854D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715070D+01 0.105962D+01 0.117899D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.701687D+01 0.103979D+01 0.115693D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\H2O1\BESSELMAN\03-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2O water\\0,1\O,0.0072973328,0.,0.0057350001\H,-0.0057240 697,0.,0.9686951941\H,0.9398934539,0.,-0.2345281207\\Version=ES64L-G16 RevC.01\State=1-A1\HF=-76.4595269\RMSD=4.230e-10\RMSF=1.113e-05\ZeroPo int=0.0212907\Thermal=0.0241262\ETot=-76.4354007\HTot=-76.4344565\GTot =-76.455881\Dipole=0.6439995,0.,0.5061215\DipoleDeriv=-0.4329473,0.,0. 0673031,0.,-0.741194,0.,0.0673031,0.,-0.4656914,0.2898836,0.,-0.061021 5,0.,0.370597,0.,-0.0419968,0.,0.1594358,0.1430637,0.,-0.0062816,0.,0. 370597,0.,-0.0253063,0.,0.3062557\Polar=7.5532287,0.,7.1506979,-0.6824 706,0.,7.8852623\Quadrupole=0.4074279,-1.1794497,0.7720218,0.,-0.74939 57,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.53797588,0.,0.00000376,-0.11 466360,0.,0.59376168,-0.04388974,0.,-0.02708857,0.04782939,0.,-0.00000 188,0.,0.,-0.00000311,0.03223804,0.,-0.52197904,-0.02299592,0.,0.53585 394,-0.49408614,0.,0.14175217,-0.00393965,0.,-0.00924213,0.49802579,0. ,-0.00000188,0.,0.,0.00000499,0.,0.,-0.00000311,0.08242556,0.,-0.07178 264,0.05008449,0.,-0.01387490,-0.13251005,0.,0.08565754\\0.00000859,0. ,0.00000675,0.00000907,0.,-0.00002038,-0.00001766,0.,0.00001363\\\@ The archive entry for this job was punched. Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 12:26:27 2024.