Entering Gaussian System, Link 0=g16 Input=water.com Output=water.log Initial command: /home/software/apps/gaussian/g16/l1.exe "/nfs/scratch/ebardoir/Gau-2745044.inp" -scrdir="/nfs/scratch/ebardoir/" Entering Link 1 = /home/software/apps/gaussian/g16/l1.exe PID= 2745045. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Jan-2024 ****************************************** %nprocs=16 Will use up to 16 processors via shared memory. %mem=30GB Default route: MaxDisk=2TB ------------------------------------------------------------------- #p opt freq hf/6-31G* pop=(full,nbo7,chelpg,dipole,atomdipole) prop ------------------------------------------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,15=88,20=3,28=1,40=1,113=1,114=1,124=3103/1,2,12; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,15=88,19=2,20=3,28=1,40=1,113=1,114=1,124=3103/1,2,12; 99/9=1/99; Leave Link 1 at Thu Jan 11 19:00:52 2024, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l101.exe) --------- water_pop --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.57093 0.19031 0. H 0.38907 0.19031 0. H -0.89139 1.09525 0. 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 Thu Jan 11 19:00:52 2024, MaxMem= 4026531840 cpu: 3.0 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 11 19:00:52 2024, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /home/software/apps/gaussian/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.570934 0.190311 0.000000 2 1 0 0.389066 0.190311 0.000000 3 1 0 -0.891389 1.095247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567952 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 0.110812 2 1 0 -0.000000 0.783976 -0.443248 3 1 0 -0.000000 -0.783976 -0.443248 --------------------------------------------------------------------- Rotational constants (GHZ): 919.6759688 407.9403309 282.5913776 Leave Link 202 at Thu Jan 11 19:00:52 2024, MaxMem= 4026531840 cpu: 2.0 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571160303 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Jan 11 19:00:52 2024, MaxMem= 4026531840 cpu: 0.6 elap: 0.1 (Enter /home/software/apps/gaussian/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 NBasis= 19 RedAO= T EigKep= 2.24D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Leave Link 302 at Thu Jan 11 19:00:53 2024, MaxMem= 4026531840 cpu: 5.0 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 11 19:00:53 2024, MaxMem= 4026531840 cpu: 1.9 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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= -76.1024434132480 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Jan 11 19:00:54 2024, MaxMem= 4026531840 cpu: 5.9 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=3309187. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026523637 LenY= 4026522755 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= -75.9261604397499 DIIS: error= 7.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9261604397499 IErMin= 1 ErrMin= 7.89D-02 ErrMax= 7.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.585 Goal= None Shift= 0.000 GapD= 0.585 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.55D-02 MaxDP=1.22D-01 OVMax= 1.25D-01 Cycle 2 Pass 1 IDiag 1: E= -75.9830735643443 Delta-E= -0.056913124594 Rises=F Damp=F DIIS: error= 5.13D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.9830735643443 IErMin= 2 ErrMin= 5.13D-02 ErrMax= 5.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 1.34D-01 IDIUse=3 WtCom= 4.87D-01 WtEn= 5.13D-01 Coeff-Com: 0.337D+00 0.663D+00 Coeff-En: 0.923D-01 0.908D+00 Coeff: 0.211D+00 0.789D+00 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=7.58D-03 MaxDP=5.90D-02 DE=-5.69D-02 OVMax= 4.89D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0080599932261 Delta-E= -0.024986428882 Rises=F Damp=F DIIS: error= 1.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0080599932261 IErMin= 3 ErrMin= 1.25D-02 ErrMax= 1.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 4.09D-02 IDIUse=3 WtCom= 8.75D-01 WtEn= 1.25D-01 Coeff-Com: -0.258D-01 0.170D+00 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D-01 0.149D+00 0.873D+00 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=1.26D-02 DE=-2.50D-02 OVMax= 1.33D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0098375349937 Delta-E= -0.001777541768 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0098375349937 IErMin= 4 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.48D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: 0.606D-02-0.791D-01-0.241D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.596D-02-0.778D-01-0.237D+00 0.131D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=2.12D-03 DE=-1.78D-03 OVMax= 1.73D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0098611199403 Delta-E= -0.000023584947 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0098611199403 IErMin= 5 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.856D-04 0.746D-02 0.137D-01-0.226D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.855D-04 0.745D-02 0.137D-01-0.226D+00 0.120D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=2.92D-04 DE=-2.36D-05 OVMax= 4.40D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0098615957793 Delta-E= -0.000000475839 Rises=F Damp=F DIIS: error= 2.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0098615957793 IErMin= 6 ErrMin= 2.64D-05 ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03 0.175D-02 0.749D-02-0.820D-02-0.288D+00 0.129D+01 Coeff: -0.237D-03 0.175D-02 0.749D-02-0.820D-02-0.288D+00 0.129D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.83D-05 DE=-4.76D-07 OVMax= 1.17D-04 Cycle 7 Pass 1 IDiag 1: E= -76.0098616186153 Delta-E= -0.000000022836 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0098616186153 IErMin= 7 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.973D-03-0.363D-02 0.104D-01 0.952D-01-0.563D+00 Coeff-Com: 0.146D+01 Coeff: 0.101D-03-0.973D-03-0.363D-02 0.104D-01 0.952D-01-0.563D+00 Coeff: 0.146D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.50D-05 DE=-2.28D-08 OVMax= 1.74D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0098616193977 Delta-E= -0.000000000782 Rises=F Damp=F DIIS: error= 8.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0098616193977 IErMin= 8 ErrMin= 8.99D-07 ErrMax= 8.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-12 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.148D-03 0.495D-03-0.240D-02-0.582D-02 0.614D-01 Coeff-Com: -0.288D+00 0.123D+01 Coeff: -0.117D-04 0.148D-03 0.495D-03-0.240D-02-0.582D-02 0.614D-01 Coeff: -0.288D+00 0.123D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=1.48D-06 DE=-7.82D-10 OVMax= 2.35D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0098616194127 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 8.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0098616194127 IErMin= 9 ErrMin= 8.33D-08 ErrMax= 8.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 6.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-06-0.196D-04-0.561D-04 0.445D-03-0.460D-03-0.540D-02 Coeff-Com: 0.523D-01-0.368D+00 0.132D+01 Coeff: 0.892D-06-0.196D-04-0.561D-04 0.445D-03-0.460D-03-0.540D-02 Coeff: 0.523D-01-0.368D+00 0.132D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=2.62D-07 DE=-1.50D-11 OVMax= 4.28D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0098616194131 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0098616194131 IErMin=10 ErrMin= 1.32D-08 ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-15 BMatP= 1.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-07 0.218D-05 0.526D-05-0.693D-04 0.218D-03 0.223D-03 Coeff-Com: -0.708D-02 0.576D-01-0.261D+00 0.121D+01 Coeff: -0.148D-07 0.218D-05 0.526D-05-0.693D-04 0.218D-03 0.223D-03 Coeff: -0.708D-02 0.576D-01-0.261D+00 0.121D+01 Gap= 0.706 Goal= None Shift= 0.000 RMSDP=4.10D-09 MaxDP=2.22D-08 DE=-3.69D-13 OVMax= 3.83D-08 SCF Done: E(RHF) = -76.0098616194 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0028 KE= 7.580129574915D+01 PE=-1.988070587046D+02 EE= 3.783878530576D+01 Leave Link 502 at Thu Jan 11 19:00:54 2024, MaxMem= 4026531840 cpu: 6.4 elap: 0.5 (Enter /home/software/apps/gaussian/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) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55794 -1.33611 -0.71423 -0.56023 -0.49558 Alpha virt. eigenvalues -- 0.21060 0.30390 1.04597 1.11652 1.15955 Alpha virt. eigenvalues -- 1.16929 1.38464 1.41667 2.03063 2.03561 Alpha virt. eigenvalues -- 2.07414 2.62760 2.94203 3.97818 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.55794 -1.33611 -0.71423 -0.56023 -0.49558 1 1 O 1S 0.99463 -0.21029 0.00000 -0.07004 0.00000 2 2S 0.02114 0.47675 0.00000 0.15685 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.63895 4 2PY 0.00000 0.00000 0.50491 0.00000 0.00000 5 2PZ -0.00130 -0.08742 0.00000 0.56099 0.00000 6 3S 0.00416 0.44271 0.00000 0.31450 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51224 8 3PY 0.00000 0.00000 0.30369 0.00000 0.00000 9 3PZ 0.00045 -0.04845 0.00000 0.41274 0.00000 10 4XX -0.00393 -0.00118 0.00000 0.01143 0.00000 11 4YY -0.00422 0.02853 0.00000 -0.00064 0.00000 12 4ZZ -0.00408 0.01897 0.00000 -0.04410 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03241 15 4YZ 0.00000 0.00000 -0.04934 0.00000 0.00000 16 2 H 1S 0.00033 0.12927 0.23262 -0.13730 0.00000 17 2S -0.00022 0.00228 0.10635 -0.08521 0.00000 18 3 H 1S 0.00033 0.12927 -0.23262 -0.13730 0.00000 19 2S -0.00022 0.00228 -0.10635 -0.08521 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.21060 0.30390 1.04597 1.11652 1.15955 1 1 O 1S -0.10245 0.00000 0.00000 0.02998 -0.04518 2 2S 0.06088 0.00000 0.00000 -0.68121 -0.52530 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.32766 -0.12019 0.00000 0.00000 5 2PZ -0.21156 0.00000 0.00000 -0.09523 -0.85212 6 3S 1.42070 0.00000 0.00000 1.03877 1.21732 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.84521 -0.66955 0.00000 0.00000 9 3PZ -0.48752 0.00000 0.00000 0.53123 0.62888 10 4XX -0.07081 0.00000 0.00000 -0.33214 -0.13264 11 4YY -0.05623 0.00000 0.00000 -0.00934 -0.32047 12 4ZZ -0.04523 0.00000 0.00000 -0.23360 -0.21283 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02295 -0.20917 0.00000 0.00000 16 2 H 1S -0.06034 0.04530 0.84584 0.79453 -0.35784 17 2S -1.04332 1.37926 -0.43875 -0.54960 0.09082 18 3 H 1S -0.06034 -0.04530 -0.84584 0.79453 -0.35784 19 2S -1.04332 -1.37926 0.43875 -0.54960 0.09082 11 12 13 14 15 (B1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 1.16929 1.38464 1.41667 2.03063 2.03561 1 1 O 1S 0.00000 0.00000 -0.08200 0.00000 0.00731 2 2S 0.00000 0.00000 -1.46169 0.00000 0.07685 3 2PX -0.96319 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.03857 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.51907 0.00000 -0.00384 6 3S 0.00000 0.00000 3.61316 0.00000 -0.22542 7 3PX 1.03572 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.56952 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.10000 0.00000 0.12298 10 4XX 0.00000 0.00000 -0.32638 0.00000 -0.45246 11 4YY 0.00000 0.00000 -0.63415 0.00000 -0.50278 12 4ZZ 0.00000 0.00000 -0.40103 0.00000 1.01664 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ -0.01364 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00578 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.07753 -0.23996 0.00000 0.08053 17 2S 0.00000 -0.90281 -0.82137 0.00000 0.03389 18 3 H 1S 0.00000 -0.07753 -0.23996 0.00000 0.08053 19 2S 0.00000 0.90281 -0.82137 0.00000 0.03389 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.07414 2.62760 2.94203 3.97818 1 1 O 1S 0.00000 -0.05572 0.00000 -0.46624 2 2S 0.00000 -0.46849 0.00000 0.32559 3 2PX 0.00758 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.02937 0.00000 5 2PZ 0.00000 0.04240 0.00000 0.11065 6 3S 0.00000 1.50221 0.00000 3.62952 7 3PX 0.03075 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.93066 0.00000 9 3PZ 0.00000 -0.67691 0.00000 -0.29849 10 4XX 0.00000 -1.09572 0.00000 -1.55913 11 4YY 0.00000 0.83239 0.00000 -1.53132 12 4ZZ 0.00000 -0.06892 0.00000 -1.54769 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99938 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.27370 0.00000 16 2 H 1S 0.00000 -0.82673 0.96048 0.13714 17 2S 0.00000 -0.12358 -0.01311 -0.55192 18 3 H 1S 0.00000 -0.82673 -0.96048 0.13714 19 2S 0.00000 -0.12358 0.01311 -0.55192 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07683 2 2S -0.18043 0.50467 3 2PX 0.00000 0.00000 0.81652 4 2PY 0.00000 0.00000 -0.00000 0.50986 5 2PZ -0.04441 0.09257 -0.00000 0.00000 0.64470 6 3S -0.22197 0.52095 -0.00000 0.00000 0.27545 7 3PX 0.00000 0.00000 0.65460 -0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00000 0.30667 0.00000 9 3PZ -0.03655 0.08330 -0.00000 0.00000 0.47155 10 4XX -0.00893 0.00229 0.00000 0.00000 0.01304 11 4YY -0.02030 0.02683 0.00000 -0.00000 -0.00569 12 4ZZ -0.00991 0.00408 0.00000 -0.00000 -0.05279 13 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 14 4XZ 0.00000 -0.00000 -0.04142 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 -0.04982 -0.00000 16 2 H 1S -0.03447 0.08020 -0.00000 0.23490 -0.17665 17 2S 0.01054 -0.02456 -0.00000 0.10739 -0.09600 18 3 H 1S -0.03447 0.08020 0.00000 -0.23490 -0.17665 19 2S 0.01054 -0.02456 0.00000 -0.10739 -0.09600 6 7 8 9 10 6 3S 0.58984 7 3PX 0.00000 0.52479 8 3PY 0.00000 -0.00000 0.18446 9 3PZ 0.21672 -0.00000 0.00000 0.34540 10 4XX 0.00611 0.00000 0.00000 0.00955 0.00030 11 4YY 0.02483 0.00000 -0.00000 -0.00329 -0.00005 12 4ZZ -0.01098 0.00000 -0.00000 -0.03825 -0.00102 13 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 14 4XZ 0.00000 -0.03320 0.00000 0.00000 -0.00000 15 4YZ 0.00000 0.00000 -0.02997 -0.00000 -0.00000 16 2 H 1S 0.02809 -0.00000 0.14129 -0.12586 -0.00345 17 2S -0.05158 -0.00000 0.06459 -0.07056 -0.00195 18 3 H 1S 0.02809 0.00000 -0.14129 -0.12586 -0.00345 19 2S -0.05158 0.00000 -0.06459 -0.07056 -0.00195 11 12 13 14 15 11 4YY 0.00166 12 4ZZ 0.00117 0.00464 13 4XY -0.00000 -0.00000 0.00000 14 4XZ -0.00000 -0.00000 0.00000 0.00210 15 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00487 16 2 H 1S 0.00755 0.01701 0.00000 0.00000 -0.02295 17 2S 0.00024 0.00760 0.00000 0.00000 -0.01049 18 3 H 1S 0.00755 0.01701 -0.00000 -0.00000 0.02295 19 2S 0.00024 0.00760 -0.00000 -0.00000 0.01049 16 17 18 19 16 2 H 1S 0.17935 17 2S 0.07347 0.03715 18 3 H 1S -0.03710 -0.02549 0.17935 19 2S -0.02549 -0.00809 0.07347 0.03715 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07683 2 2S -0.04217 0.50467 3 2PX 0.00000 0.00000 0.81652 4 2PY 0.00000 0.00000 0.00000 0.50986 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64470 6 3S -0.03713 0.39782 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32830 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15380 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23649 10 4XX -0.00030 0.00125 0.00000 0.00000 0.00000 11 4YY -0.00068 0.01468 0.00000 0.00000 0.00000 12 4ZZ -0.00033 0.00223 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00119 0.01983 0.00000 0.05491 0.02919 17 2S 0.00073 -0.00932 0.00000 0.01296 0.00819 18 3 H 1S -0.00119 0.01983 0.00000 0.05491 0.02919 19 2S 0.00073 -0.00932 0.00000 0.01296 0.00819 6 7 8 9 10 6 3S 0.58984 7 3PX 0.00000 0.52479 8 3PY 0.00000 0.00000 0.18446 9 3PZ 0.00000 0.00000 0.00000 0.34540 10 4XX 0.00427 0.00000 0.00000 0.00000 0.00030 11 4YY 0.01736 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.00767 0.00000 0.00000 0.00000 -0.00034 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 H 1S 0.01197 0.00000 0.06732 0.04238 -0.00057 17 2S -0.03522 0.00000 0.02539 0.01960 -0.00078 18 3 H 1S 0.01197 0.00000 0.06732 0.04238 -0.00057 19 2S -0.03522 0.00000 0.02539 0.01960 -0.00078 11 12 13 14 15 11 4YY 0.00166 12 4ZZ 0.00039 0.00464 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00210 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00487 16 2 H 1S 0.00321 0.00503 0.00000 0.00000 0.00728 17 2S 0.00011 0.00322 -0.00000 0.00000 0.00061 18 3 H 1S 0.00321 0.00503 0.00000 0.00000 0.00728 19 2S 0.00011 0.00322 0.00000 0.00000 0.00061 16 17 18 19 16 2 H 1S 0.17935 17 2S 0.04836 0.03715 18 3 H 1S -0.00158 -0.00530 0.17935 19 2S -0.00530 -0.00398 0.04836 0.03715 Gross orbital populations: 1 1 1 O 1S 1.99529 2 2S 0.89950 3 2PX 1.14482 4 2PY 0.79942 5 2PZ 0.95594 6 3S 0.91799 7 3PX 0.85308 8 3PY 0.52368 9 3PZ 0.70586 10 4XX 0.00246 11 4YY 0.04003 12 4ZZ 0.01541 13 4XY 0.00000 14 4XZ 0.00210 15 4YZ 0.02064 16 2 H 1S 0.46018 17 2S 0.10172 18 3 H 1S 0.46018 19 2S 0.10172 Condensed to atoms (all electrons): 1 2 3 1 O 8.346539 0.264836 0.264836 2 H 0.264836 0.313220 -0.016162 3 H 0.264836 -0.016162 0.313220 Mulliken charges: 1 1 O -0.876211 2 H 0.438106 3 H 0.438106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 18.9610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.1381 Tot= 2.1381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2321 YY= -3.8943 ZZ= -6.1133 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4856 YY= 1.8523 ZZ= -0.3667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.3406 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3667 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4023 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2144 YYYY= -5.2954 ZZZZ= -6.0100 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.0596 XXZZ= -1.9113 YYZZ= -1.6067 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157116030293D+00 E-N=-1.988070588151D+02 KE= 7.580129574915D+01 Symmetry A1 KE= 6.775227942405D+01 Symmetry A2 KE= 5.760819904378D-35 Symmetry B1 KE= 4.548321685889D+00 Symmetry B2 KE= 3.500694639213D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.557937 29.145034 2 (A1)--O -1.336110 2.570208 3 (B2)--O -0.714232 1.750347 4 (A1)--O -0.560232 2.160897 5 (B1)--O -0.495585 2.274161 6 (A1)--V 0.210597 0.980798 7 (B2)--V 0.303901 0.990620 8 (B2)--V 1.045972 2.061295 9 (A1)--V 1.116522 2.420933 10 (A1)--V 1.159553 3.374449 11 (B1)--V 1.169291 3.577353 12 (B2)--V 1.384639 4.101368 13 (A1)--V 1.416667 2.618513 14 (A2)--V 2.030629 2.800000 15 (A1)--V 2.035608 2.794115 16 (B1)--V 2.074141 2.797675 17 (A1)--V 2.627604 3.499895 18 (B2)--V 2.942033 3.914346 19 (A1)--V 3.978176 9.932346 Total kinetic energy from orbitals= 7.580129574915D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 11 19:00:54 2024, MaxMem= 4026531840 cpu: 3.5 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l602.exe) FitSet: NAtFit= 3 NAtPot= 3 NAtFrz= 0 MDM= 16 TotChg= 0.00000 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 20 25 22 Total possible points= 11000 Number of Points to Fit= 3996 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at 0.000000 -0.000000 0.110812 Atomic Center 2 is at -0.000000 0.783976 -0.443248 Atomic Center 3 is at -0.000000 -0.783976 -0.443248 3996 points will be used for fitting atomic charges Fitting point charges and point dipoles to eletrostatic potential The dipole moment will be constrained to the correct value Charges from ESP fit, RMS= 0.00067 RRMS= 0.02940: ESP charges Point Dipoles (au): 1 2 3 4 1 O -1.539189 0.000000 -0.000000 0.511176 2 H 0.769595 0.000000 -0.159669 0.129598 3 H 0.769595 -0.000000 0.159669 0.129598 Tot 0.000000 0.000000 -0.000000 0.770372 ESP charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Charge= 0.00000 Dipole= -0.0000 0.0000 -4.0962 Tot= 4.0962 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -22.312970 2 Atom -0.994532 3 Atom -0.994532 ----------------------------------------------------------------- Leave Link 602 at Thu Jan 11 19:00:55 2024, MaxMem= 4026531840 cpu: 3.5 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l612.exe) Running external command "gaunbo7 R" input file "/nfs/scratch/ebardoir/Gau-2745045.EIn" output file "/nfs/scratch/ebardoir/Gau-2745045.EOu" message file "/nfs/scratch/ebardoir/Gau-2745045.EMs" fchk file "/nfs/scratch/ebardoir/Gau-2745045.EFC" mat. el file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Writing WrtUnf unformatted file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 8 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 8 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 8 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 19 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 19 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 19 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 24 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write ESP CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 12 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 6 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 190 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 190 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 190 length 190 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 190 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 361 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 570 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 19 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 361 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 190 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 190 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 190 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 190 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ************************* Andre Geldenhuis (S102140) ************************* (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.10 (8-Feb-2021)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) Filename set to /nfs/scratch/ebardoir/Gau-2745045 Job title: water_pop NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -20.55787 2 O 1 s Val( 2s) 1.75131 -1.01802 3 O 1 s Ryd( 3s) 0.00114 1.43722 4 O 1 s Ryd( 4s) 0.00000 3.92779 5 O 1 px Val( 2p) 1.99742 -0.49250 6 O 1 px Ryd( 3p) 0.00048 1.16908 7 O 1 py Val( 2p) 1.46222 -0.31387 8 O 1 py Ryd( 3p) 0.00164 1.35299 9 O 1 pz Val( 2p) 1.74458 -0.42009 10 O 1 pz Ryd( 3p) 0.00023 1.24127 11 O 1 dxy Ryd( 3d) 0.00000 2.03063 12 O 1 dxz Ryd( 3d) 0.00210 2.07127 13 O 1 dyz Ryd( 3d) 0.00494 2.81521 14 O 1 dx2y2 Ryd( 3d) 0.00138 2.46240 15 O 1 dz2 Ryd( 3d) 0.00220 2.03010 16 H 2 s Val( 1s) 0.51451 0.33143 17 H 2 s Ryd( 2s) 0.00067 0.71638 18 H 3 s Val( 1s) 0.51451 0.33143 19 H 3 s Ryd( 2s) 0.00067 0.71638 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.96965 2.00000 6.95553 0.01412 8.96965 H 2 0.48482 0.00000 0.51451 0.00067 0.51518 H 3 0.48482 0.00000 0.51451 0.00067 0.51518 ==================================================================== * Total * 0.00000 2.00000 7.98454 0.01546 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.98454 ( 99.8068% of 8) Natural Minimal Basis 9.98454 ( 99.8454% of 10) Natural Rydberg Basis 0.01546 ( 0.1546% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.75)2p( 5.20)3d( 0.01) H 2 1s( 0.51) H 3 1s( 0.51) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99830 0.00170 1 2 0 2 0 0 2 2 1.50 9.27847 0.72153 1 1 0 3 0 2 3 2 1.90 9.99830 0.00170 1 2 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99830 ( 99.979% of 8) ================== ============================= Total Lewis 9.99830 ( 99.983% of 10) ----------------------------------------------------- Valence non-Lewis 0.00036 ( 0.004% of 10) Rydberg non-Lewis 0.00134 ( 0.013% of 10) ================== ============================= Total non-Lewis 0.00170 ( 0.017% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) LP ( 1) O 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.0000 0.0000 0.0000 3. (1.99898) LP ( 2) O 1 s( 50.38%)p 0.98( 49.55%)d 0.00( 0.07%) 0.0000 0.7096 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.7038 -0.0103 0.0000 0.0000 0.0000 -0.0033 -0.0261 4. (1.99966) BD ( 1) O 1- H 2 ( 74.28%) 0.8618* O 1 s( 24.81%)p 3.02( 74.95%)d 0.01( 0.24%) 0.0000 0.4979 -0.0148 0.0000 0.0000 0.0000 0.7055 0.0236 -0.5011 0.0025 0.0000 0.0000 -0.0410 -0.0213 0.0167 ( 25.72%) 0.5072* H 2 s(100.00%) 1.0000 -0.0006 5. (1.99966) BD ( 1) O 1- H 3 ( 74.28%) 0.8618* O 1 s( 24.81%)p 3.02( 74.95%)d 0.01( 0.24%) 0.0000 0.4979 -0.0148 0.0000 0.0000 0.0000 -0.7055 -0.0236 -0.5011 0.0025 0.0000 0.0000 0.0410 -0.0213 0.0167 ( 25.72%) 0.5072* H 3 s(100.00%) 1.0000 -0.0006 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00018) BD*( 1) O 1- H 2 ( 25.72%) 0.5072* O 1 s( 24.81%)p 3.02( 74.95%)d 0.01( 0.24%) 0.0000 -0.4979 0.0148 0.0000 0.0000 0.0000 -0.7055 -0.0236 0.5011 -0.0025 0.0000 0.0000 0.0410 0.0213 -0.0167 ( 74.28%) -0.8618* H 2 s(100.00%) -1.0000 0.0006 7. (0.00018) BD*( 1) O 1- H 3 ( 25.72%) 0.5072* O 1 s( 24.81%)p 3.02( 74.95%)d 0.01( 0.24%) 0.0000 -0.4979 0.0148 0.0000 0.0000 0.0000 0.7055 0.0236 0.5011 -0.0025 0.0000 0.0000 -0.0410 0.0213 -0.0167 ( 74.28%) -0.8618* H 3 s(100.00%) -1.0000 0.0006 8. (0.00000) RY ( 1) O 1 s( 3.90%)p24.22( 94.45%)d 0.42( 1.65%) 9. (0.00000) RY ( 2) O 1 s( 90.52%)p 0.04( 3.55%)d 0.07( 5.93%) 10. (0.00000) RY ( 3) O 1 s( 7.85%)p 4.47( 35.07%)d 7.27( 57.08%) 11. (0.00000) RY ( 4) O 1 s( 9.32%)p 0.06( 0.52%)d 9.67( 90.16%) 12. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 13. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 14. (0.00000) RY ( 7) O 1 s( 1.19%)p17.13( 20.40%)d65.86( 78.41%) 15. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 99.18%)d 0.01( 0.82%) 16. (0.00000) RY ( 9) O 1 s( 8.76%)p 3.96( 34.69%)d 6.46( 56.55%) 17. (0.00000) RY (10) O 1 s( 78.44%)p 0.15( 11.89%)d 0.12( 9.67%) 18. (0.00067) RY ( 1) H 2 s(100.00%) 0.0006 1.0000 19. (0.00067) RY ( 1) H 3 s(100.00%) 0.0006 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) O 1 -- -- 90.5 180.0 -- -- -- -- 3. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 2) O 1 18. RY ( 1) H 2 0.59 1.49 0.026 3. LP ( 2) O 1 19. RY ( 1) H 3 0.59 1.49 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2O) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -20.55787 2. LP ( 1) O 1 2.00000 -0.49558 3. LP ( 2) O 1 1.99898 -0.77723 18(v),19(v) 4. BD ( 1) O 1- H 2 1.99966 -0.91604 5. BD ( 1) O 1- H 3 1.99966 -0.91604 ------ non-Lewis ---------------------------------- 6. BD*( 1) O 1- H 2 0.00018 0.76257 7. BD*( 1) O 1- H 3 0.00018 0.76257 8. RY ( 1) O 1 0.00000 1.24016 9. RY ( 2) O 1 0.00000 2.03952 10. RY ( 3) O 1 0.00000 1.99591 11. RY ( 4) O 1 0.00000 2.46479 12. RY ( 5) O 1 0.00000 2.05490 13. RY ( 6) O 1 0.00000 2.04035 14. RY ( 7) O 1 0.00000 2.13476 15. RY ( 8) O 1 0.00000 1.17880 16. RY ( 9) O 1 0.00000 2.19172 17. RY (10) O 1 0.00000 3.19610 18. RY ( 1) H 2 0.00067 0.71592 19. RY ( 1) H 3 0.00067 0.71592 ------------------------------- Total Lewis 9.99830 ( 99.9830%) Valence non-Lewis 0.00036 ( 0.0036%) Rydberg non-Lewis 0.00134 ( 0.0134%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 END BOND S 1 2 S 1 3 END $END NBO analysis completed in 0.04 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 324794 words (2.48 MB) Maximum scratch memory used by G16NBO was 8734 words (0.07 MB) Opening RunExU unformatted file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Read unf file /nfs/scratch/ebardoir/Gau-2745045.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title water_pop NAtoms= 3 NBasis= 19 NBsUse= 19 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -76.0098616194 dipole= -0.000000000000 -0.000000000000 -0.841190747289 Leave Link 612 at Thu Jan 11 19:00:55 2024, MaxMem= 4026531840 cpu: 2.5 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Jan 11 19:00:55 2024, MaxMem= 4026531840 cpu: 5.2 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 11 19:00:56 2024, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /home/software/apps/gaussian/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 Thu Jan 11 19:00:56 2024, MaxMem= 4026531840 cpu: 4.0 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l716.exe) Dipole =-7.53826850D-17-4.44089210D-16-8.41190747D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003151110 0.004458718 0.000000000 2 1 -0.015776437 0.007806832 -0.000000000 3 1 0.012625327 -0.012265550 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015776437 RMS 0.008495063 Leave Link 716 at Thu Jan 11 19:00:56 2024, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /home/software/apps/gaussian/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015776437 RMS 0.015257490 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 = .15257D-01 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 0.55473 R2 0.00000 0.55473 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.55473 0.55473 RFO step: Lambda=-2.13107379D-03 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06051473 RMS(Int)= 0.00161565 Iteration 2 RMS(Cart)= 0.00112450 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.57D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 6.95D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 -0.01578 0.00000 -0.02833 -0.02833 1.78581 R2 1.81414 -0.01578 0.00000 -0.02833 -0.02833 1.78581 A1 1.91114 -0.01416 0.00000 -0.08735 -0.08735 1.82378 Item Value Threshold Converged? Maximum Force 0.015776 0.000450 NO RMS Force 0.015257 0.000300 NO Maximum Displacement 0.065695 0.001800 NO RMS Displacement 0.060828 0.001200 NO Predicted change in Energy=-1.075377D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 11 19:00:56 2024, MaxMem= 4026531840 cpu: 5.6 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.580370 0.176960 -0.000000 2 1 0 0.363737 0.218222 -0.000000 3 1 0 -0.856624 1.080688 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.945008 0.000000 3 H 0.945008 1.494366 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= 5.50D-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 0.115717 2 1 0 -0.000000 0.747183 -0.462866 3 1 0 -0.000000 -0.747183 -0.462866 --------------------------------------------------------------------- Rotational constants (GHZ): 843.3672032 449.1053638 293.0512757 Leave Link 202 at Thu Jan 11 19:00:57 2024, MaxMem= 4026531840 cpu: 3.1 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3136533899 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Jan 11 19:00:57 2024, MaxMem= 4026531840 cpu: 1.0 elap: 0.1 (Enter /home/software/apps/gaussian/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 NBasis= 19 RedAO= T EigKep= 2.18D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Leave Link 302 at Thu Jan 11 19:00:57 2024, MaxMem= 4026531840 cpu: 3.6 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 11 19:00:57 2024, MaxMem= 4026531840 cpu: 1.0 elap: 0.1 (Enter /home/software/apps/gaussian/g16/l401.exe) Initial guess from the checkpoint file: "/nfs/scratch/ebardoir/Gau-2745045.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) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Generating alternative initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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= -76.1025557480820 Leave Link 401 at Thu Jan 11 19:00:58 2024, MaxMem= 4026531840 cpu: 6.4 elap: 0.6 (Enter /home/software/apps/gaussian/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=3309187. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026523637 LenY= 4026522755 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= -76.0103433090856 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0103433090856 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-04 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.716 Goal= None Shift= 0.000 GapD= 0.716 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.08D-04 MaxDP=4.98D-03 OVMax= 5.36D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0106807174441 Delta-E= -0.000337408359 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0106807174441 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 4.18D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.591D-01 0.941D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.584D-01 0.942D+00 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=1.71D-03 DE=-3.37D-04 OVMax= 1.50D-03 Cycle 3 Pass 1 IDiag 1: E= -76.0106976644903 Delta-E= -0.000016947046 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0106976644903 IErMin= 3 ErrMin= 4.86D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 2.45D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.389D-01 0.241D+00 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.387D-01 0.240D+00 0.799D+00 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=4.90D-04 DE=-1.69D-05 OVMax= 5.31D-04 Cycle 4 Pass 1 IDiag 1: E= -76.0107008039993 Delta-E= -0.000003139509 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0107008039993 IErMin= 4 ErrMin= 8.39D-05 ErrMax= 8.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 4.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02-0.321D-01 0.471D-01 0.990D+00 Coeff: -0.553D-02-0.321D-01 0.471D-01 0.990D+00 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.05D-04 DE=-3.14D-06 OVMax= 9.90D-05 Cycle 5 Pass 1 IDiag 1: E= -76.0107008800856 Delta-E= -0.000000076086 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0107008800856 IErMin= 5 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 7.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02 0.494D-02-0.259D-01-0.250D+00 0.127D+01 Coeff: 0.192D-02 0.494D-02-0.259D-01-0.250D+00 0.127D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.03D-05 DE=-7.61D-08 OVMax= 1.98D-05 Cycle 6 Pass 1 IDiag 1: E= -76.0107008823753 Delta-E= -0.000000002290 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0107008823753 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-03-0.136D-02 0.854D-02 0.735D-01-0.454D+00 0.137D+01 Coeff: -0.585D-03-0.136D-02 0.854D-02 0.735D-01-0.454D+00 0.137D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=4.20D-06 DE=-2.29D-09 OVMax= 4.67D-06 Cycle 7 Pass 1 IDiag 1: E= -76.0107008824498 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0107008824498 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-04 0.210D-03-0.111D-02-0.102D-01 0.658D-01-0.296D+00 Coeff-Com: 0.124D+01 Coeff: 0.711D-04 0.210D-03-0.111D-02-0.102D-01 0.658D-01-0.296D+00 Coeff: 0.124D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=7.26D-08 MaxDP=4.57D-07 DE=-7.46D-11 OVMax= 6.40D-07 Cycle 8 Pass 1 IDiag 1: E= -76.0107008824511 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0107008824511 IErMin= 8 ErrMin= 3.06D-08 ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 5.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-04-0.724D-04 0.380D-03 0.344D-02-0.229D-01 0.113D+00 Coeff-Com: -0.537D+00 0.144D+01 Coeff: -0.235D-04-0.724D-04 0.380D-03 0.344D-02-0.229D-01 0.113D+00 Coeff: -0.537D+00 0.144D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=8.43D-08 DE=-1.24D-12 OVMax= 1.22D-07 Cycle 9 Pass 1 IDiag 1: E= -76.0107008824511 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.78D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0107008824511 IErMin= 9 ErrMin= 5.78D-09 ErrMax= 5.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-16 BMatP= 1.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-05 0.277D-04-0.146D-03-0.128D-02 0.856D-02-0.430D-01 Coeff-Com: 0.209D+00-0.663D+00 0.149D+01 Coeff: 0.873D-05 0.277D-04-0.146D-03-0.128D-02 0.856D-02-0.430D-01 Coeff: 0.209D+00-0.663D+00 0.149D+01 Gap= 0.712 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=1.69D-08 DE=-5.68D-14 OVMax= 2.80D-08 SCF Done: E(RHF) = -76.0107008825 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0018 KE= 7.587106531457D+01 PE=-1.991357498458D+02 EE= 3.794033025886D+01 Leave Link 502 at Thu Jan 11 19:00:59 2024, MaxMem= 4026531840 cpu: 12.5 elap: 1.0 (Enter /home/software/apps/gaussian/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Jan 11 19:00:59 2024, MaxMem= 4026531840 cpu: 3.4 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 11 19:00:59 2024, MaxMem= 4026531840 cpu: 0.6 elap: 0.1 (Enter /home/software/apps/gaussian/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 Thu Jan 11 19:01:00 2024, MaxMem= 4026531840 cpu: 4.3 elap: 0.4 (Enter /home/software/apps/gaussian/g16/l716.exe) Dipole =-7.10416694D-17-2.22044605D-16-8.71212849D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000382410 -0.000541098 0.000000000 2 1 0.003259312 -0.001897775 -0.000000000 3 1 -0.002876902 0.002438872 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259312 RMS 0.001791596 Leave Link 716 at Thu Jan 11 19:01:00 2024, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /home/software/apps/gaussian/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 0.003639965 RMS 0.003336142 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 = .33361D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.39D-04 DEPred=-1.08D-03 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 9.61D-02 DXNew= 5.0454D-01 2.8831D-01 Trust test= 7.80D-01 RLast= 9.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.57435 R2 0.01962 0.57435 A1 0.02430 0.02430 0.18804 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18515 0.55473 0.59685 RFO step: Lambda=-6.82367648D-07 EMin= 1.85153980D-01 Quartic linear search produced a step of -0.18164. Iteration 1 RMS(Cart)= 0.01146921 RMS(Int)= 0.00005926 Iteration 2 RMS(Cart)= 0.00004073 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78581 0.00317 0.00515 -0.00061 0.00454 1.79034 R2 1.78581 0.00317 0.00515 -0.00061 0.00454 1.79034 A1 1.82378 0.00364 0.01587 0.00130 0.01717 1.84095 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.003336 0.000300 NO Maximum Displacement 0.012380 0.001800 NO RMS Displacement 0.011461 0.001200 NO Predicted change in Energy=-4.756228D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 11 19:01:00 2024, MaxMem= 4026531840 cpu: 4.9 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.578453 0.179672 0.000000 2 1 0 0.368371 0.212913 -0.000000 3 1 0 -0.863175 1.083285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947408 0.000000 3 H 0.947408 1.508063 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= 2.83D-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 0.114720 2 1 0 0.000000 0.754031 -0.458881 3 1 0 -0.000000 -0.754031 -0.458881 --------------------------------------------------------------------- Rotational constants (GHZ): 858.0774145 440.9843843 291.2861733 Leave Link 202 at Thu Jan 11 19:01:00 2024, MaxMem= 4026531840 cpu: 1.7 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2877382872 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Jan 11 19:01:00 2024, MaxMem= 4026531840 cpu: 0.7 elap: 0.1 (Enter /home/software/apps/gaussian/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 NBasis= 19 RedAO= T EigKep= 2.19D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Leave Link 302 at Thu Jan 11 19:01:01 2024, MaxMem= 4026531840 cpu: 4.0 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 11 19:01:01 2024, MaxMem= 4026531840 cpu: 1.0 elap: 0.1 (Enter /home/software/apps/gaussian/g16/l401.exe) Initial guess from the checkpoint file: "/nfs/scratch/ebardoir/Gau-2745045.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) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Jan 11 19:01:01 2024, MaxMem= 4026531840 cpu: 3.1 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=3309187. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026523637 LenY= 4026522755 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= -76.0107340541646 DIIS: error= 6.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0107340541646 IErMin= 1 ErrMin= 6.93D-04 ErrMax= 6.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=9.49D-04 OVMax= 1.02D-03 Cycle 2 Pass 1 IDiag 1: E= -76.0107458813901 Delta-E= -0.000011827226 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0107458813901 IErMin= 2 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 1.43D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.218D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.218D-01 0.978D+00 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=2.65D-04 DE=-1.18D-05 OVMax= 2.80D-04 Cycle 3 Pass 1 IDiag 1: E= -76.0107463933693 Delta-E= -0.000000511979 Rises=F Damp=F DIIS: error= 7.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0107463933693 IErMin= 3 ErrMin= 7.86D-05 ErrMax= 7.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-01 0.252D+00 0.789D+00 Coeff: -0.413D-01 0.252D+00 0.789D+00 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=7.97D-05 DE=-5.12D-07 OVMax= 8.88D-05 Cycle 4 Pass 1 IDiag 1: E= -76.0107464860125 Delta-E= -0.000000092643 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0107464860125 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-02-0.305D-01 0.635D-01 0.972D+00 Coeff: -0.531D-02-0.305D-01 0.635D-01 0.972D+00 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.56D-05 DE=-9.26D-08 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: E= -76.0107464886360 Delta-E= -0.000000002624 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0107464886360 IErMin= 5 ErrMin= 2.00D-06 ErrMax= 2.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-11 BMatP= 2.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02 0.414D-02-0.326D-01-0.222D+00 0.125D+01 Coeff: 0.187D-02 0.414D-02-0.326D-01-0.222D+00 0.125D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=2.52D-06 DE=-2.62D-09 OVMax= 4.65D-06 Cycle 6 Pass 1 IDiag 1: E= -76.0107464887206 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0107464887206 IErMin= 6 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 5.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-03-0.125D-02 0.120D-01 0.799D-01-0.540D+00 0.145D+01 Coeff: -0.690D-03-0.125D-02 0.120D-01 0.799D-01-0.540D+00 0.145D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=7.81D-07 DE=-8.46D-11 OVMax= 1.58D-06 Cycle 7 Pass 1 IDiag 1: E= -76.0107464887256 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0107464887256 IErMin= 7 ErrMin= 6.86D-08 ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03 0.251D-03-0.210D-02-0.147D-01 0.104D+00-0.413D+00 Coeff-Com: 0.133D+01 Coeff: 0.115D-03 0.251D-03-0.210D-02-0.147D-01 0.104D+00-0.413D+00 Coeff: 0.133D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=1.76D-07 DE=-5.03D-12 OVMax= 2.97D-07 Cycle 8 Pass 1 IDiag 1: E= -76.0107464887258 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0107464887258 IErMin= 8 ErrMin= 1.03D-08 ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-15 BMatP= 4.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-04-0.726D-04 0.559D-03 0.392D-02-0.283D-01 0.129D+00 Coeff-Com: -0.506D+00 0.140D+01 Coeff: -0.290D-04-0.726D-04 0.559D-03 0.392D-02-0.283D-01 0.129D+00 Coeff: -0.506D+00 0.140D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=2.71D-09 MaxDP=2.35D-08 DE=-1.71D-13 OVMax= 2.54D-08 SCF Done: E(RHF) = -76.0107464887 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0020 KE= 7.585932792163D+01 PE=-1.990818505096D+02 EE= 3.792403781200D+01 Leave Link 502 at Thu Jan 11 19:01:02 2024, MaxMem= 4026531840 cpu: 3.9 elap: 0.4 (Enter /home/software/apps/gaussian/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Jan 11 19:01:02 2024, MaxMem= 4026531840 cpu: 3.3 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 11 19:01:02 2024, MaxMem= 4026531840 cpu: 0.6 elap: 0.1 (Enter /home/software/apps/gaussian/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 Thu Jan 11 19:01:02 2024, MaxMem= 4026531840 cpu: 3.5 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l716.exe) Dipole =-7.18410315D-17 4.44089210D-16-8.65288831D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000095535 0.000135179 0.000000000 2 1 -0.000090472 -0.000037409 -0.000000000 3 1 -0.000005063 -0.000097770 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135179 RMS 0.000071933 Leave Link 716 at Thu Jan 11 19:01:02 2024, MaxMem= 4026531840 cpu: 0.3 elap: 0.1 (Enter /home/software/apps/gaussian/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 0.000091729 RMS 0.000082825 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 = .82825D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-05 DEPred=-4.76D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D-01 5.4974D-02 Trust test= 9.59D-01 RLast= 1.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58067 R2 0.02594 0.58067 A1 0.02992 0.02992 0.19267 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18839 0.55473 0.61089 RFO step: Lambda=-5.33108890D-08 EMin= 1.88391179D-01 Quartic linear search produced a step of 0.00243. Iteration 1 RMS(Cart)= 0.00018125 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.00D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 9.04D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79034 -0.00009 0.00001 -0.00018 -0.00017 1.79017 R2 1.79034 -0.00009 0.00001 -0.00018 -0.00017 1.79017 A1 1.84095 0.00006 0.00004 0.00033 0.00037 1.84132 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.689540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9474 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.4785 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 3 0.034 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 11 19:01:03 2024, MaxMem= 4026531840 cpu: 3.0 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.578453 0.179672 0.000000 2 1 0 0.368371 0.212913 -0.000000 3 1 0 -0.863175 1.083285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947408 0.000000 3 H 0.947408 1.508063 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 0.114720 2 1 0 -0.000000 0.754031 -0.458881 3 1 0 -0.000000 -0.754031 -0.458881 --------------------------------------------------------------------- Rotational constants (GHZ): 858.0774145 440.9843843 291.2861733 Leave Link 202 at Thu Jan 11 19:01:03 2024, MaxMem= 4026531840 cpu: 1.3 elap: 0.1 (Enter /home/software/apps/gaussian/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) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55790 -1.34610 -0.71418 -0.57083 -0.49821 Alpha virt. eigenvalues -- 0.21300 0.30684 1.03156 1.13339 1.16802 Alpha virt. eigenvalues -- 1.17845 1.38507 1.43126 2.02052 2.03061 Alpha virt. eigenvalues -- 2.06722 2.63550 2.96562 3.97762 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.55790 -1.34610 -0.71418 -0.57083 -0.49821 1 1 O 1S 0.99462 -0.20953 0.00000 -0.07310 0.00000 2 2S 0.02117 0.47576 0.00000 0.16367 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.63927 4 2PY 0.00000 0.00000 0.50891 0.00000 0.00000 5 2PZ -0.00134 -0.09475 0.00000 0.55774 0.00000 6 3S 0.00415 0.43535 0.00000 0.32546 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51183 8 3PY 0.00000 0.00000 0.30390 0.00000 0.00000 9 3PZ 0.00046 -0.04982 0.00000 0.40482 0.00000 10 4XX -0.00394 -0.00104 0.00000 0.01187 0.00000 11 4YY -0.00421 0.02692 0.00000 0.00078 0.00000 12 4ZZ -0.00409 0.02132 0.00000 -0.04630 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03417 15 4YZ 0.00000 0.00000 -0.05088 0.00000 0.00000 16 2 H 1S 0.00032 0.13302 0.23243 -0.14007 0.00000 17 2S -0.00021 0.00173 0.10729 -0.08280 0.00000 18 3 H 1S 0.00032 0.13302 -0.23243 -0.14007 0.00000 19 2S -0.00021 0.00173 -0.10729 -0.08280 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.21300 0.30684 1.03156 1.13339 1.16802 1 1 O 1S -0.10144 0.00000 0.00000 0.00233 0.00000 2 2S 0.05572 0.00000 0.00000 -0.89907 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.96297 4 2PY 0.00000 -0.32571 -0.08768 0.00000 0.00000 5 2PZ -0.21193 0.00000 0.00000 -0.47316 0.00000 6 3S 1.43962 0.00000 0.00000 1.58549 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03588 8 3PY 0.00000 -0.84069 -0.70837 0.00000 0.00000 9 3PZ -0.50260 0.00000 0.00000 0.75588 0.00000 10 4XX -0.07280 0.00000 0.00000 -0.37609 0.00000 11 4YY -0.05675 0.00000 0.00000 -0.18562 0.00000 12 4ZZ -0.04476 0.00000 0.00000 -0.31727 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01405 15 4YZ 0.00000 0.02320 -0.19897 0.00000 0.00000 16 2 H 1S -0.05370 0.04665 0.83944 0.51743 0.00000 17 2S -1.05143 1.41317 -0.42119 -0.43648 0.00000 18 3 H 1S -0.05370 -0.04665 -0.83944 0.51743 0.00000 19 2S -1.05143 -1.41317 0.42119 -0.43648 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 1.17845 1.38507 1.43126 2.02052 2.03061 1 1 O 1S 0.05103 0.00000 -0.08568 0.00748 0.00000 2 2S 0.05228 0.00000 -1.44314 0.07851 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.04028 0.00000 0.00000 0.00000 5 2PZ 0.73177 0.00000 0.50121 -0.00285 0.00000 6 3S -0.41033 0.00000 3.63707 -0.23400 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.54088 0.00000 0.00000 0.00000 9 3PZ -0.31552 0.00000 -1.15864 0.13057 0.00000 10 4XX -0.08033 0.00000 -0.29280 -0.38487 0.00000 11 4YY 0.24938 0.00000 -0.64393 -0.56432 0.00000 12 4ZZ 0.06363 0.00000 -0.40362 1.01125 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02679 0.00000 0.00000 0.00000 16 2 H 1S 0.69430 0.10838 -0.30164 0.08054 0.00000 17 2S -0.36850 -0.93457 -0.81192 0.03735 0.00000 18 3 H 1S 0.69430 -0.10838 -0.30164 0.08054 0.00000 19 2S -0.36850 0.93457 -0.81192 0.03735 0.00000 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.06722 2.63550 2.96562 3.97762 1 1 O 1S 0.00000 -0.05865 0.00000 -0.46699 2 2S 0.00000 -0.48360 0.00000 0.31997 3 2PX 0.00832 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00637 0.00000 5 2PZ 0.00000 0.03610 0.00000 0.11760 6 3S 0.00000 1.59532 0.00000 3.64981 7 3PX 0.03206 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.89857 0.00000 9 3PZ 0.00000 -0.74222 0.00000 -0.31488 10 4XX 0.00000 -1.13147 0.00000 -1.56199 11 4YY 0.00000 0.77390 0.00000 -1.53477 12 4ZZ 0.00000 0.01828 0.00000 -1.54919 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99932 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.29538 0.00000 16 2 H 1S 0.00000 -0.85893 0.97620 0.13672 17 2S 0.00000 -0.14715 -0.02533 -0.55555 18 3 H 1S 0.00000 -0.85893 -0.97620 0.13672 19 2S 0.00000 -0.14715 0.02533 -0.55555 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07704 2 2S -0.18118 0.50716 3 2PX 0.00000 0.00000 0.81733 4 2PY 0.00000 -0.00000 0.00000 0.51798 5 2PZ -0.04450 0.09236 -0.00000 -0.00000 0.64010 6 3S -0.22177 0.52095 -0.00000 -0.00000 0.28053 7 3PX 0.00000 0.00000 0.65440 0.00000 0.00000 8 3PY 0.00000 -0.00000 0.00000 0.30932 -0.00000 9 3PZ -0.03739 0.08513 -0.00000 -0.00000 0.46101 10 4XX -0.00914 0.00273 0.00000 -0.00000 0.01345 11 4YY -0.01977 0.02570 0.00000 0.00000 -0.00421 12 4ZZ -0.01030 0.00496 -0.00000 -0.00000 -0.05568 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 -0.04369 -0.00000 -0.00000 15 4YZ -0.00000 0.00000 -0.00000 -0.05179 0.00000 16 2 H 1S -0.03462 0.08073 0.00000 0.23658 -0.18146 17 2S 0.01097 -0.02547 0.00000 0.10920 -0.09269 18 3 H 1S -0.03462 0.08073 -0.00000 -0.23658 -0.18146 19 2S 0.01097 -0.02547 -0.00000 -0.10920 -0.09269 6 7 8 9 10 6 3S 0.59094 7 3PX 0.00000 0.52394 8 3PY -0.00000 0.00000 0.18471 9 3PZ 0.22013 -0.00000 -0.00000 0.33273 10 4XX 0.00679 0.00000 -0.00000 0.00971 0.00032 11 4YY 0.02392 0.00000 0.00000 -0.00205 -0.00000 12 4ZZ -0.01161 -0.00000 -0.00000 -0.03962 -0.00111 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03498 -0.00000 -0.00000 -0.00000 15 4YZ 0.00000 -0.00000 -0.03093 0.00000 0.00000 16 2 H 1S 0.02464 0.00000 0.14127 -0.12666 -0.00360 17 2S -0.05240 0.00000 0.06521 -0.06721 -0.00197 18 3 H 1S 0.02464 -0.00000 -0.14127 -0.12666 -0.00360 19 2S -0.05240 -0.00000 -0.06521 -0.06721 -0.00197 11 12 13 14 15 11 4YY 0.00149 12 4ZZ 0.00111 0.00523 13 4XY 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 -0.00000 0.00234 15 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00518 16 2 H 1S 0.00694 0.01864 0.00000 -0.00000 -0.02365 17 2S -0.00004 0.00774 -0.00000 -0.00000 -0.01092 18 3 H 1S 0.00694 0.01864 0.00000 0.00000 0.02365 19 2S -0.00004 0.00774 -0.00000 0.00000 0.01092 16 17 18 19 16 2 H 1S 0.18268 17 2S 0.07353 0.03674 18 3 H 1S -0.03342 -0.02622 0.18268 19 2S -0.02622 -0.00930 0.07353 0.03674 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07704 2 2S -0.04234 0.50716 3 2PX 0.00000 0.00000 0.81733 4 2PY 0.00000 0.00000 0.00000 0.51798 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.64010 6 3S -0.03710 0.39782 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32819 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15513 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.23121 10 4XX -0.00031 0.00150 0.00000 0.00000 0.00000 11 4YY -0.00066 0.01406 0.00000 0.00000 0.00000 12 4ZZ -0.00035 0.00271 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00126 0.02067 0.00000 0.05532 0.03228 17 2S 0.00077 -0.00978 0.00000 0.01283 0.00829 18 3 H 1S -0.00126 0.02067 0.00000 0.05532 0.03228 19 2S 0.00077 -0.00978 0.00000 0.01283 0.00829 6 7 8 9 10 6 3S 0.59094 7 3PX 0.00000 0.52394 8 3PY 0.00000 0.00000 0.18471 9 3PZ 0.00000 0.00000 -0.00000 0.33273 10 4XX 0.00475 0.00000 0.00000 0.00000 0.00032 11 4YY 0.01672 0.00000 0.00000 0.00000 -0.00000 12 4ZZ -0.00812 0.00000 0.00000 0.00000 -0.00037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01068 0.00000 0.06585 0.04491 -0.00062 17 2S -0.03609 0.00000 0.02487 0.01950 -0.00079 18 3 H 1S 0.01068 0.00000 0.06585 0.04491 -0.00062 19 2S -0.03609 0.00000 0.02487 0.01950 -0.00079 11 12 13 14 15 11 4YY 0.00149 12 4ZZ 0.00037 0.00523 13 4XY 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 -0.00000 0.00234 15 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00518 16 2 H 1S 0.00291 0.00588 0.00000 0.00000 0.00774 17 2S -0.00002 0.00333 -0.00000 0.00000 0.00064 18 3 H 1S 0.00291 0.00588 0.00000 0.00000 0.00774 19 2S -0.00002 0.00333 -0.00000 0.00000 0.00064 16 17 18 19 16 2 H 1S 0.18268 17 2S 0.04841 0.03674 18 3 H 1S -0.00177 -0.00594 0.18268 19 2S -0.00594 -0.00483 0.04841 0.03674 Gross orbital populations: 1 1 1 O 1S 1.99529 2 2S 0.90269 3 2PX 1.14553 4 2PY 0.80941 5 2PZ 0.95244 6 3S 0.91420 7 3PX 0.85214 8 3PY 0.52128 9 3PZ 0.69276 10 4XX 0.00305 11 4YY 0.03776 12 4ZZ 0.01789 13 4XY 0.00000 14 4XZ 0.00234 15 4YZ 0.02194 16 2 H 1S 0.46773 17 2S 0.09791 18 3 H 1S 0.46773 19 2S 0.09791 Condensed to atoms (all electrons): 1 2 3 1 O 8.332909 0.267902 0.267902 2 H 0.267902 0.316231 -0.018491 3 H 0.267902 -0.018491 0.316231 Mulliken charges: 1 1 O -0.868714 2 H 0.434357 3 H 0.434357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 18.8122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.1993 Tot= 2.1993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2059 YY= -4.1063 ZZ= -6.0004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4350 YY= 1.6646 ZZ= -0.2296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4307 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3873 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.3550 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1843 YYYY= -5.3648 ZZZZ= -5.9902 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.0171 XXZZ= -1.9088 YYZZ= -1.5811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.287738287191D+00 E-N=-1.990818505423D+02 KE= 7.585932792163D+01 Symmetry A1 KE= 6.776025949336D+01 Symmetry A2 KE= 6.072065258330D-35 Symmetry B1 KE= 4.551639065851D+00 Symmetry B2 KE= 3.547429362417D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.557904 29.144430 2 (A1)--O -1.346103 2.565859 3 (B2)--O -0.714180 1.773715 4 (A1)--O -0.570825 2.169840 5 (B1)--O -0.498212 2.275820 6 (A1)--V 0.212998 0.965477 7 (B2)--V 0.306843 0.985417 8 (B2)--V 1.031558 2.010424 9 (A1)--V 1.133390 2.476409 10 (B1)--V 1.168023 3.575911 11 (A1)--V 1.178445 3.450673 12 (B2)--V 1.385065 4.133103 13 (A1)--V 1.431264 2.567388 14 (A1)--V 2.020525 2.792538 15 (A2)--V 2.030614 2.800000 16 (B1)--V 2.067224 2.797459 17 (A1)--V 2.635496 3.506248 18 (B2)--V 2.965617 3.937449 19 (A1)--V 3.977622 9.938096 Total kinetic energy from orbitals= 7.585932792163D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 11 19:01:03 2024, MaxMem= 4026531840 cpu: 4.0 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l602.exe) FitSet: NAtFit= 3 NAtPot= 3 NAtFrz= 0 MDM= 16 TotChg= 0.00000 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 20 25 22 Total possible points= 11000 Number of Points to Fit= 3956 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at -0.000000 0.000000 0.114720 Atomic Center 2 is at -0.000000 0.754031 -0.458881 Atomic Center 3 is at -0.000000 -0.754031 -0.458881 3956 points will be used for fitting atomic charges Fitting point charges and point dipoles to eletrostatic potential The dipole moment will be constrained to the correct value Charges from ESP fit, RMS= 0.00069 RRMS= 0.02999: ESP charges Point Dipoles (au): 1 2 3 4 1 O -1.570624 -0.000000 0.000000 0.551869 2 H 0.785312 0.000000 -0.164013 0.142660 3 H 0.785312 0.000000 0.164013 0.142660 Tot -0.000000 0.000000 0.000000 0.837189 ESP charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Charge= -0.00000 Dipole= -0.0000 -0.0000 -4.3273 Tot= 4.3273 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -22.314041 2 Atom -0.997024 3 Atom -0.997024 ----------------------------------------------------------------- Leave Link 602 at Thu Jan 11 19:01:03 2024, MaxMem= 4026531840 cpu: 1.6 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l612.exe) Running external command "gaunbo7 R" input file "/nfs/scratch/ebardoir/Gau-2745045.EIn" output file "/nfs/scratch/ebardoir/Gau-2745045.EOu" message file "/nfs/scratch/ebardoir/Gau-2745045.EMs" fchk file "/nfs/scratch/ebardoir/Gau-2745045.EFC" mat. el file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Writing WrtUnf unformatted file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 8 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 8 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 8 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 19 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 19 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 19 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 24 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write ESP CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 60 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 12 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 6 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 190 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 190 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 190 length 190 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 190 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 361 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 570 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 19 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 361 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 190 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 190 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 190 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 190 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ************************* Andre Geldenhuis (S102140) ************************* (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.10 (8-Feb-2021)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) Filename set to /nfs/scratch/ebardoir/Gau-2745045 Job title: water_pop NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -20.55783 2 O 1 s Val( 2s) 1.74951 -1.01298 3 O 1 s Ryd( 3s) 0.00124 1.45812 4 O 1 s Ryd( 4s) 0.00000 3.92643 5 O 1 px Val( 2p) 1.99709 -0.49475 6 O 1 px Ryd( 3p) 0.00057 1.16774 7 O 1 py Val( 2p) 1.46221 -0.31199 8 O 1 py Ryd( 3p) 0.00181 1.33584 9 O 1 pz Val( 2p) 1.73266 -0.41815 10 O 1 pz Ryd( 3p) 0.00024 1.24606 11 O 1 dxy Ryd( 3d) 0.00000 2.03061 12 O 1 dxz Ryd( 3d) 0.00234 2.06405 13 O 1 dyz Ryd( 3d) 0.00502 2.84602 14 O 1 dx2y2 Ryd( 3d) 0.00130 2.44756 15 O 1 dz2 Ryd( 3d) 0.00259 2.02352 16 H 2 s Val( 1s) 0.52102 0.34286 17 H 2 s Ryd( 2s) 0.00069 0.71074 18 H 3 s Val( 1s) 0.52102 0.34286 19 H 3 s Ryd( 2s) 0.00069 0.71074 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.95658 2.00000 6.94146 0.01512 8.95658 H 2 0.47829 0.00000 0.52102 0.00069 0.52171 H 3 0.47829 0.00000 0.52102 0.00069 0.52171 ==================================================================== * Total * 0.00000 2.00000 7.98350 0.01650 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.98350 ( 99.7938% of 8) Natural Minimal Basis 9.98350 ( 99.8350% of 10) Natural Rydberg Basis 0.01650 ( 0.1650% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.75)2p( 5.19)3d( 0.01) H 2 1s( 0.52) H 3 1s( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99849 0.00151 1 2 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99849 ( 99.981% of 8) ================== ============================= Total Lewis 9.99849 ( 99.985% of 10) ----------------------------------------------------- Valence non-Lewis 0.00012 ( 0.001% of 10) Rydberg non-Lewis 0.00138 ( 0.014% of 10) ================== ============================= Total non-Lewis 0.00151 ( 0.015% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) LP ( 1) O 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0342 0.0000 0.0000 0.0000 3. (1.99910) LP ( 2) O 1 s( 51.32%)p 0.95( 48.61%)d 0.00( 0.07%) 0.0000 0.7162 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 -0.0109 0.0000 0.0000 0.0000 -0.0032 -0.0269 4. (1.99970) BD ( 1) O 1- H 2 ( 73.95%) 0.8599* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) 0.0000 0.4932 -0.0157 0.0000 0.0000 0.0000 0.7055 0.0248 -0.5056 0.0016 0.0000 0.0000 -0.0414 -0.0207 0.0196 ( 26.05%) 0.5104* H 2 s(100.00%) 1.0000 -0.0004 5. (1.99970) BD ( 1) O 1- H 3 ( 73.95%) 0.8599* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) 0.0000 0.4932 -0.0157 0.0000 0.0000 0.0000 -0.7055 -0.0248 -0.5056 0.0016 0.0000 0.0000 0.0414 -0.0207 0.0196 ( 26.05%) 0.5104* H 3 s(100.00%) 1.0000 -0.0004 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00006) BD*( 1) O 1- H 2 ( 26.05%) 0.5104* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) ( 73.95%) -0.8599* H 2 s(100.00%) 7. (0.00006) BD*( 1) O 1- H 3 ( 26.05%) 0.5104* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) ( 73.95%) -0.8599* H 3 s(100.00%) 8. (0.00000) RY ( 1) O 1 s( 3.85%)p24.60( 94.82%)d 0.34( 1.33%) 9. (0.00000) RY ( 2) O 1 s( 61.78%)p 0.37( 22.55%)d 0.25( 15.66%) 10. (0.00000) RY ( 3) O 1 s( 11.91%)p 5.56( 66.21%)d 1.84( 21.89%) 11. (0.00000) RY ( 4) O 1 s( 3.26%)p 0.31( 1.01%)d29.37( 95.73%) 12. (0.00000) RY ( 5) O 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 13. (0.00000) RY ( 6) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00000) RY ( 8) O 1 s( 7.66%)p 0.60( 4.58%)d11.45( 87.76%) 16. (0.00000) RY ( 9) O 1 s( 26.09%)p 0.26( 6.81%)d 2.57( 67.10%) 17. (0.00000) RY (10) O 1 s( 85.42%)p 0.05( 4.62%)d 0.12( 9.96%) 18. (0.00069) RY ( 1) H 2 s(100.00%) 0.0004 1.0000 19. (0.00069) RY ( 1) H 3 s(100.00%) 0.0004 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) O 1 -- -- 90.5 180.0 -- -- -- -- 3. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 4. BD ( 1) O 1- H 2 127.3 90.0 126.0 90.0 1.3 -- -- -- 5. BD ( 1) O 1- H 3 127.3 270.0 126.0 270.0 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 2) O 1 18. RY ( 1) H 2 0.55 1.49 0.026 3. LP ( 2) O 1 19. RY ( 1) H 3 0.55 1.49 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2O) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -20.55783 2. LP ( 1) O 1 2.00000 -0.49821 3. LP ( 2) O 1 1.99910 -0.78421 18(v),19(v) 4. BD ( 1) O 1- H 2 1.99970 -0.92287 5. BD ( 1) O 1- H 3 1.99970 -0.92287 ------ non-Lewis ---------------------------------- 6. BD*( 1) O 1- H 2 0.00006 0.78846 7. BD*( 1) O 1- H 3 0.00006 0.78846 8. RY ( 1) O 1 0.00000 1.23328 9. RY ( 2) O 1 0.00000 1.68061 10. RY ( 3) O 1 0.00000 1.47413 11. RY ( 4) O 1 0.00000 2.67885 12. RY ( 5) O 1 0.00000 1.16904 13. RY ( 6) O 1 0.00000 2.06716 14. RY ( 7) O 1 0.00000 2.02966 15. RY ( 8) O 1 0.00000 2.20804 16. RY ( 9) O 1 0.00000 2.22931 17. RY (10) O 1 0.00000 3.77563 18. RY ( 1) H 2 0.00069 0.71041 19. RY ( 1) H 3 0.00069 0.71041 ------------------------------- Total Lewis 9.99849 ( 99.9849%) Valence non-Lewis 0.00012 ( 0.0012%) Rydberg non-Lewis 0.00138 ( 0.0138%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 END BOND S 1 2 S 1 3 END $END NBO analysis completed in 0.05 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 324794 words (2.48 MB) Maximum scratch memory used by G16NBO was 8734 words (0.07 MB) Opening RunExU unformatted file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Read unf file /nfs/scratch/ebardoir/Gau-2745045.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title water_pop NAtoms= 3 NBasis= 19 NBsUse= 19 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -76.0107464887 dipole= -0.000000000000 0.000000000000 -0.865288830711 Leave Link 612 at Thu Jan 11 19:01:04 2024, MaxMem= 4026531840 cpu: 5.2 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-AMD02N03\FOpt\RHF\6-31G(d)\H2O1\EBARDOIR\11-Jan-2024\0\\#p op t freq hf/6-31G* pop=(full,nbo7,chelpg,dipole,atomdipole) prop\\water_ pop\\0,1\O,-0.5784534435,0.179671992,0.\H,0.3683714354,0.2129134604,0. \H,-0.8631752974,1.0832846372,0.\\Version=ES64L-G16RevC.01\State=1-A1\ HF=-76.0107465\RMSD=2.714e-09\RMSF=7.193e-05\Dipole=0.4993973,0.706630 8,0.\Quadrupole=0.7684896,0.2984073,-1.0668969,-0.6637358,0.,0.\PG=C02 V [C2(O1),SGV(H2)]\\@ The archive entry for this job was punched. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Leave Link 9999 at Thu Jan 11 19:01:04 2024, MaxMem= 4026531840 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 2 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 16 at Thu Jan 11 19:01:04 2024. (Enter /home/software/apps/gaussian/g16/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,15=8,20=3,28=1,40=1,113=1,114=1,124=3103/1,2,12; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Jan 11 19:01:04 2024, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /home/software/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "/nfs/scratch/ebardoir/Gau-2745045.chk" --------- water_pop --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.5784534435,0.179671992,0. H,0,0.3683714354,0.2129134604,0. H,0,-0.8631752974,1.0832846372,0. Recover connectivity data from disk. 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= 5.6000000 1.0000000 1.0000000 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 Thu Jan 11 19:01:04 2024, MaxMem= 4026531840 cpu: 2.9 elap: 0.3 (Enter /home/software/apps/gaussian/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9474 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4785 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 11 19:01:04 2024, MaxMem= 4026531840 cpu: 0.3 elap: 0.0 (Enter /home/software/apps/gaussian/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.578453 0.179672 0.000000 2 1 0 0.368371 0.212913 -0.000000 3 1 0 -0.863175 1.083285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947408 0.000000 3 H 0.947408 1.508063 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 0.114720 2 1 0 0.000000 0.754031 -0.458881 3 1 0 -0.000000 -0.754031 -0.458881 --------------------------------------------------------------------- Rotational constants (GHZ): 858.0774145 440.9843843 291.2861733 Leave Link 202 at Thu Jan 11 19:01:05 2024, MaxMem= 4026531840 cpu: 1.4 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2877382872 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Jan 11 19:01:05 2024, MaxMem= 4026531840 cpu: 0.5 elap: 0.1 (Enter /home/software/apps/gaussian/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 NBasis= 19 RedAO= T EigKep= 2.19D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Leave Link 302 at Thu Jan 11 19:01:05 2024, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 11 19:01:05 2024, MaxMem= 4026531840 cpu: 1.3 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l401.exe) Initial guess from the checkpoint file: "/nfs/scratch/ebardoir/Gau-2745045.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) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Jan 11 19:01:05 2024, MaxMem= 4026531840 cpu: 2.1 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=3309187. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026523637 LenY= 4026522755 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= -76.0107464887257 DIIS: error= 1.32D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.0107464887257 IErMin= 1 ErrMin= 1.32D-09 ErrMax= 1.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-17 BMatP= 1.35D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 RMSDP=1.88D-10 MaxDP=1.97D-09 OVMax= 1.60D-09 SCF Done: E(RHF) = -76.0107464887 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0020 KE= 7.585932791135D+01 PE=-1.990818505320D+02 EE= 3.792403784472D+01 Leave Link 502 at Thu Jan 11 19:01:06 2024, MaxMem= 4026531840 cpu: 5.1 elap: 0.4 (Enter /home/software/apps/gaussian/g16/l801.exe) Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Leave Link 801 at Thu Jan 11 19:01:06 2024, MaxMem= 4026531840 cpu: 0.5 elap: 0.1 (Enter /home/software/apps/gaussian/g16/l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep R1 ints in memory in symmetry-blocked form, NReq=3309640. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.33D-15 3.33D-08 XBig12= 1.15D+00 7.36D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.33D-15 3.33D-08 XBig12= 5.13D-02 1.20D-01. 3 vectors produced by pass 2 Test12= 2.33D-15 3.33D-08 XBig12= 6.16D-03 3.40D-02. 3 vectors produced by pass 3 Test12= 2.33D-15 3.33D-08 XBig12= 2.39D-04 7.95D-03. 3 vectors produced by pass 4 Test12= 2.33D-15 3.33D-08 XBig12= 2.26D-06 9.07D-04. 3 vectors produced by pass 5 Test12= 2.33D-15 3.33D-08 XBig12= 1.88D-08 6.63D-05. 3 vectors produced by pass 6 Test12= 2.33D-15 3.33D-08 XBig12= 2.29D-10 7.07D-06. 2 vectors produced by pass 7 Test12= 2.33D-15 3.33D-08 XBig12= 1.32D-12 5.11D-07. 1 vectors produced by pass 8 Test12= 2.33D-15 3.33D-08 XBig12= 6.61D-15 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 24 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Jan 11 19:01:06 2024, MaxMem= 4026531840 cpu: 5.9 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l1101.exe) Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Leave Link 1101 at Thu Jan 11 19:01:07 2024, MaxMem= 4026531840 cpu: 6.5 elap: 0.6 (Enter /home/software/apps/gaussian/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jan 11 19:01:07 2024, MaxMem= 4026531840 cpu: 1.6 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 3. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 4026531407. G2DrvN: will do 4 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 190 ScalPx= 1.00D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 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= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 4 NMtDS0= 3 NMtDT0= 0 Petite list used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Jan 11 19:01:08 2024, MaxMem= 4026531840 cpu: 5.9 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep R1 ints in memory in symmetry-blocked form, NReq=3309709. 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 3.62D-02 1.07D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 4.24D-03 3.99D-02. 6 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 2.02D-04 8.97D-03. 6 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 1.17D-06 5.31D-04. 6 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 6.21D-09 3.65D-05. 6 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 1.57D-11 1.44D-06. 2 vectors produced by pass 6 Test12= 7.78D-16 1.11D-08 XBig12= 6.91D-14 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 38 with 6 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 4.76 Bohr**3. FullF1: Do perturbations 1 to 6. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Jan 11 19:01:08 2024, MaxMem= 4026531840 cpu: 8.3 elap: 0.7 (Enter /home/software/apps/gaussian/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) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55790 -1.34610 -0.71418 -0.57083 -0.49821 Alpha virt. eigenvalues -- 0.21300 0.30684 1.03156 1.13339 1.16802 Alpha virt. eigenvalues -- 1.17845 1.38507 1.43126 2.02052 2.03061 Alpha virt. eigenvalues -- 2.06722 2.63550 2.96562 3.97762 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.55790 -1.34610 -0.71418 -0.57083 -0.49821 1 1 O 1S 0.99462 -0.20953 0.00000 -0.07310 0.00000 2 2S 0.02117 0.47576 0.00000 0.16367 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.63927 4 2PY 0.00000 0.00000 0.50891 0.00000 0.00000 5 2PZ -0.00134 -0.09475 0.00000 0.55774 0.00000 6 3S 0.00415 0.43535 0.00000 0.32546 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51183 8 3PY 0.00000 0.00000 0.30390 0.00000 0.00000 9 3PZ 0.00046 -0.04982 0.00000 0.40482 0.00000 10 4XX -0.00394 -0.00104 0.00000 0.01187 0.00000 11 4YY -0.00421 0.02692 0.00000 0.00078 0.00000 12 4ZZ -0.00409 0.02132 0.00000 -0.04630 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03417 15 4YZ 0.00000 0.00000 -0.05088 0.00000 0.00000 16 2 H 1S 0.00032 0.13302 0.23243 -0.14007 0.00000 17 2S -0.00021 0.00173 0.10729 -0.08280 0.00000 18 3 H 1S 0.00032 0.13302 -0.23243 -0.14007 0.00000 19 2S -0.00021 0.00173 -0.10729 -0.08280 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.21300 0.30684 1.03156 1.13339 1.16802 1 1 O 1S -0.10144 0.00000 0.00000 0.00233 0.00000 2 2S 0.05572 0.00000 0.00000 -0.89907 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.96297 4 2PY 0.00000 -0.32571 -0.08768 0.00000 0.00000 5 2PZ -0.21193 0.00000 0.00000 -0.47316 0.00000 6 3S 1.43962 0.00000 0.00000 1.58549 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03588 8 3PY 0.00000 -0.84069 -0.70837 0.00000 0.00000 9 3PZ -0.50260 0.00000 0.00000 0.75588 0.00000 10 4XX -0.07280 0.00000 0.00000 -0.37609 0.00000 11 4YY -0.05675 0.00000 0.00000 -0.18562 0.00000 12 4ZZ -0.04476 0.00000 0.00000 -0.31727 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01405 15 4YZ 0.00000 0.02320 -0.19897 0.00000 0.00000 16 2 H 1S -0.05370 0.04665 0.83944 0.51743 0.00000 17 2S -1.05143 1.41317 -0.42119 -0.43648 0.00000 18 3 H 1S -0.05370 -0.04665 -0.83944 0.51743 0.00000 19 2S -1.05143 -1.41317 0.42119 -0.43648 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 1.17845 1.38507 1.43126 2.02052 2.03061 1 1 O 1S 0.05103 0.00000 -0.08568 0.00748 0.00000 2 2S 0.05228 0.00000 -1.44314 0.07851 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.04028 0.00000 0.00000 0.00000 5 2PZ 0.73177 0.00000 0.50121 -0.00285 0.00000 6 3S -0.41033 0.00000 3.63707 -0.23400 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.54088 0.00000 0.00000 0.00000 9 3PZ -0.31552 0.00000 -1.15864 0.13057 0.00000 10 4XX -0.08033 0.00000 -0.29280 -0.38487 0.00000 11 4YY 0.24938 0.00000 -0.64393 -0.56432 0.00000 12 4ZZ 0.06363 0.00000 -0.40362 1.01125 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02679 0.00000 0.00000 0.00000 16 2 H 1S 0.69430 0.10838 -0.30164 0.08054 0.00000 17 2S -0.36850 -0.93457 -0.81192 0.03735 0.00000 18 3 H 1S 0.69430 -0.10838 -0.30164 0.08054 0.00000 19 2S -0.36850 0.93457 -0.81192 0.03735 0.00000 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.06722 2.63550 2.96562 3.97762 1 1 O 1S 0.00000 -0.05865 0.00000 -0.46699 2 2S 0.00000 -0.48360 0.00000 0.31997 3 2PX 0.00832 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00637 0.00000 5 2PZ 0.00000 0.03610 0.00000 0.11760 6 3S 0.00000 1.59532 0.00000 3.64981 7 3PX 0.03206 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.89857 0.00000 9 3PZ 0.00000 -0.74222 0.00000 -0.31488 10 4XX 0.00000 -1.13147 0.00000 -1.56199 11 4YY 0.00000 0.77390 0.00000 -1.53477 12 4ZZ 0.00000 0.01828 0.00000 -1.54919 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99932 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.29538 0.00000 16 2 H 1S 0.00000 -0.85893 0.97620 0.13672 17 2S 0.00000 -0.14715 -0.02533 -0.55555 18 3 H 1S 0.00000 -0.85893 -0.97620 0.13672 19 2S 0.00000 -0.14715 0.02533 -0.55555 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07704 2 2S -0.18118 0.50716 3 2PX 0.00000 0.00000 0.81733 4 2PY 0.00000 0.00000 0.00000 0.51798 5 2PZ -0.04450 0.09236 0.00000 0.00000 0.64010 6 3S -0.22177 0.52095 0.00000 0.00000 0.28053 7 3PX 0.00000 0.00000 0.65440 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.30932 0.00000 9 3PZ -0.03739 0.08513 0.00000 0.00000 0.46101 10 4XX -0.00914 0.00273 -0.00000 0.00000 0.01345 11 4YY -0.01977 0.02570 -0.00000 -0.00000 -0.00421 12 4ZZ -0.01030 0.00496 -0.00000 -0.00000 -0.05568 13 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 14 4XZ -0.00000 0.00000 -0.04369 -0.00000 -0.00000 15 4YZ -0.00000 0.00000 -0.00000 -0.05179 -0.00000 16 2 H 1S -0.03462 0.08073 0.00000 0.23658 -0.18146 17 2S 0.01097 -0.02547 0.00000 0.10920 -0.09269 18 3 H 1S -0.03462 0.08073 -0.00000 -0.23658 -0.18146 19 2S 0.01097 -0.02547 -0.00000 -0.10920 -0.09269 6 7 8 9 10 6 3S 0.59094 7 3PX 0.00000 0.52394 8 3PY 0.00000 0.00000 0.18471 9 3PZ 0.22013 0.00000 0.00000 0.33273 10 4XX 0.00679 -0.00000 0.00000 0.00971 0.00032 11 4YY 0.02392 -0.00000 -0.00000 -0.00205 -0.00000 12 4ZZ -0.01161 -0.00000 -0.00000 -0.03962 -0.00111 13 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 14 4XZ -0.00000 -0.03498 -0.00000 -0.00000 0.00000 15 4YZ 0.00000 -0.00000 -0.03093 -0.00000 -0.00000 16 2 H 1S 0.02464 0.00000 0.14127 -0.12666 -0.00360 17 2S -0.05240 0.00000 0.06521 -0.06721 -0.00197 18 3 H 1S 0.02464 -0.00000 -0.14127 -0.12666 -0.00360 19 2S -0.05240 -0.00000 -0.06521 -0.06721 -0.00197 11 12 13 14 15 11 4YY 0.00149 12 4ZZ 0.00111 0.00523 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00518 16 2 H 1S 0.00694 0.01864 -0.00000 -0.00000 -0.02365 17 2S -0.00004 0.00774 -0.00000 -0.00000 -0.01092 18 3 H 1S 0.00694 0.01864 0.00000 0.00000 0.02365 19 2S -0.00004 0.00774 0.00000 0.00000 0.01092 16 17 18 19 16 2 H 1S 0.18268 17 2S 0.07353 0.03674 18 3 H 1S -0.03342 -0.02622 0.18268 19 2S -0.02622 -0.00930 0.07353 0.03674 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07704 2 2S -0.04234 0.50716 3 2PX 0.00000 0.00000 0.81733 4 2PY 0.00000 0.00000 0.00000 0.51798 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64010 6 3S -0.03710 0.39782 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32819 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23121 10 4XX -0.00031 0.00150 0.00000 0.00000 0.00000 11 4YY -0.00066 0.01406 0.00000 0.00000 0.00000 12 4ZZ -0.00035 0.00271 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00126 0.02067 0.00000 0.05532 0.03228 17 2S 0.00077 -0.00978 0.00000 0.01283 0.00829 18 3 H 1S -0.00126 0.02067 0.00000 0.05532 0.03228 19 2S 0.00077 -0.00978 0.00000 0.01283 0.00829 6 7 8 9 10 6 3S 0.59094 7 3PX 0.00000 0.52394 8 3PY 0.00000 0.00000 0.18471 9 3PZ 0.00000 0.00000 0.00000 0.33273 10 4XX 0.00475 0.00000 0.00000 0.00000 0.00032 11 4YY 0.01672 0.00000 0.00000 0.00000 -0.00000 12 4ZZ -0.00812 0.00000 0.00000 0.00000 -0.00037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 H 1S 0.01068 0.00000 0.06585 0.04491 -0.00062 17 2S -0.03609 0.00000 0.02487 0.01950 -0.00079 18 3 H 1S 0.01068 0.00000 0.06585 0.04491 -0.00062 19 2S -0.03609 0.00000 0.02487 0.01950 -0.00079 11 12 13 14 15 11 4YY 0.00149 12 4ZZ 0.00037 0.00523 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00518 16 2 H 1S 0.00291 0.00588 -0.00000 0.00000 0.00774 17 2S -0.00002 0.00333 -0.00000 -0.00000 0.00064 18 3 H 1S 0.00291 0.00588 0.00000 0.00000 0.00774 19 2S -0.00002 0.00333 0.00000 0.00000 0.00064 16 17 18 19 16 2 H 1S 0.18268 17 2S 0.04841 0.03674 18 3 H 1S -0.00177 -0.00594 0.18268 19 2S -0.00594 -0.00483 0.04841 0.03674 Gross orbital populations: 1 1 1 O 1S 1.99529 2 2S 0.90269 3 2PX 1.14553 4 2PY 0.80941 5 2PZ 0.95244 6 3S 0.91420 7 3PX 0.85214 8 3PY 0.52128 9 3PZ 0.69276 10 4XX 0.00305 11 4YY 0.03776 12 4ZZ 0.01789 13 4XY 0.00000 14 4XZ 0.00234 15 4YZ 0.02194 16 2 H 1S 0.46773 17 2S 0.09791 18 3 H 1S 0.46773 19 2S 0.09791 Condensed to atoms (all electrons): 1 2 3 1 O 8.332909 0.267902 0.267902 2 H 0.267902 0.316231 -0.018491 3 H 0.267902 -0.018491 0.316231 Mulliken charges: 1 1 O -0.868714 2 H 0.434357 3 H 0.434357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 APT charges: 1 1 O -0.600347 2 H 0.300174 3 H 0.300174 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 Electronic spatial extent (au): = 18.8122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.1993 Tot= 2.1993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2059 YY= -4.1063 ZZ= -6.0004 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4350 YY= 1.6646 ZZ= -0.2296 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4307 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3873 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.3550 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1843 YYYY= -5.3648 ZZZZ= -5.9902 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.0171 XXZZ= -1.9088 YYZZ= -1.5811 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.287738287191D+00 E-N=-1.990818505268D+02 KE= 7.585932791135D+01 Symmetry A1 KE= 6.776025949300D+01 Symmetry A2 KE= 5.064676668324D-35 Symmetry B1 KE= 4.551639052128D+00 Symmetry B2 KE= 3.547429366222D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.557904 29.144430 2 (A1)--O -1.346103 2.565859 3 (B2)--O -0.714180 1.773715 4 (A1)--O -0.570825 2.169840 5 (B1)--O -0.498212 2.275820 6 (A1)--V 0.212998 0.965477 7 (B2)--V 0.306843 0.985417 8 (B2)--V 1.031558 2.010424 9 (A1)--V 1.133390 2.476409 10 (B1)--V 1.168023 3.575911 11 (A1)--V 1.178445 3.450673 12 (B2)--V 1.385065 4.133103 13 (A1)--V 1.431264 2.567388 14 (A1)--V 2.020525 2.792538 15 (A2)--V 2.030614 2.800000 16 (B1)--V 2.067224 2.797459 17 (A1)--V 2.635496 3.506248 18 (B2)--V 2.965617 3.937449 19 (A1)--V 3.977622 9.938096 Total kinetic energy from orbitals= 7.585932791135D+01 Exact polarizability: 2.778 0.000 6.680 0.000 0.000 4.809 Approx polarizability: 2.363 0.000 5.341 0.000 0.000 4.007 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 11 19:01:09 2024, MaxMem= 4026531840 cpu: 5.9 elap: 0.4 (Enter /home/software/apps/gaussian/g16/l602.exe) FitSet: NAtFit= 3 NAtPot= 3 NAtFrz= 0 MDM= 7 TotChg= 0.00000 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 20 25 22 Total possible points= 11000 Number of Points to Fit= 3956 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at -0.000000 0.000000 0.114720 Atomic Center 2 is at -0.000000 0.754031 -0.458881 Atomic Center 3 is at -0.000000 -0.754031 -0.458881 3956 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00268 RRMS= 0.11663: ESP charges: 1 1 O -0.815740 2 H 0.407870 3 H 0.407870 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Charge= 0.00000 Dipole= -0.0000 -0.0000 -2.2475 Tot= 2.2475 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -22.314041 2 Atom -0.997024 3 Atom -0.997024 ----------------------------------------------------------------- Leave Link 602 at Thu Jan 11 19:01:09 2024, MaxMem= 4026531840 cpu: 2.4 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l612.exe) Running external command "gaunbo7 R" input file "/nfs/scratch/ebardoir/Gau-2745045.EIn" output file "/nfs/scratch/ebardoir/Gau-2745045.EOu" message file "/nfs/scratch/ebardoir/Gau-2745045.EMs" fchk file "/nfs/scratch/ebardoir/Gau-2745045.EFC" mat. el file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Writing WrtUnf unformatted file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 8 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 8 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 8 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 19 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 19 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 19 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 24 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 3 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 4 to matrix element file. Write BOND TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 3 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 3 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 12 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 3 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 3 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 3 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 3 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 3 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 3 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 3 to matrix element file. Write ESP CHARGES from file 0 offset 0 length 3 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 9 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 45 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 27 to matrix element file. Write DIPOLE POLARIZABILITY DERIVATIVES from file 0 offset 0 length 54 to matrix element file. Write ELECTRIC DIPOLE HYPERPOLARIZABILITY from file 0 offset 0 length 10 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 9 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 12 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 3 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 6 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 190 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 190 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 190 length 190 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 190 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 361 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 570 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 19 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 361 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 190 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 190 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 190 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 190 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 361 to matrix element file. No 2e integrals to process. Perform NBO analysis...executing G16NBO... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ************************* Andre Geldenhuis (S102140) ************************* (c) Copyright 1996-2021 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.10 (8-Feb-2021)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) Filename set to /nfs/scratch/ebardoir/Gau-2745045 Job title: water_pop NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -20.55783 2 O 1 s Val( 2s) 1.74951 -1.01298 3 O 1 s Ryd( 3s) 0.00124 1.45812 4 O 1 s Ryd( 4s) 0.00000 3.92643 5 O 1 px Val( 2p) 1.99709 -0.49475 6 O 1 px Ryd( 3p) 0.00057 1.16774 7 O 1 py Val( 2p) 1.46221 -0.31199 8 O 1 py Ryd( 3p) 0.00181 1.33584 9 O 1 pz Val( 2p) 1.73266 -0.41815 10 O 1 pz Ryd( 3p) 0.00024 1.24606 11 O 1 dxy Ryd( 3d) 0.00000 2.03061 12 O 1 dxz Ryd( 3d) 0.00234 2.06405 13 O 1 dyz Ryd( 3d) 0.00502 2.84602 14 O 1 dx2y2 Ryd( 3d) 0.00130 2.44756 15 O 1 dz2 Ryd( 3d) 0.00259 2.02352 16 H 2 s Val( 1s) 0.52102 0.34286 17 H 2 s Ryd( 2s) 0.00069 0.71074 18 H 3 s Val( 1s) 0.52102 0.34286 19 H 3 s Ryd( 2s) 0.00069 0.71074 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.95658 2.00000 6.94146 0.01512 8.95658 H 2 0.47829 0.00000 0.52102 0.00069 0.52171 H 3 0.47829 0.00000 0.52102 0.00069 0.52171 ==================================================================== * Total * 0.00000 2.00000 7.98350 0.01650 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.98350 ( 99.7938% of 8) Natural Minimal Basis 9.98350 ( 99.8350% of 10) Natural Rydberg Basis 0.01650 ( 0.1650% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.75)2p( 5.19)3d( 0.01) H 2 1s( 0.52) H 3 1s( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99849 0.00151 1 2 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99849 ( 99.981% of 8) ================== ============================= Total Lewis 9.99849 ( 99.985% of 10) ----------------------------------------------------- Valence non-Lewis 0.00012 ( 0.001% of 10) Rydberg non-Lewis 0.00138 ( 0.014% of 10) ================== ============================= Total non-Lewis 0.00151 ( 0.015% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) LP ( 1) O 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0342 0.0000 0.0000 0.0000 3. (1.99910) LP ( 2) O 1 s( 51.32%)p 0.95( 48.61%)d 0.00( 0.07%) 0.0000 0.7162 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 -0.0109 0.0000 0.0000 0.0000 -0.0032 -0.0269 4. (1.99970) BD ( 1) O 1- H 2 ( 73.95%) 0.8599* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) 0.0000 0.4932 -0.0157 0.0000 0.0000 0.0000 0.7055 0.0248 -0.5056 0.0016 0.0000 0.0000 -0.0414 -0.0207 0.0196 ( 26.05%) 0.5104* H 2 s(100.00%) 1.0000 -0.0004 5. (1.99970) BD ( 1) O 1- H 3 ( 73.95%) 0.8599* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) 0.0000 0.4932 -0.0157 0.0000 0.0000 0.0000 -0.7055 -0.0248 -0.5056 0.0016 0.0000 0.0000 0.0414 -0.0207 0.0196 ( 26.05%) 0.5104* H 3 s(100.00%) 1.0000 -0.0004 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00006) BD*( 1) O 1- H 2 ( 26.05%) 0.5104* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) ( 73.95%) -0.8599* H 2 s(100.00%) 7. (0.00006) BD*( 1) O 1- H 3 ( 26.05%) 0.5104* O 1 s( 24.35%)p 3.10( 75.40%)d 0.01( 0.25%) ( 73.95%) -0.8599* H 3 s(100.00%) 8. (0.00000) RY ( 1) O 1 s( 3.85%)p24.60( 94.82%)d 0.34( 1.33%) 9. (0.00000) RY ( 2) O 1 s( 56.07%)p 0.12( 6.73%)d 0.66( 37.20%) 10. (0.00000) RY ( 3) O 1 s( 2.69%)p17.96( 48.27%)d18.25( 49.05%) 11. (0.00000) RY ( 4) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 12. (0.00000) RY ( 5) O 1 s( 1.22%)p29.13( 35.43%)d52.10( 63.35%) 13. (0.00000) RY ( 6) O 1 s( 0.41%)p19.06( 7.86%)d99.99( 91.73%) 14. (0.00000) RY ( 7) O 1 s( 6.10%)p 0.04( 0.26%)d15.34( 93.64%) 15. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY ( 9) O 1 s( 37.31%)p 0.07( 2.59%)d 1.61( 60.10%) 17. (0.00000) RY (10) O 1 s( 92.33%)p 0.05( 4.66%)d 0.03( 3.01%) 18. (0.00069) RY ( 1) H 2 s(100.00%) 0.0004 1.0000 19. (0.00069) RY ( 1) H 3 s(100.00%) 0.0004 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) O 1 -- -- 90.5 180.0 -- -- -- -- 3. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 4. BD ( 1) O 1- H 2 127.3 90.0 126.0 90.0 1.3 -- -- -- 5. BD ( 1) O 1- H 3 127.3 270.0 126.0 270.0 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 2) O 1 18. RY ( 1) H 2 0.55 1.49 0.026 3. LP ( 2) O 1 19. RY ( 1) H 3 0.55 1.49 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2O) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -20.55783 2. LP ( 1) O 1 2.00000 -0.49821 3. LP ( 2) O 1 1.99910 -0.78421 18(v),19(v) 4. BD ( 1) O 1- H 2 1.99970 -0.92287 5. BD ( 1) O 1- H 3 1.99970 -0.92287 ------ non-Lewis ---------------------------------- 6. BD*( 1) O 1- H 2 0.00006 0.78846 7. BD*( 1) O 1- H 3 0.00006 0.78846 8. RY ( 1) O 1 0.00000 1.23328 9. RY ( 2) O 1 0.00000 2.38194 10. RY ( 3) O 1 0.00000 2.05107 11. RY ( 4) O 1 0.00000 1.16806 12. RY ( 5) O 1 0.00000 1.95101 13. RY ( 6) O 1 0.00000 2.00537 14. RY ( 7) O 1 0.00000 2.47632 15. RY ( 8) O 1 0.00000 2.06407 16. RY ( 9) O 1 0.00000 2.29810 17. RY (10) O 1 0.00000 2.91649 18. RY ( 1) H 2 0.00069 0.71041 19. RY ( 1) H 3 0.00069 0.71041 ------------------------------- Total Lewis 9.99849 ( 99.9849%) Valence non-Lewis 0.00012 ( 0.0012%) Rydberg non-Lewis 0.00138 ( 0.0138%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 END BOND S 1 2 S 1 3 END $END NBO analysis completed in 0.05 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 324794 words (2.48 MB) Maximum scratch memory used by G16NBO was 8734 words (0.07 MB) Opening RunExU unformatted file "/nfs/scratch/ebardoir/Gau-2745045.EUF" Read unf file /nfs/scratch/ebardoir/Gau-2745045.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title water_pop NAtoms= 3 NBasis= 19 NBsUse= 19 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 NRI=1 N= 3 Recovered energy= -76.0107464887 dipole= -0.000000000000 -0.000000000000 -0.865288833033 Leave Link 612 at Thu Jan 11 19:01:09 2024, MaxMem= 4026531840 cpu: 3.1 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Thu Jan 11 19:01:09 2024, MaxMem= 4026531840 cpu: 2.8 elap: 0.2 (Enter /home/software/apps/gaussian/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jan 11 19:01:10 2024, MaxMem= 4026531840 cpu: 0.4 elap: 0.1 (Enter /home/software/apps/gaussian/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 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= 100127 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 Thu Jan 11 19:01:10 2024, MaxMem= 4026531840 cpu: 6.4 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l716.exe) Dipole =-7.18410317D-17-6.41519937D-18-8.65288833D-01 Polarizability= 2.77830002D+00 3.23326189D-16 6.67981498D+00 2.11640369D-16 4.44089210D-16 4.80943601D+00 HyperPolar = 3.16931178D-17-7.35480052D-16-1.53598542D-15 -1.05668183D-15-2.68801438D-01-1.33294840D-15 -1.87774068D+01-7.60354886D-16-6.40872388D-15 -9.25048184D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0016 0.0019 31.0200 37.4273 47.4791 Low frequencies --- 1827.0143 4069.2807 4187.3467 Diagonal vibrational polarizability: 0.0000000 0.0890101 0.8939403 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -7.1730776 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1827.0143 4069.2807 4187.3467 Red. masses -- 1.0823 1.0455 1.0828 Frc consts -- 2.1285 10.2006 11.1863 IR Inten -- 107.2145 18.1914 57.9941 Raman Activ -- 5.7294 75.5677 39.1212 Depolar (P) -- 0.5300 0.1830 0.7500 Depolar (U) -- 0.6928 0.3093 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.07 0.00 -0.00 0.05 -0.00 -0.07 -0.00 2 1 0.00 0.43 0.56 0.00 0.58 -0.40 -0.00 0.56 -0.43 3 1 0.00 -0.43 0.56 -0.00 -0.58 -0.40 0.00 0.56 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.10324 4.09253 6.19577 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 -0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 41.18122 21.16391 13.97953 Rotational constants (GHZ): 858.07741 440.98438 291.28617 Zero-point vibrational energy 60313.6 (Joules/Mol) 14.41529 (Kcal/Mol) Vibrational temperatures: 2628.67 5854.79 6024.66 (Kelvin) Zero-point correction= 0.022972 (Hartree/Particle) Thermal correction to Energy= 0.025806 Thermal correction to Enthalpy= 0.026750 Thermal correction to Gibbs Free Energy= 0.005375 Sum of electronic and zero-point Energies= -75.987774 Sum of electronic and thermal Energies= -75.984940 Sum of electronic and thermal Enthalpies= -75.983996 Sum of electronic and thermal Free Energies= -76.005371 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.194 5.985 44.988 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.377 Vibrational 14.416 0.023 0.003 Q Log10(Q) Ln(Q) Total Bot 0.337001D-02 -2.472369 -5.692839 Total V=0 0.124197D+09 8.094112 18.637383 Vib (Bot) 0.271383D-10 -10.566417 -24.330074 Vib (V=0) 0.100015D+01 0.000064 0.000148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300431D+07 6.477745 14.915559 Rotational 0.413336D+02 1.616303 3.721676 water_pop IR Spectrum 4 4 1 1 0 8 8 6 2 7 9 7 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X water_pop Raman Spectrum 4 4 1 1 0 8 8 6 2 7 9 7 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000095536 0.000135180 0.000000000 2 1 -0.000090473 -0.000037409 0.000000000 3 1 -0.000005063 -0.000097771 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135180 RMS 0.000071934 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.701214D+00 2 -0.118058D+00 0.617601D+00 3 0.000000D+00 0.000000D+00 0.152710D-03 4 -0.597633D+00 0.788285D-02 0.000000D+00 0.612903D+00 5 -0.647784D-01 -0.617740D-01 0.000000D+00 0.350098D-02 0.593755D-01 6 0.000000D+00 0.000000D+00 -0.763549D-04 0.000000D+00 0.000000D+00 7 -0.103580D+00 0.110175D+00 0.000000D+00 -0.152698D-01 0.612774D-01 8 0.182836D+00 -0.555827D+00 0.000000D+00 -0.113838D-01 0.239847D-02 9 0.000000D+00 0.000000D+00 -0.763549D-04 0.000000D+00 0.000000D+00 6 7 8 9 6 0.565272D-04 7 0.000000D+00 0.118850D+00 8 0.000000D+00 -0.171452D+00 0.553428D+00 9 0.198276D-04 0.000000D+00 0.000000D+00 0.565272D-04 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 1 0.612467D+00 2 -0.683063D-02 0.612467D+00 3 0.284630D-01 0.284630D-01 0.191551D+00 Leave Link 716 at Thu Jan 11 19:01:11 2024, MaxMem= 4026531840 cpu: 5.8 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000091730 RMS 0.000082826 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.61247 R2 -0.00683 0.61247 A1 0.02846 0.02846 0.19155 ITU= 0 Eigenvalues --- 0.18767 0.60951 0.61930 Angle between quadratic step and forces= 31.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.99D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 8.01D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79034 -0.00009 0.00000 -0.00017 -0.00017 1.79017 R2 1.79034 -0.00009 0.00000 -0.00017 -0.00017 1.79017 A1 1.84095 0.00006 0.00000 0.00037 0.00037 1.84132 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.681771D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 -DE/DX = -0.0001 ! ! R2 R(1,3) 0.9474 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.4785 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jan 11 19:01:11 2024, MaxMem= 4026531840 cpu: 5.2 elap: 0.5 (Enter /home/software/apps/gaussian/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.865289D+00 0.219934D+01 0.733622D+01 x 0.499397D+00 0.126934D+01 0.423407D+01 y 0.706631D+00 0.179608D+01 0.599107D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.475585D+01 0.704744D+00 0.784134D+00 aniso 0.337977D+01 0.500830D+00 0.557248D+00 xx 0.605680D+01 0.897525D+00 0.998631D+00 yx -0.881548D+00 -0.130632D+00 -0.145348D+00 yy 0.543245D+01 0.805006D+00 0.895690D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.277830D+01 0.411702D+00 0.458080D+00 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.000000D+00 0.000000D+00 0.000000D+00 _|_(z) 0.000000D+00 0.000000D+00 0.000000D+00 x 0.489939D+02 0.423269D+00 0.157092D+00 y 0.693248D+02 0.598912D+00 0.222280D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 || 0.169780D+02 0.146677D+00 0.544376D-01 xxx 0.234606D+02 0.202682D+00 0.752233D-01 xxy 0.252721D+01 0.218331D-01 0.810316D-02 yxy -0.728448D+01 -0.629322D-01 -0.233567D-01 yyy 0.203615D+02 0.175908D+00 0.652864D-01 xxz 0.000000D+00 0.000000D+00 0.000000D+00 yxz 0.000000D+00 0.000000D+00 0.000000D+00 yyz 0.000000D+00 0.000000D+00 0.000000D+00 zxz 0.155137D+00 0.134027D-02 0.497427D-03 zyz 0.219514D+00 0.189643D-02 0.703843D-03 zzz 0.000000D+00 0.000000D+00 0.000000D+00 ---------------------------------------------------------------------- Dipole orientation: 8 -0.88903247 0.62830603 -0.35361312 1 0.27461055 -0.19407555 0.73033716 1 -2.05267549 1.45068760 0.73033716 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.865289D+00 0.219934D+01 0.733622D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.865289D+00 0.219934D+01 0.733622D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.475585D+01 0.704744D+00 0.784134D+00 aniso 0.337977D+01 0.500830D+00 0.557248D+00 xx 0.538023D+01 0.797268D+00 0.887081D+00 yx -0.183886D+01 -0.272492D+00 -0.303188D+00 yy 0.407788D+01 0.604280D+00 0.672352D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.480944D+01 0.712685D+00 0.792969D+00 First dipole hyperpolarizability, Beta (dipole orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.169780D+02 0.146677D+00 0.544376D-01 _|_(z) 0.565934D+01 0.488923D-01 0.181459D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.848901D+02 0.733384D+00 0.272188D+00 || 0.169780D+02 0.146677D+00 0.544376D-01 xxx 0.000000D+00 0.000000D+00 0.000000D+00 xxy 0.000000D+00 0.000000D+00 0.000000D+00 yxy 0.000000D+00 0.000000D+00 0.000000D+00 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz 0.126123D+02 0.108960D+00 0.404394D-01 yxz -0.872349D+01 -0.753642D-01 -0.279707D-01 yyz 0.643395D+01 0.555844D-01 0.206296D-01 zxz 0.000000D+00 0.000000D+00 0.000000D+00 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz 0.925048D+01 0.799170D-01 0.296604D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-AMD02N03\Freq\RHF\6-31G(d)\H2O1\EBARDOIR\11-Jan-2024\0\\#P Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq\\water_po p\\0,1\O,-0.5784534435,0.179671992,0.\H,0.3683714354,0.2129134604,0.\H ,-0.8631752974,1.0832846372,0.\\Version=ES64L-G16RevC.01\State=1-A1\HF =-76.0107465\RMSD=1.878e-10\RMSF=7.193e-05\ZeroPoint=0.0229722\Thermal =0.025806\ETot=-75.9849405\HTot=-75.9839963\GTot=-76.0053714\Dipole=0. 4993973,0.7066308,0.\DipoleDeriv=-0.5130064,0.0328193,0.,0.0328193,-0. 4897625,0.,0.,0.,-0.7982735,0.1814694,-0.0228989,0.,-0.0630621,0.31991 51,0.,0.,0.,0.3991367,0.331537,-0.0099204,0.,0.0302428,0.1698474,0.,0. ,0.,0.3991367\Polar=6.0567982,-0.8815484,5.4324528,0.,0.,2.7783\PolarD eriv=-6.7494594,-1.2938163,0.5024598,0.,0.,0.1740379,-1.8505347,0.8959 095,-6.9887652,0.,0.,0.2462579,0.,0.,0.,-1.0814707,-1.5302457,0.,7.599 9986,-0.3482704,0.2698396,0.,0.,-0.1911525,0.7664797,1.2565805,0.29878 99,0.,0.,-0.0495346,0.,0.,0.,1.6587474,-0.02501,0.,-0.8505392,1.642086 6,-0.7722995,0.,0.,0.0171146,1.084055,-2.15249,6.6899753,0.,0.,-0.1967 233,0.,0.,0.,-0.5772767,1.5552557,0.\HyperPolar=23.4606373,2.5272126,- 7.2844762,20.361526,0.,0.,0.,0.1551375,0.2195144,0.\Quadrupole=0.76848 96,0.2984073,-1.0668969,-0.6637358,0.,0.\PG=C02V [C2(O1),SGV(H2)]\NIma g=0\\0.70121370,-0.11805774,0.61760082,0.,0.,0.00015271,-0.59763328,0. 00788285,0.,0.61290306,-0.06477841,-0.06177398,0.,0.00350098,0.0593755 1,0.,0.,-0.00007635,0.,0.,0.00005653,-0.10358042,0.11017489,0.,-0.0152 6978,0.06127743,0.,0.11885020,0.18283614,-0.55582684,0.,-0.01138383,0. 00239847,0.,-0.17145232,0.55342837,0.,0.,-0.00007635,0.,0.,0.00001983, 0.,0.,0.00005653\\-0.00009554,-0.00013518,0.,0.00009047,0.00003741,0., 0.00000506,0.00009777,0.\\\@ The archive entry for this job was punched. HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 1 minutes 19.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 16 at Thu Jan 11 19:01:11 2024.