Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/389037/Gau-1460222.inp" -scrdir="/scratch/webmo-1704971/389037/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1460223. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 23-Jun-2026 ****************************************** ------------------------------------------------- #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 0.96479 B2 0.96479 A1 104.60105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9648 estimate D2E/DX2 ! ! R2 R(1,3) 0.9648 estimate D2E/DX2 ! ! A1 A(2,1,3) 104.601 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 0.964791 3 1 0 0.933633 0.000000 -0.243211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964791 0.000000 3 H 0.964791 1.526742 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 0.117998 2 1 0 0.000000 0.763371 -0.471991 3 1 0 -0.000000 -0.763371 -0.471991 --------------------------------------------------------------------- Rotational constants (GHZ): 811.0724212 430.2597752 281.1268721 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 9.1224258881 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= 3.04D-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=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) = -76.4595140551 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 2.0032 ********************************************************************** 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 -- -19.13349 -1.02094 -0.54034 -0.39877 -0.32254 Alpha virt. eigenvalues -- 0.01947 0.09537 0.15100 0.15146 0.17397 Alpha virt. eigenvalues -- 0.20505 0.46899 0.48603 0.92327 0.93978 Alpha virt. eigenvalues -- 0.99106 1.13076 1.14161 1.26881 1.27462 Alpha virt. eigenvalues -- 1.64737 1.68633 1.70323 2.03496 2.04109 Alpha virt. eigenvalues -- 2.31327 2.38059 2.50050 2.83745 2.96351 Alpha virt. eigenvalues -- 4.92247 5.35703 5.82393 6.76627 6.78852 Alpha virt. eigenvalues -- 6.86043 6.91211 7.08985 49.83570 Condensed to atoms (all electrons): 1 2 3 1 O 7.920155 0.311685 0.311685 2 H 0.311685 0.440213 -0.023660 3 H 0.311685 -0.023660 0.440213 Mulliken charges: 1 1 O -0.543525 2 H 0.271763 3 H 0.271763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 20.0938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0925 Tot= 2.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8376 YY= -4.4419 ZZ= -6.4743 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5864 YY= 1.8094 ZZ= -0.2230 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4649 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4172 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3810 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7053 YYYY= -6.5790 ZZZZ= -8.0394 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6784 XXZZ= -2.6804 YYZZ= -2.0997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.122425888149D+00 E-N=-1.991271855469D+02 KE= 7.621561309212D+01 Symmetry A1 KE= 6.801534659066D+01 Symmetry A2 KE= 4.915699998836D-34 Symmetry B1 KE= 4.532519554407D+00 Symmetry B2 KE= 3.667746947054D+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 0.002396439 0.000000000 0.001852144 2 1 -0.000835835 -0.000000000 -0.001394951 3 1 -0.001560604 -0.000000000 -0.000457193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396439 RMS 0.001267648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523888 RMS 0.001439214 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 0.54455 R2 0.00000 0.54455 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.54455 0.54455 RFO step: Lambda=-2.16606807D-05 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00479402 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.45D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82319 -0.00139 0.00000 -0.00256 -0.00256 1.82063 R2 1.82319 -0.00139 0.00000 -0.00256 -0.00256 1.82063 A1 1.82563 0.00152 0.00000 0.00952 0.00952 1.83516 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.004785 0.001200 NO Predicted change in Energy=-1.083034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002355 -0.000000 0.001820 2 1 0 -0.002232 -0.000000 0.965245 3 1 0 0.933510 0.000000 -0.245486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963436 0.000000 3 H 0.963436 1.530190 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 0.117105 2 1 0 -0.000000 0.765095 -0.468419 3 1 0 -0.000000 -0.765095 -0.468419 --------------------------------------------------------------------- Rotational constants (GHZ): 823.4902558 428.3228020 281.7670351 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 9.1339919564 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-1704971/389037/Gau-1460223.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) = -76.4595265676 A.U. after 6 cycles NFock= 6 Conv=0.97D-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 0.000438765 0.000000000 0.000339109 2 1 -0.000095777 -0.000000000 -0.000329484 3 1 -0.000342988 -0.000000000 -0.000009625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438765 RMS 0.000245623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329024 RMS 0.000287474 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= -1.25D-05 DEPred=-1.08D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 5.0454D-01 3.0566D-02 Trust test= 1.16D+00 RLast= 1.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.51685 R2 -0.02771 0.51685 A1 0.01964 0.01964 0.15198 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14970 0.49141 0.54455 RFO step: Lambda=-9.58311794D-08 EMin= 1.49703466D-01 Quartic linear search produced a step of 0.18474. Iteration 1 RMS(Cart)= 0.00068548 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.20D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82063 -0.00033 -0.00047 -0.00025 -0.00073 1.81990 R2 1.82063 -0.00033 -0.00047 -0.00025 -0.00073 1.81990 A1 1.83516 0.00018 0.00176 -0.00040 0.00136 1.83651 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000287 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-3.591980D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9634 -DE/DX = -0.0003 ! ! R2 R(1,3) 0.9634 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 105.1467 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002355 -0.000000 0.001820 2 1 0 -0.002232 -0.000000 0.965245 3 1 0 0.933510 0.000000 -0.245486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963436 0.000000 3 H 0.963436 1.530190 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 0.117105 2 1 0 0.000000 0.765095 -0.468419 3 1 0 -0.000000 -0.765095 -0.468419 --------------------------------------------------------------------- Rotational constants (GHZ): 823.4902558 428.3228020 281.7670351 ********************************************************************** 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 -- -19.13308 -1.02115 -0.54185 -0.39788 -0.32254 Alpha virt. eigenvalues -- 0.01986 0.09569 0.15090 0.15147 0.17415 Alpha virt. eigenvalues -- 0.20441 0.47078 0.48636 0.92237 0.93943 Alpha virt. eigenvalues -- 0.99117 1.13469 1.14077 1.27084 1.27383 Alpha virt. eigenvalues -- 1.64446 1.68592 1.70550 2.03843 2.03887 Alpha virt. eigenvalues -- 2.30844 2.39176 2.49893 2.84111 2.96385 Alpha virt. eigenvalues -- 4.92272 5.35425 5.83357 6.76534 6.78943 Alpha virt. eigenvalues -- 6.85828 6.91293 7.08941 49.83759 Condensed to atoms (all electrons): 1 2 3 1 O 7.918265 0.313287 0.313287 2 H 0.313287 0.438268 -0.023974 3 H 0.313287 -0.023974 0.438268 Mulliken charges: 1 1 O -0.544839 2 H 0.272419 3 H 0.272419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0833 Tot= 2.0833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8356 YY= -4.4204 ZZ= -6.4905 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5868 YY= 1.8284 ZZ= -0.2417 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4566 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4160 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3800 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7043 YYYY= -6.5495 ZZZZ= -8.0310 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6769 XXZZ= -2.6773 YYZZ= -2.1016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.133991956426D+00 E-N=-1.991525338345D+02 KE= 7.621929895043D+01 Symmetry A1 KE= 6.801879631145D+01 Symmetry A2 KE= 2.530340004920D-34 Symmetry B1 KE= 4.531831593586D+00 Symmetry B2 KE= 3.668671045396D+00 B after Tr= -0.003116 0.000000 -0.002408 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=0.96343582 B2=0.96343582 A1=105.14667674 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H2O1\ANZOVINO\23-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2O water\\0, 1\O,0.0023553687,0.,0.0018204014\H,-0.0022320189,0.,0.9652453016\H,0.9 335096148,0.,-0.2454857903\\Version=ES64L-G16RevC.01\State=1-A1\HF=-76 .4595266\RMSD=9.728e-09\RMSF=2.456e-04\Dipole=0.6485134,0.,0.5012186\Q uadrupole=0.395874,-1.1797252,0.7838512,0.,-0.7446777,0.\PG=C02V [C2(O 1),SGV(H2)]\\@ The archive entry for this job was punched. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 23 16:44:36 2026. 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-1704971/389037/Gau-1460223.chk" --------- H2O water --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0023553687,0.,0.0018204014 H,0,-0.0022320189,0.,0.9652453016 H,0,0.9335096148,0.,-0.2454857903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9634 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.1467 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 0.002355 -0.000000 0.001820 2 1 0 -0.002232 -0.000000 0.965245 3 1 0 0.933510 0.000000 -0.245486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963436 0.000000 3 H 0.963436 1.530190 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 0.117105 2 1 0 -0.000000 0.765095 -0.468419 3 1 0 -0.000000 -0.765095 -0.468419 --------------------------------------------------------------------- Rotational constants (GHZ): 823.4902558 428.3228020 281.7670351 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 9.1339919564 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-1704971/389037/Gau-1460223.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) = -76.4595265676 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0032 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= 3.87D+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= 6.08D-01 3.29D-01. 9 vectors produced by pass 2 Test12= 1.89D-15 1.11D-08 XBig12= 5.85D-03 2.62D-02. 9 vectors produced by pass 3 Test12= 1.89D-15 1.11D-08 XBig12= 1.55D-05 1.51D-03. 9 vectors produced by pass 4 Test12= 1.89D-15 1.11D-08 XBig12= 4.90D-08 7.69D-05. 4 vectors produced by pass 5 Test12= 1.89D-15 1.11D-08 XBig12= 3.65D-11 2.60D-06. 1 vectors produced by pass 6 Test12= 1.89D-15 1.11D-08 XBig12= 1.68D-14 5.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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) (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 -- -19.13308 -1.02115 -0.54185 -0.39788 -0.32254 Alpha virt. eigenvalues -- 0.01986 0.09569 0.15090 0.15147 0.17415 Alpha virt. eigenvalues -- 0.20441 0.47078 0.48636 0.92237 0.93943 Alpha virt. eigenvalues -- 0.99117 1.13469 1.14077 1.27084 1.27383 Alpha virt. eigenvalues -- 1.64446 1.68592 1.70550 2.03843 2.03887 Alpha virt. eigenvalues -- 2.30844 2.39176 2.49893 2.84111 2.96385 Alpha virt. eigenvalues -- 4.92272 5.35425 5.83357 6.76534 6.78943 Alpha virt. eigenvalues -- 6.85828 6.91293 7.08941 49.83759 Condensed to atoms (all electrons): 1 2 3 1 O 7.918265 0.313287 0.313287 2 H 0.313287 0.438268 -0.023974 3 H 0.313287 -0.023974 0.438268 Mulliken charges: 1 1 O -0.544839 2 H 0.272419 3 H 0.272419 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 APT charges: 1 1 O -0.546041 2 H 0.273020 3 H 0.273020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0772 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.0833 Tot= 2.0833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8356 YY= -4.4204 ZZ= -6.4905 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5868 YY= 1.8284 ZZ= -0.2417 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4566 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4160 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.3800 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7043 YYYY= -6.5495 ZZZZ= -8.0310 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.6769 XXZZ= -2.6773 YYZZ= -2.1016 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.133991956426D+00 E-N=-1.991525339710D+02 KE= 7.621929901428D+01 Symmetry A1 KE= 6.801879638906D+01 Symmetry A2 KE= 7.274463043255D-34 Symmetry B1 KE= 4.531831593162D+00 Symmetry B2 KE= 3.668671032053D+00 Exact polarizability: 7.153 0.000 8.427 0.000 0.000 7.024 Approx polarizability: 7.576 0.000 10.492 0.000 -0.000 8.404 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 --- 0.0005 0.0010 0.0011 62.0075 71.7196 87.1718 Low frequencies --- 1620.4325 3806.4329 3910.1670 Diagonal vibrational polarizability: 0.0000000 0.1019596 0.8256650 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 -- 1620.4325 3806.4329 3910.1670 Red. masses -- 1.0833 1.0446 1.0825 Frc consts -- 1.6760 8.9172 9.7514 IR Inten -- 79.1792 7.6325 57.9276 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 -- 2.191576 4.213507 6.405083 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) 39.52130 20.55625 13.52269 Rotational constants (GHZ): 823.49026 428.32280 281.76704 Zero-point vibrational energy 55847.9 (Joules/Mol) 13.34796 (Kcal/Mol) Vibrational temperatures: 2331.44 5476.61 5625.86 (Kelvin) Zero-point correction= 0.021271 (Hartree/Particle) Thermal correction to Energy= 0.024107 Thermal correction to Enthalpy= 0.025051 Thermal correction to Gibbs Free Energy= 0.003625 Sum of electronic and zero-point Energies= -76.438255 Sum of electronic and thermal Energies= -76.435420 Sum of electronic and thermal Enthalpies= -76.434476 Sum of electronic and thermal Free Energies= -76.455901 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.127 6.010 45.095 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.479 Vibrational 13.350 0.049 0.007 Q Log10(Q) Ln(Q) Total Bot 0.215068D-01 -1.667424 -3.839386 Total V=0 0.130827D+09 8.116697 18.689387 Vib (Bot) 0.164457D-09 -9.783947 -22.528371 Vib (V=0) 0.100040D+01 0.000175 0.000402 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.435289D+02 1.638778 3.773426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000438762 0.000000000 0.000339108 2 1 -0.000095778 0.000000000 -0.000329481 3 1 -0.000342984 -0.000000000 -0.000009627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438762 RMS 0.000245621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000329021 RMS 0.000287472 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 0.53497 R2 -0.00523 0.53497 A1 0.02983 0.02983 0.15684 ITU= 0 Eigenvalues --- 0.15212 0.53445 0.54020 Angle between quadratic step and forces= 33.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069902 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82063 -0.00033 0.00000 -0.00070 -0.00070 1.81993 R2 1.82063 -0.00033 0.00000 -0.00070 -0.00070 1.81993 A1 1.83516 0.00018 0.00000 0.00140 0.00140 1.83655 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000287 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-3.539507D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9634 -DE/DX = -0.0003 ! ! R2 R(1,3) 0.9634 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 105.1467 -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 0.819628D+00 0.208329D+01 0.694909D+01 x 0.648513D+00 0.164836D+01 0.549833D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.501219D+00 0.127397D+01 0.424951D+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 0.753440D+01 0.111648D+01 0.124225D+01 aniso 0.134294D+01 0.199004D+00 0.221422D+00 xx 0.754848D+01 0.111857D+01 0.124458D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715264D+01 0.105991D+01 0.117931D+01 zx -0.678680D+00 -0.100570D+00 -0.111899D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.790207D+01 0.117097D+01 0.130288D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 -0.00000000 0.00562543 1 -1.44582024 -0.00000000 1.11210491 1 1.44582024 0.00000000 1.11210491 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.819628D+00 0.208329D+01 0.694909D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.819628D+00 0.208329D+01 0.694909D+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 0.753440D+01 0.111648D+01 0.124225D+01 aniso 0.134294D+01 0.199004D+00 0.221422D+00 xx 0.842660D+01 0.124869D+01 0.138936D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.715264D+01 0.105991D+01 0.117931D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.702395D+01 0.104084D+01 0.115809D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H2O1\ANZOVINO\23-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H2O water\\0,1\O,0.0023553687,0.,0.0018204014\H,-0.00223201 89,0.,0.9652453016\H,0.9335096148,0.,-0.2454857903\\Version=ES64L-G16R evC.01\State=1-A1\HF=-76.4595266\RMSD=6.913e-10\RMSF=2.456e-04\ZeroPoi nt=0.0212713\Thermal=0.0241068\ETot=-76.4354197\HTot=-76.4344755\GTot= -76.4559015\Dipole=0.6485134,0.,0.5012186\DipoleDeriv=-0.4312138,0.,0. 0670582,0.,-0.7407567,0.,0.0670582,0.,-0.4661511,0.2887813,0.,-0.06221 77,0.,0.3703784,0.,-0.0429643,0.,0.1599011,0.1424325,0.,-0.0048404,0., 0.3703784,0.,-0.0240938,0.,0.30625\Polar=7.5484788,0.,7.1526398,-0.678 6798,0.,7.902071\Quadrupole=0.3958741,-1.1797252,0.7838512,0.,-0.74467 77,0.\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.53506460,0.,0.00051477,-0.11 324365,0.,0.59406455,-0.04402091,0.,-0.03124105,0.04766744,0.,-0.00025 738,0.,0.,0.00020201,0.02803526,0.,-0.52054366,-0.01875958,0.,0.534799 04,-0.49104369,0.,0.14448470,-0.00364653,0.,-0.00927567,0.49469021,0., -0.00025738,0.,0.,0.00005537,0.,0.,0.00020201,0.08520840,0.,-0.0735208 9,0.05000063,0.,-0.01425538,-0.13520903,0.,0.08777627\\-0.00043876,0., -0.00033911,0.00009578,0.,0.00032948,0.00034298,0.,0.00000963\\\@ The archive entry for this job was punched. THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 4.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 23 16:44:41 2026.