Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = D:\study\G16W\l1.exe PID= 24148. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: EM64W-G16RevB.01 16-Dec-2017 20-Sep-2025 ****************************************** %chk=t.chk ---------------------------- #P B3LYP/def2SVP nosymm scrf ---------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=43,7=101,11=2,25=1,30=1,70=2201,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Sat Sep 20 09:11:00 2025, MaxMem= 0 cpu: 0.0 elap: 0.2 (Enter D:\study\G16W\l101.exe) --------------------- Generated by Multiwfn --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.17229 -0.41192 0. H 1.13769 -1.05277 0.88594 H 2.12182 0.13269 0. H 1.13769 -1.05277 -0.88594 C 0. 0.55479 0. H 0.05414 1.20787 -0.88658 H 0.05414 1.20787 0.88658 O -1.19923 -0.21256 0. H -1.94541 0.40035 0. ITRead= 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 9 NQM= 9 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 4 5 6 7 8 9 IAtWgt= 12 1 1 1 12 1 1 16 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 0 1 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 8.0000000 1.0000000 Leave Link 101 at Sat Sep 20 09:11:00 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.2 (Enter D:\study\G16W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172291 -0.411923 0.000000 2 1 0 1.137687 -1.052774 0.885938 3 1 0 2.121819 0.132685 0.000000 4 1 0 1.137687 -1.052774 -0.885938 5 6 0 0.000000 0.554794 0.000000 6 1 0 0.054139 1.207874 -0.886576 7 1 0 0.054139 1.207874 0.886576 8 8 0 -1.199226 -0.212558 0.000000 9 1 0 -1.945408 0.400354 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093971 0.000000 3 H 1.094624 1.777278 0.000000 4 H 1.093971 1.771876 1.777278 0.000000 5 C 1.519477 2.159513 2.163398 2.159513 0.000000 6 H 2.158709 3.070246 2.493461 2.506912 1.102480 7 H 2.158709 2.506912 2.493461 3.070246 1.102480 8 O 2.379883 2.636667 3.338942 2.636667 1.423718 9 H 3.221777 3.521639 4.076025 3.521639 1.951529 6 7 8 9 6 H 0.000000 7 H 1.773152 0.000000 8 O 2.091547 2.091547 0.000000 9 H 2.331587 2.331587 0.965634 0.000000 Symmetry turned off by external request. Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Rotational constants (GHZ): 35.0268976 9.3559468 8.1365228 Leave Link 202 at Sat Sep 20 09:11:01 2025, MaxMem= 2684354560 cpu: 1.0 elap: 0.1 (Enter D:\study\G16W\l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 72 basis functions, 117 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6582855344 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 9. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.172291 -0.411923 0.000000 2 H 2 1.4430 1.100 1.137687 -1.052774 0.885938 3 H 3 1.4430 1.100 2.121819 0.132685 0.000000 4 H 4 1.4430 1.100 1.137687 -1.052774 -0.885938 5 C 5 1.9255 1.100 0.000000 0.554794 0.000000 6 H 6 1.4430 1.100 0.054139 1.207874 -0.886576 7 H 7 1.4430 1.100 0.054139 1.207874 0.886576 8 O 8 1.7500 1.100 -1.199226 -0.212558 0.000000 9 H 9 1.4430 1.100 -1.945408 0.400354 0.000000 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 9 GePol: Total number of spheres = 9 GePol: Number of exposed spheres = 9 (100.00%) GePol: Number of points = 812 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.35D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 34 GePol: Fraction of low-weight points (<1% of avg) = 4.19% GePol: Cavity surface area = 108.934 Ang**2 GePol: Cavity volume = 90.839 Ang**3 Leave Link 301 at Sat Sep 20 09:11:01 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.2 (Enter D:\study\G16W\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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 2268 LenC2= 667 LenP2D= 2070. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 72 RedAO= T EigKep= 3.75D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 75 75 75 75 75 MxSgAt= 9 MxSgA2= 9. Leave Link 302 at Sat Sep 20 09:11:01 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.3 (Enter D:\study\G16W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Sep 20 09:11:01 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.2 (Enter D:\study\G16W\l401.exe) ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -154.958473128180 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Sep 20 09:11:02 2025, MaxMem= 2684354560 cpu: 1.0 elap: 0.4 (Enter D:\study\G16W\l502.exe) Keep R1 ints in memory in canonical form, NReq=10637346. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2680887384 LenY= 2680881318 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: Inv3: Mode=1 IEnd= 1978032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 695. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 727 86. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 695. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 808 10. E= -154.810467798783 DIIS: error= 3.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -154.810467798783 IErMin= 1 ErrMin= 3.39D-02 ErrMax= 3.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 IDIUse=3 WtCom= 6.61D-01 WtEn= 3.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.256 Goal= None Shift= 0.000 GapD= 0.256 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.03D-02 MaxDP=1.58D-01 OVMax= 1.68D-01 Cycle 2 Pass 1 IDiag 1: E= -154.860449579301 Delta-E= -0.049981780518 Rises=F Damp=T DIIS: error= 6.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -154.860449579301 IErMin= 2 ErrMin= 6.49D-03 ErrMax= 6.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-03 BMatP= 1.19D-01 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.49D-02 Coeff-Com: 0.111D+00 0.889D+00 Coeff-En: 0.165D+00 0.835D+00 Coeff: 0.114D+00 0.886D+00 Gap= 0.334 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=1.96D-02 DE=-5.00D-02 OVMax= 9.29D-02 Cycle 3 Pass 1 IDiag 1: E= -154.926693440596 Delta-E= -0.066243861295 Rises=F Damp=F DIIS: error= 3.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -154.926693440596 IErMin= 3 ErrMin= 3.30D-03 ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 4.90D-03 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: 0.226D-01 0.314D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D-01 0.303D+00 0.675D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=5.42D-04 MaxDP=8.53D-03 DE=-6.62D-02 OVMax= 9.33D-03 Cycle 4 Pass 1 IDiag 1: E= -154.927333591946 Delta-E= -0.000640151350 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -154.927333591946 IErMin= 4 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-04 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: 0.248D-02 0.709D-01 0.370D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.244D+00 0.756D+00 Coeff: 0.244D-02 0.697D-01 0.368D+00 0.560D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.19D-04 MaxDP=3.55D-03 DE=-6.40D-04 OVMax= 3.68D-03 Cycle 5 Pass 1 IDiag 1: E= -154.927642453549 Delta-E= -0.000308861602 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -154.927642453549 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 3.73D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: -0.434D-03-0.143D-02 0.562D-01 0.152D+00 0.794D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.433D-03-0.143D-02 0.560D-01 0.151D+00 0.795D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=3.19D-04 DE=-3.09D-04 OVMax= 4.69D-04 Cycle 6 Pass 1 IDiag 1: E= -154.927646031286 Delta-E= -0.000003577737 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -154.927646031286 IErMin= 6 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 4.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-04-0.123D-02 0.142D-01 0.424D-01 0.259D+00 0.686D+00 Coeff: -0.791D-04-0.123D-02 0.142D-01 0.424D-01 0.259D+00 0.686D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=8.97D-05 DE=-3.58D-06 OVMax= 8.06D-05 Cycle 7 Pass 1 IDiag 1: E= -154.927646087690 Delta-E= -0.000000056404 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -154.927646087690 IErMin= 7 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 7.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-05-0.497D-03 0.243D-02 0.842D-02 0.609D-01 0.320D+00 Coeff-Com: 0.608D+00 Coeff: 0.281D-05-0.497D-03 0.243D-02 0.842D-02 0.609D-01 0.320D+00 Coeff: 0.608D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.45D-05 DE=-5.64D-08 OVMax= 2.67D-05 Cycle 8 Pass 1 IDiag 1: E= -154.927646097846 Delta-E= -0.000000010156 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -154.927646097846 IErMin= 8 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-04-0.210D-04-0.474D-03-0.114D-02-0.462D-02 0.271D-01 Coeff-Com: 0.132D+00 0.847D+00 Coeff: 0.122D-04-0.210D-04-0.474D-03-0.114D-02-0.462D-02 0.271D-01 Coeff: 0.132D+00 0.847D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=2.84D-06 DE=-1.02D-08 OVMax= 3.49D-06 Cycle 9 Pass 1 IDiag 1: E= -154.927646097989 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 9.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -154.927646097989 IErMin= 9 ErrMin= 9.02D-08 ErrMax= 9.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D-06 0.440D-05-0.703D-04-0.166D-03-0.102D-02-0.455D-03 Coeff-Com: 0.354D-02 0.739D-01 0.924D+00 Coeff: 0.435D-06 0.440D-05-0.703D-04-0.166D-03-0.102D-02-0.455D-03 Coeff: 0.354D-02 0.739D-01 0.924D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=2.57D-07 DE=-1.42D-10 OVMax= 3.74D-07 Cycle 10 Pass 1 IDiag 1: E= -154.927646097990 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -154.927646097990 IErMin=10 ErrMin= 1.33D-08 ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-06 0.917D-06-0.241D-05-0.548D-05-0.715D-04-0.481D-03 Coeff-Com: -0.157D-02-0.369D-02 0.132D+00 0.874D+00 Coeff: -0.200D-06 0.917D-06-0.241D-05-0.548D-05-0.715D-04-0.481D-03 Coeff: -0.157D-02-0.369D-02 0.132D+00 0.874D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=3.06D-08 DE=-1.11D-12 OVMax= 3.38D-08 Error on total polarization charges = 0.00657 SCF Done: E(RB3LYP) = -154.927646098 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0101 KE= 1.533831565737D+02 PE=-5.248702544622D+02 EE= 1.349011662561D+02 Leave Link 502 at Sat Sep 20 09:11:10 2025, MaxMem= 2684354560 cpu: 8.0 elap: 7.9 (Enter D:\study\G16W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.12375 -10.22680 -10.17530 -0.99875 -0.73833 Alpha occ. eigenvalues -- -0.60069 -0.51236 -0.46110 -0.40039 -0.38179 Alpha occ. eigenvalues -- -0.36381 -0.32964 -0.26814 Alpha virt. eigenvalues -- 0.05840 0.08744 0.12018 0.12411 0.14162 Alpha virt. eigenvalues -- 0.16365 0.20436 0.23305 0.42882 0.44083 Alpha virt. eigenvalues -- 0.46821 0.49969 0.57331 0.59075 0.62876 Alpha virt. eigenvalues -- 0.65652 0.66085 0.67608 0.69484 0.69604 Alpha virt. eigenvalues -- 0.72652 0.88342 0.98356 1.00038 1.07988 Alpha virt. eigenvalues -- 1.20199 1.27650 1.36449 1.40553 1.47105 Alpha virt. eigenvalues -- 1.50817 1.53925 1.71033 1.72484 1.75061 Alpha virt. eigenvalues -- 1.78120 1.82081 1.82830 1.85648 1.89047 Alpha virt. eigenvalues -- 1.89570 2.04567 2.17174 2.20062 2.23076 Alpha virt. eigenvalues -- 2.37545 2.41246 2.49266 2.55996 2.68234 Alpha virt. eigenvalues -- 2.79356 2.86589 2.91131 2.94880 3.00223 Alpha virt. eigenvalues -- 3.09749 3.15367 3.32337 3.76426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.601039 0.373931 0.360052 0.373931 0.427987 -0.027287 2 H 0.373931 0.679063 -0.019233 -0.031114 -0.017976 0.010911 3 H 0.360052 -0.019233 0.667712 -0.019233 -0.005189 -0.002249 4 H 0.373931 -0.031114 -0.019233 0.679063 -0.017976 -0.014383 5 C 0.427987 -0.017976 -0.005189 -0.017976 4.384686 0.376444 6 H -0.027287 0.010911 -0.002249 -0.014383 0.376444 0.747164 7 H -0.027287 -0.014383 -0.002249 0.010911 0.376444 -0.053521 8 O -0.070711 0.005885 0.004062 0.005885 0.339544 -0.031222 9 H 0.008875 -0.000152 -0.000653 -0.000152 -0.020658 -0.004455 7 8 9 1 C -0.027287 -0.070711 0.008875 2 H -0.014383 0.005885 -0.000152 3 H -0.002249 0.004062 -0.000653 4 H 0.010911 0.005885 -0.000152 5 C 0.376444 0.339544 -0.020658 6 H -0.053521 -0.031222 -0.004455 7 H 0.747164 -0.031222 -0.004455 8 O -0.031222 7.816301 0.317936 9 H -0.004455 0.317936 0.523731 Mulliken charges: 1 1 C -0.020528 2 H 0.013068 3 H 0.016978 4 H 0.013068 5 C 0.156695 6 H -0.001402 7 H -0.001402 8 O -0.356458 9 H 0.179982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022585 5 C 0.153891 8 O -0.176476 Electronic spatial extent (au): = 193.5287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0356 Y= 1.8588 Z= 0.0000 Tot= 1.8592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3052 YY= -19.7973 ZZ= -19.9641 XY= -2.3806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7170 YY= -0.7751 ZZ= -0.9419 XY= -2.3806 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5467 YYY= 0.3556 ZZZ= 0.0000 XYY= -2.2950 XXY= 4.8740 XXZ= 0.0000 XZZ= -1.6864 YZZ= 0.0221 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1534 YYYY= -60.4744 ZZZZ= -32.8894 XXXY= 3.8774 XXXZ= 0.0000 YYYX= 8.8339 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8089 XXZZ= -31.9159 YYZZ= -14.4681 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.4622 N-N= 8.165828553443D+01 E-N=-5.248702543034D+02 KE= 1.533831565737D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Sep 20 09:11:10 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.2 (Enter D:\study\G16W\l9999.exe) 1|1|UNPC-ROG|SP|RB3LYP|def2SVP|C2H6O1|SOBEREVA|20-Sep-2025|0||#P B3LYP /def2SVP nosymm scrf||Generated by Multiwfn||0,1|C,0,1.17229118,-0.411 92328,0.|H,0,1.13768688,-1.05277427,0.885938|H,0,2.12181861,0.13268542 ,0.|H,0,1.13768688,-1.05277427,-0.885938|C,0,0.,0.5547943,0.|H,0,0.054 13938,1.20787442,-0.88657584|H,0,0.05413938,1.20787442,0.88657584|O,0, -1.19922622,-0.2125582,0.|H,0,-1.94540849,0.40035379,0.||Version=EM64W -G16RevB.01|HF=-154.9276461|RMSD=2.667e-009|Dipole=-0.0140123,0.731320 4,0.|Quadrupole=1.2765174,-0.5762669,-0.7002505,-1.7698956,0.,0.|PG=CS [SG(C2H2O1),X(H4)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 20 09:11:10 2025.