Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/home/nora/SU/G16/P1-opt/Gau-3230713.inp" -scrdir="/home/nora/SU/G16/P1-opt/" Entering Link 1 = /opt/g16/l1.exe PID= 3230715. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 14-Jul-2026 ****************************************** %chk=job.chk %nprocshared=10 Will use up to 10 processors via shared memory. %mem=40GB -------------------- #P B3LYP/def2SVP Opt -------------------- 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=43,7=101,11=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=43,7=101,11=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; Leave Link 1 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l101.exe) ---------------- H2O Optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.2 0. H 1.2 0. 0. H -1.2 0. 0. Add virtual bond connecting atoms H2 and O1 Dist= 2.30D+00. Add virtual bond connecting atoms H3 and O1 Dist= 2.30D+00. ITRead= 0 0 0 MicOpt= -1 -1 -1 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 6.0 elap: 0.6 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2166 estimate D2E/DX2 ! ! R2 R(1,3) 1.2166 estimate D2E/DX2 ! ! A1 A(2,1,3) 161.0754 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 Leave Link 103 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 0.1 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.200000 0.000000 2 1 0 1.200000 0.000000 0.000000 3 1 0 -1.200000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.216553 0.000000 3 H 1.216553 2.400000 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 0.040000 2 1 0 0.000000 1.200000 -0.160000 3 1 0 -0.000000 -1.200000 -0.160000 --------------------------------------------------------------------- Rotational constants (GHZ): 7058.0945675 174.1163557 169.9244833 Leave Link 202 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 0.6 elap: 0.1 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.1801863110 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 265. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 7.48D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:23:58 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.2892535656089 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 0 IDiag 1: E= -76.1211442076487 DIIS: error= 7.28D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.1211442076487 IErMin= 1 ErrMin= 7.28D-02 ErrMax= 7.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01 IDIUse=3 WtCom= 2.72D-01 WtEn= 7.28D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.012 Goal= None Shift= 0.000 GapD= 0.012 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.19D-02 MaxDP=3.25D-01 OVMax= 2.85D-01 Cycle 2 Pass 0 IDiag 1: E= -76.1514426928384 Delta-E= -0.030298485190 Rises=F Damp=T DIIS: error= 1.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.1514426928384 IErMin= 2 ErrMin= 1.95D-02 ErrMax= 1.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 1.25D-01 IDIUse=3 WtCom= 8.05D-01 WtEn= 1.95D-01 Coeff-Com: -0.292D+00 0.129D+01 Coeff-En: 0.152D+00 0.848D+00 Coeff: -0.205D+00 0.121D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.47D-03 MaxDP=5.48D-02 DE=-3.03D-02 OVMax= 4.76D-01 Cycle 3 Pass 0 IDiag 1: E= -76.2241178697986 Delta-E= -0.072675176960 Rises=F Damp=F DIIS: error= 3.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.2241178697986 IErMin= 3 ErrMin= 3.27D-03 ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 8.69D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02 Coeff-Com: -0.619D-01 0.218D+00 0.844D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.599D-01 0.211D+00 0.849D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=4.95D-03 DE=-7.27D-02 OVMax= 5.27D-03 Cycle 4 Pass 0 IDiag 1: E= -76.2243517649856 Delta-E= -0.000233895187 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.2243517649856 IErMin= 4 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.152D-01-0.607D-02 0.368D-02 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.150D-01-0.600D-02 0.363D-02 0.102D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=1.85D-03 DE=-2.34D-04 OVMax= 3.20D-03 Cycle 5 Pass 0 IDiag 1: E= -76.2243885920889 Delta-E= -0.000036827103 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.2243885920889 IErMin= 5 ErrMin= 1.56D-04 ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-07 BMatP= 3.54D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.343D-02 0.644D-02-0.348D-01 0.689D-01 0.963D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.343D-02 0.643D-02-0.348D-01 0.688D-01 0.963D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=3.73D-04 DE=-3.68D-05 OVMax= 1.03D-03 Cycle 6 Pass 0 IDiag 1: E= -76.2243892372703 Delta-E= -0.000000645181 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.2243892372703 IErMin= 6 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 7.80D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: -0.226D-02 0.278D-02-0.899D-02-0.317D-02-0.152D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D-02 0.277D-02-0.897D-02-0.317D-02-0.152D+00 0.116D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.23D-04 DE=-6.45D-07 OVMax= 1.97D-04 Cycle 7 Pass 0 IDiag 1: E= -76.2243895757871 Delta-E= -0.000000338517 Rises=F Damp=F DIIS: error= 2.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.2243895757871 IErMin= 7 ErrMin= 2.89D-05 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 4.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.835D-04 0.201D-03-0.128D-02 0.340D-01-0.303D+00 Coeff-Com: 0.127D+01 Coeff: -0.471D-04 0.835D-04 0.201D-03-0.128D-02 0.340D-01-0.303D+00 Coeff: 0.127D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.20D-05 DE=-3.39D-07 OVMax= 5.17D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -76.2243896381502 Delta-E= -0.000000062363 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.2243896381502 IErMin= 1 ErrMin= 6.37D-07 ErrMax= 6.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=3.20D-05 DE=-6.24D-08 OVMax= 3.15D-06 Cycle 9 Pass 1 IDiag 1: E= -76.2243896381313 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -76.2243896381502 IErMin= 1 ErrMin= 6.37D-07 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D+00 0.360D+00 Coeff: 0.640D+00 0.360D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=1.43D-06 DE= 1.89D-11 OVMax= 2.08D-06 Cycle 10 Pass 1 IDiag 1: E= -76.2243896381609 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.2243896381609 IErMin= 3 ErrMin= 2.26D-08 ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-15 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-01 0.146D-01 0.954D+00 Coeff: 0.318D-01 0.146D-01 0.954D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=2.78D-08 DE=-2.96D-11 OVMax= 3.59D-08 SCF Done: E(RB3LYP) = -76.2243896382 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0134 KE= 7.521468528284D+01 PE=-1.948941806336D+02 EE= 3.627491940159D+01 Leave Link 502 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.08995 -0.85600 -0.46420 -0.24726 -0.24146 Alpha virt. eigenvalues -- -0.06658 0.07628 0.38098 0.54012 0.93236 Alpha virt. eigenvalues -- 0.93312 1.07222 1.21926 1.29842 1.42467 Alpha virt. eigenvalues -- 1.57316 1.58943 1.71738 2.11634 2.71146 Alpha virt. eigenvalues -- 2.71188 2.89230 3.03352 3.70238 Condensed to atoms (all electrons): 1 2 3 1 O 8.110928 0.254656 0.254656 2 H 0.254656 0.456519 -0.021296 3 H 0.254656 -0.021296 0.456519 Mulliken charges: 1 1 O -0.620241 2 H 0.310120 3 H 0.310120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 22.0542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.7575 Tot= 0.7575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5321 YY= -0.6058 ZZ= -7.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3577 YY= 4.5686 ZZ= -2.2109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0377 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0132 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.8061 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.5672 YYYY= -3.3755 ZZZZ= -5.7666 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -3.2930 XXZZ= -1.8897 YYZZ= -3.1631 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.180186310976D+00 E-N=-1.948941808685D+02 KE= 7.521468528284D+01 Symmetry A1 KE= 6.781413820786D+01 Symmetry A2 KE= 2.157748030163D-35 Symmetry B1 KE= 4.574932062807D+00 Symmetry B2 KE= 2.825615012172D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.6 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 265. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-8.73184744D-17 0.00000000D+00-2.98014544D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.020488618 -0.000000000 2 1 -0.129418673 -0.010244309 0.000000000 3 1 0.129418673 -0.010244309 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.129418673 RMS 0.061579272 Leave Link 716 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125973638 RMS 0.110970652 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11097D+00 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.23495 R2 0.00000 0.23495 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.23495 0.23495 RFO step: Lambda=-1.10961160D-01 EMin= 1.60000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.18281822 RMS(Int)= 0.00846351 Iteration 2 RMS(Cart)= 0.00686388 RMS(Int)= 0.00003684 Iteration 3 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29895 -0.12597 0.00000 -0.18844 -0.18844 2.11051 R2 2.29895 -0.12597 0.00000 -0.18844 -0.18844 2.11051 A1 2.81130 -0.07214 0.00000 -0.13777 -0.13777 2.67352 Item Value Threshold Converged? Maximum Force 0.125974 0.000450 NO RMS Force 0.110971 0.000300 NO Maximum Displacement 0.214695 0.001800 NO RMS Displacement 0.183007 0.001200 NO Predicted change in Energy=-4.755464D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.239332 0.000000 2 1 0 1.086388 -0.019666 0.000000 3 1 0 -1.086388 -0.019666 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.116834 0.000000 3 H 1.116834 2.172776 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 4.91D-17 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 0.051800 2 1 0 -0.000000 1.086388 -0.207198 3 1 0 -0.000000 -1.086388 -0.207198 --------------------------------------------------------------------- Rotational constants (GHZ): 4208.7757634 212.4379185 202.2303438 Leave Link 202 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.8246511284 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 267. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 6.45D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "job.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.3323948475173 Leave Link 401 at Tue Jul 14 11:23:59 2026, MaxMem= 5368709120 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 0 IDiag 1: E= -76.2754957124388 DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.2754957124388 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 3.29D-03 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.13D-03 MaxDP=9.59D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -76.1895803465543 Delta-E= 0.085915365885 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 6.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -76.2754957124388 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 6.31D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-01 BMatP= 3.29D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D+00 0.814D-01 Coeff: 0.919D+00 0.814D-01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.88D-03 MaxDP=2.01D-02 DE= 8.59D-02 OVMax= 2.60D-02 Cycle 3 Pass 0 IDiag 1: E= -76.2789070049382 Delta-E= -0.089326658384 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.2789070049382 IErMin= 3 ErrMin= 2.20D-03 ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.95D-05 BMatP= 3.29D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-01 0.259D-01 0.952D+00 Coeff: 0.218D-01 0.259D-01 0.952D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=2.67D-03 DE=-8.93D-02 OVMax= 3.30D-03 Cycle 4 Pass 0 IDiag 1: E= -76.2789775334217 Delta-E= -0.000070528484 Rises=F Damp=F DIIS: error= 9.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.2789775334217 IErMin= 4 ErrMin= 9.19D-05 ErrMax= 9.19D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-07 BMatP= 8.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.111D-02 0.236D-01 0.977D+00 Coeff: -0.169D-02 0.111D-02 0.236D-01 0.977D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=1.41D-04 DE=-7.05D-05 OVMax= 3.72D-04 Cycle 5 Pass 0 IDiag 1: E= -76.2789777123436 Delta-E= -0.000000178922 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.2789777123436 IErMin= 5 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.170D-03-0.863D-02 0.270D+00 0.739D+00 Coeff: -0.113D-02 0.170D-03-0.863D-02 0.270D+00 0.739D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.20D-05 DE=-1.79D-07 OVMax= 4.44D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -76.2789773669676 Delta-E= 0.000000345376 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.2789773669676 IErMin= 1 ErrMin= 4.47D-06 ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-10 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.20D-05 DE= 3.45D-07 OVMax= 1.60D-05 Cycle 7 Pass 1 IDiag 1: E= -76.2789773668467 Delta-E= 0.000000000121 Rises=F Damp=F DIIS: error= 5.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -76.2789773669676 IErMin= 1 ErrMin= 4.47D-06 ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.27D-10 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D+00 0.433D+00 Coeff: 0.567D+00 0.433D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=7.97D-06 DE= 1.21D-10 OVMax= 1.05D-05 Cycle 8 Pass 1 IDiag 1: E= -76.2789773674765 Delta-E= -0.000000000630 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.2789773674765 IErMin= 3 ErrMin= 7.45D-07 ErrMax= 7.45D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-11 BMatP= 5.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-01 0.765D-01 0.101D+01 Coeff: -0.826D-01 0.765D-01 0.101D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=1.04D-06 DE=-6.30D-10 OVMax= 2.25D-06 Cycle 9 Pass 1 IDiag 1: E= -76.2789773674909 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.2789773674909 IErMin= 4 ErrMin= 8.77D-08 ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-13 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-01 0.343D-02 0.103D+00 0.924D+00 Coeff: -0.302D-01 0.343D-02 0.103D+00 0.924D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.06D-07 DE=-1.44D-11 OVMax= 2.41D-07 Cycle 10 Pass 1 IDiag 1: E= -76.2789773674910 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.27D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.2789773674910 IErMin= 5 ErrMin= 7.27D-09 ErrMax= 7.27D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.38D-16 BMatP= 1.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.344D-03-0.356D-03 0.146D+00 0.856D+00 Coeff: -0.248D-02 0.344D-03-0.356D-03 0.146D+00 0.856D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=8.07D-10 MaxDP=4.36D-09 DE=-9.95D-14 OVMax= 8.99D-09 SCF Done: E(RB3LYP) = -76.2789773675 A.U. after 10 cycles NFock= 10 Conv=0.81D-09 -V/T= 2.0122 KE= 7.535711705647D+01 PE=-1.961998093653D+02 EE= 3.673906381295D+01 Leave Link 502 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 267. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-6.97535862D-17 0.00000000D+00-3.95973198D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.014786806 -0.000000000 2 1 -0.112491121 -0.007393403 0.000000000 3 1 0.112491121 -0.007393403 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.112491121 RMS 0.053371319 Leave Link 716 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107709926 RMS 0.096843320 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .96843D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.46D-02 DEPred=-4.76D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.18224 R2 -0.05271 0.18224 A1 -0.04461 -0.04461 0.13587 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.566 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88524. Iteration 1 RMS(Cart)= 0.21239866 RMS(Int)= 0.13821092 Iteration 2 RMS(Cart)= 0.13909488 RMS(Int)= 0.00220286 Iteration 3 RMS(Cart)= 0.00164145 RMS(Int)= 0.00000259 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.13D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 5.15D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11051 -0.10771 -0.35525 0.00000 -0.35525 1.75526 R2 2.11051 -0.10771 -0.35525 0.00000 -0.35525 1.75526 A1 2.67352 -0.07024 -0.25973 0.00000 -0.25973 2.41379 Item Value Threshold Converged? Maximum Force 0.107710 0.000450 NO RMS Force 0.096843 0.000300 NO Maximum Displacement 0.412660 0.001800 NO RMS Displacement 0.342919 0.001200 NO Predicted change in Energy=-8.207194D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.287063 -0.000000 2 1 0 0.868018 -0.043531 0.000000 3 1 0 -0.868018 -0.043531 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.928842 0.000000 3 H 0.928842 1.736036 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 5.20D-16 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 0.066119 2 1 0 -0.000000 0.868018 -0.264475 3 1 0 -0.000000 -0.868018 -0.264475 --------------------------------------------------------------------- Rotational constants (GHZ): 2583.1968136 332.7704264 294.7946374 Leave Link 202 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.4202937462 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 4.32D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "job.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.3839523863763 Leave Link 401 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 0 IDiag 1: E= -76.3188272515969 DIIS: error= 3.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3188272515969 IErMin= 1 ErrMin= 3.21D-02 ErrMax= 3.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 1.82D-02 IDIUse=3 WtCom= 6.79D-01 WtEn= 3.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=1.15D-02 MaxDP=1.02D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -76.2490086295096 Delta-E= 0.069818622087 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 7.03D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -76.3188272515969 IErMin= 1 ErrMin= 3.21D-02 ErrMax= 7.03D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-01 BMatP= 1.82D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.796D+00 0.204D+00 Coeff: 0.796D+00 0.204D+00 Gap= 0.504 Goal= None Shift= 0.000 RMSDP=6.74D-03 MaxDP=5.00D-02 DE= 6.98D-02 OVMax= 4.42D-02 Cycle 3 Pass 0 IDiag 1: E= -76.3346519856075 Delta-E= -0.085643356098 Rises=F Damp=F DIIS: error= 6.61D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3346519856075 IErMin= 3 ErrMin= 6.61D-03 ErrMax= 6.61D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-03 BMatP= 1.82D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-01 0.913D-01 0.869D+00 Coeff: 0.399D-01 0.913D-01 0.869D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=8.13D-04 MaxDP=7.28D-03 DE=-8.56D-02 OVMax= 7.93D-03 Cycle 4 Pass 0 IDiag 1: E= -76.3354865210452 Delta-E= -0.000834535438 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3354865210452 IErMin= 4 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.27D-06 BMatP= 1.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.890D-02 0.565D-01 0.936D+00 Coeff: -0.106D-02 0.890D-02 0.565D-01 0.936D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.45D-05 MaxDP=3.54D-04 DE=-8.35D-04 OVMax= 5.47D-04 Cycle 5 Pass 0 IDiag 1: E= -76.3354886642577 Delta-E= -0.000002143212 Rises=F Damp=F DIIS: error= 6.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.3354886642577 IErMin= 5 ErrMin= 6.59D-05 ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 7.85D-08 BMatP= 3.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-03-0.514D-04-0.705D-02 0.173D+00 0.835D+00 Coeff: -0.594D-03-0.514D-04-0.705D-02 0.173D+00 0.835D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=3.08D-05 DE=-2.14D-06 OVMax= 6.78D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -76.3354898354427 Delta-E= -0.000001171185 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3354898354427 IErMin= 1 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-10 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.89D-06 MaxDP=3.08D-05 DE=-1.17D-06 OVMax= 7.97D-06 Cycle 7 Pass 1 IDiag 1: E= -76.3354898354117 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -76.3354898354427 IErMin= 1 ErrMin= 2.29D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-10 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D+00 0.460D+00 Coeff: 0.540D+00 0.460D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=3.37D-06 DE= 3.11D-11 OVMax= 3.22D-06 Cycle 8 Pass 1 IDiag 1: E= -76.3354898355533 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3354898355533 IErMin= 3 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-12 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-01 0.978D-01 0.841D+00 Coeff: 0.613D-01 0.978D-01 0.841D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=2.87D-07 DE=-1.42D-10 OVMax= 3.39D-07 Cycle 9 Pass 1 IDiag 1: E= -76.3354898355540 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3354898355540 IErMin= 4 ErrMin= 2.10D-08 ErrMax= 2.10D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.41D-15 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.229D-02 0.989D-01 0.901D+00 Coeff: -0.200D-02 0.229D-02 0.989D-01 0.901D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=5.53D-09 MaxDP=3.63D-08 DE=-7.11D-13 OVMax= 6.66D-08 SCF Done: E(RB3LYP) = -76.3354898356 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0063 KE= 7.585794506479D+01 PE=-1.994762542991D+02 EE= 3.786252565261D+01 Leave Link 502 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:24:00 2026, MaxMem= 5368709120 cpu: 1.1 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-3.67919989D-17 0.00000000D+00-5.30809842D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 0.075246342 -0.000000000 2 1 0.012661449 -0.037623171 0.000000000 3 1 -0.012661449 -0.037623171 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075246342 RMS 0.031293667 Leave Link 716 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053803878 RMS 0.037270525 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37271D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 R1 0.31457 R2 0.07962 0.31457 A1 -0.02736 -0.02736 0.13810 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13238 0.23495 0.39991 RFO step: Lambda=-2.00669454D-02 EMin= 1.32381991D-01 Quartic linear search produced a step of -0.02307. Iteration 1 RMS(Cart)= 0.08669513 RMS(Int)= 0.08141966 Iteration 2 RMS(Cart)= 0.07326826 RMS(Int)= 0.00363903 Iteration 3 RMS(Cart)= 0.00325035 RMS(Int)= 0.00000038 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.91D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75526 0.02522 0.00820 0.02642 0.03462 1.78988 R2 1.75526 0.02522 0.00820 0.02642 0.03462 1.78988 A1 2.41379 -0.05380 0.00599 -0.34200 -0.33601 2.07779 Item Value Threshold Converged? Maximum Force 0.053804 0.000450 NO RMS Force 0.037271 0.000300 NO Maximum Displacement 0.188698 0.001800 NO RMS Displacement 0.155465 0.001200 NO Predicted change in Energy=-1.092031D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.386917 -0.000000 2 1 0 0.816307 -0.093459 0.000000 3 1 0 -0.816307 -0.093459 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947163 0.000000 3 H 0.947163 1.632614 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 2.94D-16 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 0.096075 2 1 0 -0.000000 0.816307 -0.384301 3 1 0 -0.000000 -0.816307 -0.384301 --------------------------------------------------------------------- Rotational constants (GHZ): 1223.4474612 376.2662608 287.7652390 Leave Link 202 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2632831687 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 4.05D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "job.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.3948203055977 Leave Link 401 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 0 IDiag 1: E= -76.3452610787212 DIIS: error= 1.22D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3452610787212 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 1.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-03 BMatP= 6.01D-03 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.39D-03 MaxDP=7.20D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -76.2721985383379 Delta-E= 0.073062540383 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 5.65D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -76.3452610787212 IErMin= 1 ErrMin= 1.22D-02 ErrMax= 5.65D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-01 BMatP= 6.01D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D+00 0.350D-01 Coeff: 0.965D+00 0.350D-01 Gap= 0.335 Goal= None Shift= 0.000 RMSDP=6.13D-03 MaxDP=3.56D-02 DE= 7.31D-02 OVMax= 4.96D-02 Cycle 3 Pass 0 IDiag 1: E= -76.3521001176806 Delta-E= -0.079901579343 Rises=F Damp=F DIIS: error= 5.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3521001176806 IErMin= 3 ErrMin= 5.15D-03 ErrMax= 5.15D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.98D-04 BMatP= 6.01D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.741D-01 0.967D+00 Coeff: -0.409D-01 0.741D-01 0.967D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.64D-04 MaxDP=6.52D-03 DE=-7.99D-02 OVMax= 4.98D-03 Cycle 4 Pass 0 IDiag 1: E= -76.3525888216593 Delta-E= -0.000488703979 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3525888216593 IErMin= 4 ErrMin= 4.87D-04 ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.85D-06 BMatP= 6.98D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-02 0.144D-01 0.171D+00 0.823D+00 Coeff: -0.856D-02 0.144D-01 0.171D+00 0.823D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=5.69D-05 MaxDP=3.45D-04 DE=-4.89D-04 OVMax= 6.64D-04 Cycle 5 Pass 0 IDiag 1: E= -76.3525914804288 Delta-E= -0.000002658769 Rises=F Damp=F DIIS: error= 8.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.3525914804288 IErMin= 5 ErrMin= 8.69D-05 ErrMax= 8.69D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-07 BMatP= 3.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-04-0.587D-04-0.149D-01 0.700D-01 0.945D+00 Coeff: 0.831D-04-0.587D-04-0.149D-01 0.700D-01 0.945D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.13D-04 DE=-2.66D-06 OVMax= 9.30D-05 Cycle 6 Pass 0 IDiag 1: E= -76.3525916075090 Delta-E= -0.000000127080 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.3525916075090 IErMin= 6 ErrMin= 4.62D-06 ErrMax= 4.62D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-10 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-04-0.304D-04-0.439D-03-0.493D-02-0.500D-01 0.106D+01 Coeff: 0.395D-04-0.304D-04-0.439D-03-0.493D-02-0.500D-01 0.106D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=7.87D-06 DE=-1.27D-07 OVMax= 1.30D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -76.3525912234625 Delta-E= 0.000000384047 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3525912234625 IErMin= 1 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-12 BMatP= 3.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=7.87D-06 DE= 3.84D-07 OVMax= 1.14D-06 Cycle 8 Pass 1 IDiag 1: E= -76.3525912234671 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3525912234671 IErMin= 2 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D-13 BMatP= 3.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00 0.892D+00 Coeff: 0.108D+00 0.892D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.83D-07 DE=-4.68D-12 OVMax= 3.53D-07 Cycle 9 Pass 1 IDiag 1: E= -76.3525912234672 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3525912234672 IErMin= 3 ErrMin= 1.10D-07 ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-13 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01 0.514D+00 0.521D+00 Coeff: -0.346D-01 0.514D+00 0.521D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=1.50D-07 DE=-4.26D-14 OVMax= 1.65D-07 Cycle 10 Pass 1 IDiag 1: E= -76.3525912234674 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.66D-09 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3525912234674 IErMin= 4 ErrMin= 6.66D-09 ErrMax= 6.66D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.80D-16 BMatP= 3.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-02 0.394D-01 0.816D-01 0.886D+00 Coeff: -0.664D-02 0.394D-01 0.816D-01 0.886D+00 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=8.46D-10 MaxDP=7.47D-09 DE=-2.56D-13 OVMax= 9.94D-09 SCF Done: E(RB3LYP) = -76.3525912235 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 2.0066 KE= 7.585412897427D+01 PE=-1.991427390728D+02 EE= 3.767273570639D+01 Leave Link 502 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-3.20531320D-17 0.00000000D+00-6.91113398D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 0.046740965 -0.000000000 2 1 0.000865651 -0.023370482 0.000000000 3 1 -0.000865651 -0.023370482 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046740965 RMS 0.019086282 Leave Link 716 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035265398 RMS 0.022811656 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22812D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.71D-02 DEPred=-1.09D-02 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 8.4853D-01 1.0187D+00 Trust test= 1.57D+00 RLast= 3.40D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.30772 R2 0.07277 0.30772 A1 0.00163 0.00163 0.05551 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05549 0.23495 0.38050 RFO step: Lambda=-1.14639106D-05 EMin= 5.54932628D-02 Quartic linear search produced a step of 0.70457. Iteration 1 RMS(Cart)= 0.09626478 RMS(Int)= 0.02172696 Iteration 2 RMS(Cart)= 0.02357281 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00018502 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.71D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78988 0.01260 0.02439 0.00362 0.02802 1.81790 R2 1.78988 0.01260 0.02439 0.00362 0.02802 1.81790 A1 2.07779 -0.03527 -0.23674 0.00493 -0.23180 1.84598 Item Value Threshold Converged? Maximum Force 0.035265 0.000450 NO RMS Force 0.022812 0.000300 NO Maximum Displacement 0.126138 0.001800 NO RMS Displacement 0.117131 0.001200 NO Predicted change in Energy=-7.111841D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.453666 -0.000000 2 1 0 0.767100 -0.126833 0.000000 3 1 0 -0.767100 -0.126833 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961989 0.000000 3 H 0.961989 1.534201 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 8.64D-16 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 0.116100 2 1 0 -0.000000 0.767100 -0.464400 3 1 0 -0.000000 -0.767100 -0.464400 --------------------------------------------------------------------- Rotational constants (GHZ): 837.8062413 426.0863291 282.4431397 Leave Link 202 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1463050032 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 3.82D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:24:01 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "job.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.3965884193173 Leave Link 401 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 0 IDiag 1: E= -76.3549907984065 DIIS: error= 8.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3549907984065 IErMin= 1 ErrMin= 8.39D-03 ErrMax= 8.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.338 Goal= None Shift= 0.000 GapD= 0.338 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.98D-03 MaxDP=2.51D-02 OVMax= 2.76D-02 Cycle 2 Pass 0 IDiag 1: E= -76.3580604110541 Delta-E= -0.003069612648 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3580604110541 IErMin= 2 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-05 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.785D-02 0.992D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.771D-02 0.992D+00 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=4.80D-03 DE=-3.07D-03 OVMax= 4.17D-03 Cycle 3 Pass 0 IDiag 1: E= -76.3580335226702 Delta-E= 0.000026888384 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -76.3580604110541 IErMin= 2 ErrMin= 1.79D-03 ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.61D-05 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: -0.223D-01 0.565D+00 0.457D+00 Coeff-En: 0.000D+00 0.585D+00 0.415D+00 Coeff: -0.403D-02 0.581D+00 0.423D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=2.45D-03 DE= 2.69D-05 OVMax= 2.70D-03 Cycle 4 Pass 0 IDiag 1: E= -76.3581251408103 Delta-E= -0.000091618140 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3581251408103 IErMin= 4 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 8.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.445D-01 0.354D-01 0.923D+00 Coeff: -0.312D-02 0.445D-01 0.354D-01 0.923D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=1.04D-04 DE=-9.16D-05 OVMax= 1.73D-04 Cycle 5 Pass 0 IDiag 1: E= -76.3581252447010 Delta-E= -0.000000103891 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.3581252447010 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.744D-05-0.911D-02-0.494D-02 0.152D+00 0.862D+00 Coeff: 0.744D-05-0.911D-02-0.494D-02 0.152D+00 0.862D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.62D-05 DE=-1.04D-07 OVMax= 2.52D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -76.3581255390013 Delta-E= -0.000000294300 Rises=F Damp=F DIIS: error= 7.32D-07 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3581255390013 IErMin= 1 ErrMin= 7.32D-07 ErrMax= 7.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.62D-05 DE=-2.94D-07 OVMax= 3.67D-06 Cycle 7 Pass 1 IDiag 1: E= -76.3581255390249 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3581255390249 IErMin= 2 ErrMin= 3.63D-07 ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D+00 0.650D+00 Coeff: 0.350D+00 0.650D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=9.28D-07 DE=-2.35D-11 OVMax= 1.12D-06 Cycle 8 Pass 1 IDiag 1: E= -76.3581255390277 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3581255390277 IErMin= 3 ErrMin= 2.33D-07 ErrMax= 2.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 5.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.350D+00 0.696D+00 Coeff: -0.458D-01 0.350D+00 0.696D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=3.11D-07 DE=-2.87D-12 OVMax= 4.14D-07 Cycle 9 Pass 1 IDiag 1: E= -76.3581255390291 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3581255390291 IErMin= 4 ErrMin= 1.68D-08 ErrMax= 1.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-15 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.601D-01 0.149D+00 0.812D+00 Coeff: -0.205D-01 0.601D-01 0.149D+00 0.812D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.92D-09 MaxDP=2.01D-08 DE=-1.36D-12 OVMax= 3.96D-08 SCF Done: E(RB3LYP) = -76.3581255390 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0068 KE= 7.584365746071D+01 PE=-1.988841656607D+02 EE= 3.753607765774D+01 Leave Link 502 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-2.84197761D-17 0.00000000D+00-7.73816255D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 0.009974227 -0.000000000 2 1 0.000359523 -0.004987113 0.000000000 3 1 -0.000359523 -0.004987113 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009974227 RMS 0.004075486 Leave Link 716 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006834977 RMS 0.004776519 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47765D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.53D-03 DEPred=-7.11D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0550D-01 Trust test= 7.78D-01 RLast= 2.35D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.29145 R2 0.05649 0.29145 A1 0.00192 0.00192 0.12311 ITU= 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.12308 0.23495 0.34798 RFO step: Lambda=-9.48885337D-06 EMin= 1.23079971D-01 Quartic linear search produced a step of 0.20365. Iteration 1 RMS(Cart)= 0.02282510 RMS(Int)= 0.00039577 Iteration 2 RMS(Cart)= 0.00040384 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.53D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 3.55D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81790 0.00330 0.00571 0.00355 0.00925 1.82715 R2 1.81790 0.00330 0.00571 0.00355 0.00925 1.82715 A1 1.84598 -0.00683 -0.04721 0.00232 -0.04488 1.80110 Item Value Threshold Converged? Maximum Force 0.006835 0.000450 NO RMS Force 0.004777 0.000300 NO Maximum Displacement 0.025334 0.001800 NO RMS Displacement 0.023032 0.001200 NO Predicted change in Energy=-2.155753D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.467073 -0.000000 2 1 0 0.757718 -0.133536 0.000000 3 1 0 -0.757718 -0.133536 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966886 0.000000 3 H 0.966886 1.515437 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 7.85D-16 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 0.120122 2 1 0 -0.000000 0.757718 -0.480487 3 1 0 -0.000000 -0.757718 -0.480487 --------------------------------------------------------------------- Rotational constants (GHZ): 782.6429413 436.7032445 280.2999802 Leave Link 202 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1060001333 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 3.80D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "job.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.3960132992926 Leave Link 401 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 0 IDiag 1: E= -76.3581875552451 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3581875552451 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.336 Goal= None Shift= 0.000 GapD= 0.336 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.03D-04 MaxDP=5.60D-03 OVMax= 5.54D-03 Cycle 2 Pass 0 IDiag 1: E= -76.3583101060021 Delta-E= -0.000122550757 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3583101060021 IErMin= 2 ErrMin= 5.05D-04 ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 1.03D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: 0.564D-01 0.944D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.561D-01 0.944D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.25D-03 DE=-1.23D-04 OVMax= 1.16D-03 Cycle 3 Pass 0 IDiag 1: E= -76.3583085090987 Delta-E= 0.000001596903 Rises=F Damp=F DIIS: error= 5.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -76.3583101060021 IErMin= 2 ErrMin= 5.05D-04 ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-06 BMatP= 6.73D-06 IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01 Coeff-Com: -0.202D-01 0.547D+00 0.474D+00 Coeff-En: 0.000D+00 0.566D+00 0.434D+00 Coeff: -0.607D-02 0.560D+00 0.446D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=6.50D-04 DE= 1.60D-06 OVMax= 7.36D-04 Cycle 4 Pass 0 IDiag 1: E= -76.3583149686187 Delta-E= -0.000006459520 Rises=F Damp=F DIIS: error= 3.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3583149686187 IErMin= 4 ErrMin= 3.02D-05 ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 6.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-02 0.966D-01 0.853D-01 0.824D+00 Coeff: -0.586D-02 0.966D-01 0.853D-01 0.824D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.53D-05 DE=-6.46D-06 OVMax= 3.98D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -76.3583153626461 Delta-E= -0.000000394027 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3583153626461 IErMin= 1 ErrMin= 2.80D-06 ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=2.53D-05 DE=-3.94D-07 OVMax= 5.56D-06 Cycle 6 Pass 1 IDiag 1: E= -76.3583153627805 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3583153627805 IErMin= 2 ErrMin= 1.35D-06 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D+00 0.682D+00 Coeff: 0.318D+00 0.682D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=2.28D-06 DE=-1.34D-10 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: E= -76.3583153628074 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 6.59D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3583153628074 IErMin= 3 ErrMin= 6.59D-07 ErrMax= 6.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 5.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.390D+00 0.493D+00 Coeff: 0.117D+00 0.390D+00 0.493D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=8.24D-07 DE=-2.69D-11 OVMax= 1.05D-06 Cycle 8 Pass 1 IDiag 1: E= -76.3583153628179 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3583153628179 IErMin= 4 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-14 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01-0.230D-01 0.130D-01 0.103D+01 Coeff: -0.203D-01-0.230D-01 0.130D-01 0.103D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.44D-07 DE=-1.04D-11 OVMax= 2.40D-07 Cycle 9 Pass 1 IDiag 1: E= -76.3583153628179 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.76D-09 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.3583153628179 IErMin= 5 ErrMin= 2.76D-09 ErrMax= 2.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-16 BMatP= 4.68D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-04-0.114D-02-0.450D-02-0.160D-01 0.102D+01 Coeff: 0.115D-04-0.114D-02-0.450D-02-0.160D-01 0.102D+01 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=5.71D-10 MaxDP=4.93D-09 DE=-4.26D-14 OVMax= 7.21D-09 SCF Done: E(RB3LYP) = -76.3583153628 A.U. after 9 cycles NFock= 9 Conv=0.57D-09 -V/T= 2.0069 KE= 7.583531664906D+01 PE=-1.987956684893D+02 EE= 3.749603634417D+01 Leave Link 502 at Tue Jul 14 11:24:02 2026, MaxMem= 5368709120 cpu: 1.2 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-2.79130937D-17 0.00000000D+00-7.88163890D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000025386 -0.000000000 2 1 -0.000295887 0.000012693 0.000000000 3 1 0.000295887 0.000012693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295887 RMS 0.000139867 Leave Link 716 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317653 RMS 0.000268250 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26825D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.90D-04 DEPred=-2.16D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.4270D+00 1.4026D-01 Trust test= 8.81D-01 RLast= 4.68D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.29419 R2 0.05923 0.29419 A1 -0.00591 -0.00591 0.14277 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14243 0.23495 0.35375 RFO step: Lambda=-7.95313986D-07 EMin= 1.42434539D-01 Quartic linear search produced a step of 0.02696. Iteration 1 RMS(Cart)= 0.00160475 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.85D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.16D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82715 -0.00024 0.00025 -0.00097 -0.00072 1.82643 R2 1.82715 -0.00024 0.00025 -0.00097 -0.00072 1.82643 A1 1.80110 -0.00032 -0.00121 -0.00105 -0.00226 1.79884 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000268 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-5.345910D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.467486 -0.000000 2 1 0 0.756742 -0.133743 0.000000 3 1 0 -0.756742 -0.133743 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966506 0.000000 3 H 0.966506 1.513483 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 1.57D-16 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 0.120246 2 1 0 0.000000 0.756742 -0.480983 3 1 0 -0.000000 -0.756742 -0.480983 --------------------------------------------------------------------- Rotational constants (GHZ): 781.0311845 437.8313185 280.5565947 Leave Link 202 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 39 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1098945186 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Leave Link 301 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 24 RedAO= T EigKep= 3.79D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 25 25 25 25 25 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "job.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.8 elap: 0.1 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=8680372. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368693293 LenY= 5368692227 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. Cycle 1 Pass 1 IDiag 1: E= -76.3583153029202 DIIS: error= 1.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3583153029202 IErMin= 1 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 3.37D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=2.81D-04 OVMax= 2.46D-04 Cycle 2 Pass 1 IDiag 1: E= -76.3583156316614 Delta-E= -0.000000328741 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3583156316614 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-01 0.968D+00 Coeff: 0.315D-01 0.968D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=5.34D-06 MaxDP=4.39D-05 DE=-3.29D-07 OVMax= 5.13D-05 Cycle 3 Pass 1 IDiag 1: E= -76.3583156293747 Delta-E= 0.000000002287 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -76.3583156316614 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.552D+00 0.452D+00 Coeff: -0.402D-02 0.552D+00 0.452D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=2.43D-05 DE= 2.29D-09 OVMax= 2.73D-05 Cycle 4 Pass 1 IDiag 1: E= -76.3583156378599 Delta-E= -0.000000008485 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3583156378599 IErMin= 4 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.781D-01 0.101D+00 0.824D+00 Coeff: -0.317D-02 0.781D-01 0.101D+00 0.824D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.61D-06 DE=-8.49D-09 OVMax= 2.24D-06 Cycle 5 Pass 1 IDiag 1: E= -76.3583156378982 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.3583156378982 IErMin= 5 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-13 BMatP= 5.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03-0.241D-03 0.471D-02 0.138D+00 0.857D+00 Coeff: -0.263D-03-0.241D-03 0.471D-02 0.138D+00 0.857D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.37D-07 DE=-3.83D-11 OVMax= 2.13D-07 Cycle 6 Pass 1 IDiag 1: E= -76.3583156378988 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.89D-09 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.3583156378988 IErMin= 6 ErrMin= 2.89D-09 ErrMax= 2.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-16 BMatP= 7.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.214D-03-0.294D-03-0.495D-02-0.239D-01 0.103D+01 Coeff: 0.102D-04-0.214D-03-0.294D-03-0.495D-02-0.239D-01 0.103D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=1.34D-09 MaxDP=7.41D-09 DE=-5.97D-13 OVMax= 1.71D-08 SCF Done: E(RB3LYP) = -76.3583156379 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0069 KE= 7.583682333818D+01 PE=-1.988036502522D+02 EE= 3.749861675753D+01 Leave Link 502 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 1.1 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 272 LenC2= 79 LenP2D= 271. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l716.exe) Dipole =-2.78298916D-17 0.00000000D+00-7.88750429D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 0.000178058 -0.000000000 2 1 0.000195302 -0.000089029 0.000000000 3 1 -0.000195302 -0.000089029 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195302 RMS 0.000117304 Leave Link 716 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208297 RMS 0.000178625 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17862D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.75D-07 DEPred=-5.35D-07 R= 5.15D-01 Trust test= 5.15D-01 RLast= 2.48D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.36391 R2 0.12896 0.36391 A1 0.04162 0.04162 0.15595 ITU= 0 1 1 1 Eigenvalues --- 0.14597 0.23495 0.50285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.99756698D-07. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.75D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3922830337D-03 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 6.91D-06 Info= 0 Equed=N FErr= 1.14D-15 BErr= 6.05D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.76216 0.23784 Iteration 1 RMS(Cart)= 0.00043414 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.31D-04 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.67D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82643 0.00021 0.00017 0.00022 0.00039 1.82682 R2 1.82643 0.00021 0.00017 0.00022 0.00039 1.82682 A1 1.79884 0.00009 0.00054 -0.00014 0.00040 1.79924 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-9.987835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9665 -DE/DX = 0.0002 ! ! R2 R(1,3) 0.9665 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 103.066 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 0.547 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.467486 -0.000000 2 1 0 0.756742 -0.133743 0.000000 3 1 0 -0.756742 -0.133743 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966506 0.000000 3 H 0.966506 1.513483 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 RotChk: IX=0 Diff= 1.26D-15 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 0.120246 2 1 0 -0.000000 0.756742 -0.480983 3 1 0 -0.000000 -0.756742 -0.480983 --------------------------------------------------------------------- Rotational constants (GHZ): 781.0311845 437.8313185 280.5565947 Leave Link 202 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11964 -0.97990 -0.51164 -0.36798 -0.29169 Alpha virt. eigenvalues -- 0.04483 0.12394 0.55513 0.62077 0.91736 Alpha virt. eigenvalues -- 0.92035 1.00687 1.09520 1.34780 1.39499 Alpha virt. eigenvalues -- 1.54206 1.78703 2.19917 2.24638 2.96080 Alpha virt. eigenvalues -- 2.99675 3.18508 3.48355 3.82078 Condensed to atoms (all electrons): 1 2 3 1 O 7.645663 0.324296 0.324296 2 H 0.324296 0.561585 -0.033009 3 H 0.324296 -0.033009 0.561585 Mulliken charges: 1 1 O -0.294256 2 H 0.147128 3 H 0.147128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.0048 Tot= 2.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0027 YY= -4.3538 ZZ= -5.9364 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2384 YY= 1.4105 ZZ= -0.1721 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.0661 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2770 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1061 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.8412 YYYY= -6.1992 ZZZZ= -6.1581 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.0912 XXZZ= -1.8880 YYZZ= -1.7269 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.109894518551D+00 E-N=-1.988036502220D+02 KE= 7.583682333818D+01 Symmetry A1 KE= 6.766503771567D+01 Symmetry A2 KE= 2.311243013693D-35 Symmetry B1 KE= 4.631275039963D+00 Symmetry B2 KE= 3.540510582548D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 14 11:24:03 2026, MaxMem= 5368709120 cpu: 0.6 elap: 0.1 (Enter /opt/g16/l9999.exe) 1\1\GINC-DIRAC\FOpt\RB3LYP\def2SVP\H2O1\NORA\14-Jul-2026\0\\#P B3LYP/d ef2SVP Opt\\H2O Optimization\\0,1\O,0.,0.4674856534,0.\H,0.7567416168, -0.1337428267,0.\H,-0.7567416168,-0.1337428267,0.\\Version=ES64L-G16Re vB.01\State=1-A1\HF=-76.3583156\RMSD=1.336e-09\RMSF=1.173e-04\Dipole=0 .,-0.7887504,0.\Quadrupole=1.0486482,-0.1279211,-0.9207271,0.,0.,0.\PG =C02V [C2(O1),SGV(H2)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 54.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 14 11:24:04 2026.