Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/home/nora/SU/G16/P2-freq/Gau-3318568.inp" -scrdir="/home/nora/SU/G16/P2-freq/" Entering Link 1 = /opt/g16/l1.exe PID= 3318570. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 14-Jul-2026 ****************************************** %chk=job.chk %nprocshared=10 Will use up to 10 processors via shared memory. %mem=40GB --------------------- #P B3LYP/def2SVP Freq --------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l101.exe) ----------------------------- Ethanol Frequency Calculation ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.08222 0.44155 0.06677 C -1.21104 -0.23022 -0.01039 H -1.27932 -0.95749 0.81807 C 0.09702 0.55118 0.05145 O 1.23811 -0.26505 -0.11984 H 0.14696 1.12742 0.99961 H 1.25807 -0.90618 0.60317 H 0.12997 1.29211 -0.76479 H -1.2832 -0.78854 -0.95746 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= 1 12 1 12 16 1 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 0 0 1 1 1 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= 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 1.7 elap: 0.2 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.082216 0.441546 0.066773 2 6 0 -1.211038 -0.230218 -0.010385 3 1 0 -1.279316 -0.957490 0.818067 4 6 0 0.097016 0.551175 0.051447 5 8 0 1.238111 -0.265048 -0.119843 6 1 0 0.146965 1.127419 0.999612 7 1 0 1.258066 -0.906177 0.603172 8 1 0 0.129973 1.292109 -0.764794 9 1 0 -1.283201 -0.788540 -0.957456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.102801 0.000000 3 H 1.779436 1.104500 0.000000 4 C 2.182041 1.524927 2.181299 0.000000 5 O 3.399804 2.451842 2.774272 1.413386 0.000000 6 H 2.511943 2.169665 2.532603 1.110662 2.093501 7 H 3.641643 2.632461 2.546982 1.943274 0.966538 8 H 2.511720 2.164468 3.090669 1.102868 2.017094 9 H 1.789017 1.101760 1.783547 2.172032 2.707888 6 7 8 9 6 H 0.000000 7 H 2.351005 0.000000 8 H 1.772157 2.824250 0.000000 9 H 3.089724 2.984534 2.522555 0.000000 Stoichiometry C2H6O Framework group C1[X(C2H6O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.089347 0.429910 0.043612 2 6 0 -1.213877 -0.237545 -0.021397 3 1 0 -1.285402 -0.959554 0.811373 4 6 0 0.089305 0.551453 0.046454 5 8 0 1.236288 -0.259604 -0.109353 6 1 0 0.127842 1.134374 0.991064 7 1 0 1.253438 -0.895701 0.618165 8 1 0 0.125332 1.287011 -0.774505 9 1 0 -1.274733 -0.802660 -0.965228 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3439346 9.1699256 8.1106205 Leave Link 202 at Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2SVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 75 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 117 primitive gaussians, 75 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4890671263 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 on. Leave Link 301 at Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 2268 LenC2= 667 LenP2D= 2075. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 72 RedAO= T EigKep= 3.82D-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 Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -154.956688319583 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Jul 14 13:13:34 2026, MaxMem= 5368709120 cpu: 1.8 elap: 0.2 (Enter /opt/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=12433067. 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= 5368709120 LenX= 5365241611 LenY= 5365235545 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -154.805647882923 DIIS: error= 2.74D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -154.805647882923 IErMin= 1 ErrMin= 2.74D-02 ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.225 Goal= None Shift= 0.000 GapD= 0.225 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.11D-02 MaxDP=1.54D-01 OVMax= 1.61D-01 Cycle 2 Pass 0 IDiag 1: E= -154.855396980769 Delta-E= -0.049749097845 Rises=F Damp=T DIIS: error= 5.85D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -154.855396980769 IErMin= 2 ErrMin= 5.85D-03 ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-03 BMatP= 1.19D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.173D+00 0.827D+00 Coeff: 0.120D+00 0.880D+00 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=3.23D-02 DE=-4.97D-02 OVMax= 9.23D-02 Cycle 3 Pass 0 IDiag 1: E= -154.922613259033 Delta-E= -0.067216278265 Rises=F Damp=F DIIS: error= 3.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -154.922613259033 IErMin= 3 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 5.30D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: 0.263D-01 0.328D+00 0.646D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D-01 0.317D+00 0.658D+00 Gap= 0.315 Goal= None Shift= 0.000 RMSDP=6.13D-04 MaxDP=9.47D-03 DE=-6.72D-02 OVMax= 1.06D-02 Cycle 4 Pass 0 IDiag 1: E= -154.923392008782 Delta-E= -0.000778749749 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -154.923392008782 IErMin= 4 ErrMin= 1.73D-03 ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-04 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.375D-02 0.760D-01 0.365D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.238D+00 0.762D+00 Coeff: 0.368D-02 0.747D-01 0.363D+00 0.559D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=2.43D-04 MaxDP=4.14D-03 DE=-7.79D-04 OVMax= 4.31D-03 Cycle 5 Pass 0 IDiag 1: E= -154.923742536030 Delta-E= -0.000350527248 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -154.923742536030 IErMin= 5 ErrMin= 2.89D-04 ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-06 BMatP= 4.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.423D-03-0.153D-02 0.613D-01 0.170D+00 0.771D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.422D-03-0.153D-02 0.612D-01 0.169D+00 0.772D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=4.07D-04 DE=-3.51D-04 OVMax= 5.72D-04 Cycle 6 Pass 0 IDiag 1: E= -154.923748128210 Delta-E= -0.000005592179 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -154.923748128210 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 6.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-04-0.151D-02 0.179D-01 0.552D-01 0.289D+00 0.639D+00 Coeff: -0.969D-04-0.151D-02 0.179D-01 0.552D-01 0.289D+00 0.639D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=1.44D-04 DE=-5.59D-06 OVMax= 1.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -154.923750597075 Delta-E= -0.000002468865 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -154.923750597075 IErMin= 1 ErrMin= 8.53D-06 ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=1.44D-04 DE=-2.47D-06 OVMax= 6.08D-05 Cycle 8 Pass 1 IDiag 1: E= -154.923750591094 Delta-E= 0.000000005981 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -154.923750597075 IErMin= 1 ErrMin= 8.53D-06 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D+00 0.460D+00 Coeff: 0.540D+00 0.460D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=1.83D-06 MaxDP=4.60D-05 DE= 5.98D-09 OVMax= 3.40D-05 Cycle 9 Pass 1 IDiag 1: E= -154.923750613559 Delta-E= -0.000000022464 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -154.923750613559 IErMin= 3 ErrMin= 4.09D-07 ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00 0.101D+00 0.787D+00 Coeff: 0.112D+00 0.101D+00 0.787D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=7.47D-08 MaxDP=8.20D-07 DE=-2.25D-08 OVMax= 1.13D-06 Cycle 10 Pass 1 IDiag 1: E= -154.923750613572 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -154.923750613572 IErMin= 4 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03 0.169D-02 0.201D+00 0.797D+00 Coeff: 0.253D-03 0.169D-02 0.201D+00 0.797D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.26D-07 DE=-1.36D-11 OVMax= 4.08D-07 Cycle 11 Pass 1 IDiag 1: E= -154.923750613573 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.25D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -154.923750613573 IErMin= 5 ErrMin= 7.25D-08 ErrMax= 7.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 1.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02-0.547D-02 0.678D-01 0.459D+00 0.486D+00 Coeff: -0.706D-02-0.547D-02 0.678D-01 0.459D+00 0.486D+00 Gap= 0.317 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=1.60D-07 DE=-7.39D-13 OVMax= 1.33D-07 SCF Done: E(RB3LYP) = -154.923750614 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0102 KE= 1.533572011335D+02 PE=-5.243706282789D+02 EE= 1.346006094056D+02 Leave Link 502 at Tue Jul 14 13:13:35 2026, MaxMem= 5368709120 cpu: 9.2 elap: 1.0 (Enter /opt/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 13 NVA= 59 NVB= 59 Leave Link 801 at Tue Jul 14 13:13:36 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.1 (Enter /opt/g16/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 2268 LenC2= 667 LenP2D= 2075. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Tue Jul 14 13:13:36 2026, MaxMem= 5368709120 cpu: 0.8 elap: 0.2 (Enter /opt/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Jul 14 13:13:36 2026, MaxMem= 5368709120 cpu: 0.4 elap: 0.1 (Enter /opt/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 5368708264. G2DrvN: will do 10 centers at a time, making 1 passes. 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= 0 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= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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 Tue Jul 14 13:13:38 2026, MaxMem= 5368709120 cpu: 19.7 elap: 2.0 (Enter /opt/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 2669 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=12406592. 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. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.56D-15 3.33D-09 XBig12= 1.51D+01 1.22D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.56D-15 3.33D-09 XBig12= 1.14D+00 2.25D-01. 27 vectors produced by pass 2 Test12= 2.56D-15 3.33D-09 XBig12= 1.00D-02 1.61D-02. 27 vectors produced by pass 3 Test12= 2.56D-15 3.33D-09 XBig12= 2.13D-05 7.46D-04. 27 vectors produced by pass 4 Test12= 2.56D-15 3.33D-09 XBig12= 1.37D-08 2.65D-05. 10 vectors produced by pass 5 Test12= 2.56D-15 3.33D-09 XBig12= 5.60D-12 4.39D-07. 3 vectors produced by pass 6 Test12= 2.56D-15 3.33D-09 XBig12= 2.80D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 148 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 27.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Tue Jul 14 13:13:41 2026, MaxMem= 5368709120 cpu: 24.5 elap: 2.5 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12295 -10.23007 -10.18258 -1.00161 -0.73682 Alpha occ. eigenvalues -- -0.61561 -0.49970 -0.45031 -0.43001 -0.38044 Alpha occ. eigenvalues -- -0.36940 -0.32057 -0.26788 Alpha virt. eigenvalues -- 0.04875 0.08800 0.10605 0.11830 0.13327 Alpha virt. eigenvalues -- 0.15466 0.21037 0.23624 0.41976 0.44407 Alpha virt. eigenvalues -- 0.47150 0.48612 0.55624 0.59456 0.62237 Alpha virt. eigenvalues -- 0.63920 0.65961 0.67303 0.68534 0.68949 Alpha virt. eigenvalues -- 0.72538 0.88288 0.99296 1.01809 1.03124 Alpha virt. eigenvalues -- 1.17938 1.31204 1.36068 1.37089 1.45166 Alpha virt. eigenvalues -- 1.52812 1.57303 1.62072 1.73593 1.77052 Alpha virt. eigenvalues -- 1.77737 1.79631 1.82039 1.84471 1.87581 Alpha virt. eigenvalues -- 1.91873 2.03989 2.13887 2.16034 2.23794 Alpha virt. eigenvalues -- 2.35340 2.38403 2.48609 2.52415 2.66572 Alpha virt. eigenvalues -- 2.75792 2.87785 2.91113 2.93568 3.00038 Alpha virt. eigenvalues -- 3.08255 3.15299 3.34733 3.76013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.690275 0.337622 -0.020419 -0.003552 0.004943 0.000863 2 C 0.337622 4.645370 0.377401 0.435183 -0.052769 -0.047070 3 H -0.020419 0.377401 0.690435 -0.022587 -0.001777 -0.012247 4 C -0.003552 0.435183 -0.022587 4.400364 0.341850 0.371629 5 O 0.004943 -0.052769 -0.001777 0.341850 7.761515 -0.028345 6 H 0.000863 -0.047070 -0.012247 0.371629 -0.028345 0.763987 7 H -0.000146 -0.003728 0.007415 -0.043228 0.323639 -0.008391 8 H -0.003062 -0.023245 0.009232 0.368445 -0.032603 -0.042353 9 H -0.017101 0.371789 -0.031320 -0.018331 0.006615 0.011018 7 8 9 1 H -0.000146 -0.003062 -0.017101 2 C -0.003728 -0.023245 0.371789 3 H 0.007415 0.009232 -0.031320 4 C -0.043228 0.368445 -0.018331 5 O 0.323639 -0.032603 0.006615 6 H -0.008391 -0.042353 0.011018 7 H 0.557568 0.011210 -0.001936 8 H 0.011210 0.718226 -0.012986 9 H -0.001936 -0.012986 0.668946 Mulliken charges: 1 1 H 0.010578 2 C -0.040554 3 H 0.003866 4 C 0.170226 5 O -0.323066 6 H -0.009092 7 H 0.157599 8 H 0.007136 9 H 0.023307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.002803 4 C 0.168270 5 O -0.165468 APT charges: 1 1 H -0.016459 2 C 0.009085 3 H -0.032027 4 C 0.569503 5 O -0.610742 6 H -0.102686 7 H 0.245453 8 H -0.048896 9 H -0.013232 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052632 4 C 0.417922 5 O -0.365290 Electronic spatial extent (au): = 195.2421 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0464 Y= -0.2398 Z= 1.1703 Tot= 1.5881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9977 YY= -18.6334 ZZ= -19.1518 XY= -1.0272 XZ= 1.7986 YZ= -1.3785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0701 YY= 1.2942 ZZ= 0.7759 XY= -1.0272 XZ= 1.7986 YZ= -1.3785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0980 YYY= -2.4059 ZZZ= 0.2434 XYY= 3.5095 XXY= -1.3423 XXZ= 2.2897 XZZ= 2.6883 YZZ= -1.0717 YYZ= 0.7899 XYZ= -1.6742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.9961 YYYY= -55.8638 ZZZZ= -34.2829 XXXY= -6.7014 XXXZ= 3.1002 YYYX= -4.2563 YYYZ= -2.1023 ZZZX= 1.2752 ZZZY= -1.1228 XXYY= -33.2657 XXZZ= -31.3927 YYZZ= -13.7469 XXYZ= -2.0934 YYXZ= 1.2855 ZZXY= -0.8475 N-N= 8.148906712634D+01 E-N=-5.243706249752D+02 KE= 1.533572011335D+02 Exact polarizability: 28.395 -0.715 27.781 0.365 -0.972 26.130 Approx polarizability: 34.948 -2.143 35.469 -0.435 -1.671 34.708 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 14 13:13:41 2026, MaxMem= 5368709120 cpu: 0.7 elap: 0.1 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 2268 LenC2= 667 LenP2D= 2075. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 14 13:13:41 2026, MaxMem= 5368709120 cpu: 0.8 elap: 0.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 14 13:13:41 2026, MaxMem= 5368709120 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 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= 0 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 Symmetry not used in FoFCou. Leave Link 703 at Tue Jul 14 13:13:44 2026, MaxMem= 5368709120 cpu: 30.5 elap: 3.0 (Enter /opt/g16/l716.exe) Dipole =-4.11697690D-01-9.43287285D-02 4.60433996D-01 Polarizability= 2.83953060D+01-7.14843204D-01 2.77805203D+01 3.65336381D-01-9.72174484D-01 2.61296024D+01 Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0012 0.0014 16.9122 17.6175 34.9041 Low frequencies --- 279.5736 320.8489 426.2559 Diagonal vibrational polarizability: 16.2633697 11.8743746 10.8437756 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 A A A Frequencies -- 279.5697 320.8435 426.2556 Red. masses -- 1.0832 1.1199 2.6256 Frc consts -- 0.0499 0.0679 0.2811 IR Inten -- 5.4936 110.0845 21.4718 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 0.56 0.01 0.09 -0.15 0.10 0.40 0.07 2 6 -0.01 0.00 -0.01 -0.04 0.02 -0.02 -0.19 0.03 0.01 3 1 0.29 -0.33 -0.27 -0.18 0.05 -0.00 -0.44 0.10 0.05 4 6 -0.00 0.00 -0.06 -0.00 -0.04 0.04 -0.01 -0.18 -0.04 5 8 0.00 -0.02 0.04 0.00 -0.02 -0.05 0.21 0.11 0.03 6 1 -0.02 0.08 -0.11 0.03 -0.11 0.08 -0.11 -0.13 -0.06 7 1 0.08 0.18 0.22 0.59 0.58 0.46 0.08 -0.24 -0.26 8 1 0.01 -0.06 -0.12 -0.02 0.02 0.10 -0.06 -0.18 -0.05 9 1 -0.32 0.37 -0.21 0.02 -0.01 -0.01 -0.53 0.05 0.02 4 5 6 A A A Frequencies -- 806.5873 896.1277 1062.2187 Red. masses -- 1.0814 2.1201 1.5383 Frc consts -- 0.4145 1.0031 1.0226 IR Inten -- 2.6425 7.1558 14.0548 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 -0.18 0.64 0.55 0.06 -0.21 -0.19 0.07 2 6 0.00 -0.00 0.04 0.22 0.00 -0.01 0.03 0.14 -0.03 3 1 -0.34 -0.26 -0.21 -0.13 0.13 0.07 0.52 0.16 0.03 4 6 -0.00 -0.01 0.07 -0.04 -0.14 -0.01 -0.11 -0.11 0.04 5 8 -0.00 0.01 -0.01 -0.13 0.07 0.01 0.01 0.00 0.01 6 1 0.21 0.40 -0.20 -0.23 -0.11 -0.01 -0.22 0.08 -0.08 7 1 0.06 -0.06 -0.08 -0.02 0.05 -0.01 0.48 -0.23 -0.20 8 1 -0.23 -0.36 -0.26 -0.19 -0.12 -0.00 0.10 -0.29 -0.11 9 1 0.33 0.30 -0.16 -0.17 0.09 -0.03 0.26 -0.05 0.07 7 8 9 A A A Frequencies -- 1095.5474 1142.5344 1272.9004 Red. masses -- 2.3064 2.1363 1.2714 Frc consts -- 1.6310 1.6431 1.2137 IR Inten -- 102.3346 21.6973 12.5404 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.06 0.12 0.26 0.20 0.17 0.05 0.06 -0.19 2 6 -0.07 -0.07 -0.08 0.04 -0.08 -0.08 0.01 -0.03 0.11 3 1 0.00 0.06 0.06 -0.09 0.20 0.15 -0.23 -0.20 -0.07 4 6 0.23 -0.02 0.08 -0.11 0.18 0.13 -0.02 0.05 -0.09 5 8 -0.15 0.09 0.01 0.08 -0.10 -0.04 -0.02 -0.01 0.01 6 1 0.11 0.32 -0.10 -0.40 0.47 -0.04 -0.46 -0.08 0.02 7 1 0.39 -0.13 -0.21 0.22 -0.14 -0.07 0.38 -0.18 -0.15 8 1 0.51 -0.24 -0.12 -0.03 -0.11 -0.12 0.54 0.18 0.05 9 1 -0.36 -0.26 0.05 -0.44 -0.13 -0.01 0.14 0.24 -0.07 10 11 12 A A A Frequencies -- 1372.9949 1386.5372 1418.3586 Red. masses -- 1.2197 1.2070 1.3238 Frc consts -- 1.3547 1.3672 1.5691 IR Inten -- 1.5263 6.7990 51.7056 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.23 -0.01 0.27 0.39 0.16 -0.11 -0.24 0.04 2 6 -0.03 -0.07 -0.02 -0.10 -0.05 -0.01 0.08 0.01 -0.00 3 1 0.19 0.12 0.14 0.32 0.08 0.14 -0.30 0.08 0.03 4 6 -0.07 0.04 -0.05 -0.01 -0.02 0.04 -0.13 -0.04 0.03 5 8 -0.01 -0.00 0.05 0.02 0.01 -0.04 0.02 0.02 -0.02 6 1 0.71 -0.08 -0.02 -0.10 0.10 -0.02 0.43 0.08 -0.07 7 1 0.40 -0.22 -0.15 -0.33 0.17 0.12 -0.23 0.13 0.08 8 1 -0.07 0.19 0.07 0.40 -0.11 -0.02 0.69 -0.08 0.03 9 1 0.07 0.11 -0.12 0.49 0.07 -0.10 -0.22 0.05 -0.01 13 14 15 A A A Frequencies -- 1461.4053 1469.3640 1498.8144 Red. masses -- 1.0488 1.0482 1.0949 Frc consts -- 1.3197 1.3334 1.4492 IR Inten -- 7.8080 1.2785 0.4814 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.10 0.69 -0.16 -0.23 -0.03 -0.09 -0.13 -0.02 2 6 0.01 0.01 -0.05 0.01 -0.05 -0.00 0.00 -0.02 -0.00 3 1 -0.50 0.15 0.05 -0.03 0.43 0.40 0.01 0.20 0.18 4 6 0.01 0.01 -0.03 0.03 0.02 0.00 0.02 -0.08 -0.01 5 8 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 6 1 -0.02 -0.05 0.00 -0.10 -0.25 0.16 -0.11 0.53 -0.35 7 1 0.11 -0.05 -0.04 -0.02 0.02 0.01 -0.02 0.01 0.01 8 1 -0.05 0.07 0.01 -0.07 -0.23 -0.21 -0.11 0.45 0.45 9 1 0.43 -0.15 0.03 -0.04 0.51 -0.32 -0.00 0.23 -0.15 16 17 18 A A A Frequencies -- 2965.0780 3017.4832 3068.9413 Red. masses -- 1.0731 1.0381 1.0935 Frc consts -- 5.5588 5.5688 6.0680 IR Inten -- 79.2955 15.5282 14.1714 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.00 -0.41 0.32 0.03 -0.17 0.13 0.02 2 6 -0.00 0.00 0.00 0.04 0.03 -0.01 0.01 -0.02 0.03 3 1 0.00 0.03 -0.03 -0.03 -0.45 0.53 0.01 0.16 -0.18 4 6 -0.01 -0.05 -0.06 -0.00 -0.00 0.00 0.00 0.04 -0.07 5 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 0.05 0.49 0.84 0.00 0.02 0.03 0.01 0.09 0.13 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 8 1 0.00 0.12 -0.15 0.00 0.03 -0.03 -0.03 -0.60 0.68 9 1 -0.00 -0.01 -0.03 -0.02 -0.24 -0.42 -0.01 -0.11 -0.17 19 20 21 A A A Frequencies -- 3097.3546 3116.6968 3804.5493 Red. masses -- 1.1012 1.1043 1.0663 Frc consts -- 6.2245 6.3202 9.0933 IR Inten -- 47.1102 25.3197 19.5773 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 -0.37 -0.05 -0.43 0.33 0.02 0.00 -0.00 0.00 2 6 -0.04 0.05 -0.05 0.03 -0.05 -0.07 0.00 -0.00 0.00 3 1 -0.04 -0.42 0.49 -0.00 -0.11 0.11 -0.00 0.00 -0.00 4 6 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.05 6 1 0.01 0.04 0.06 0.01 0.04 0.06 0.00 -0.00 0.00 7 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.66 0.75 8 1 -0.02 -0.24 0.27 -0.00 -0.05 0.06 -0.00 -0.01 0.01 9 1 0.01 0.14 0.21 0.04 0.41 0.70 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.54905 196.81089 222.51580 X 0.99975 0.01408 0.01712 Y -0.01312 0.99840 -0.05504 Z -0.01786 0.05480 0.99834 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.64825 0.44009 0.38925 Rotational constants (GHZ): 34.34393 9.16993 8.11062 Zero-point vibrational energy 209227.8 (Joules/Mol) 50.00665 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 402.24 461.62 613.29 1160.50 1289.33 (Kelvin) 1528.30 1576.25 1643.85 1831.42 1975.43 1994.92 2040.70 2102.64 2114.09 2156.46 4266.09 4341.49 4415.52 4456.40 4484.23 5473.90 Zero-point correction= 0.079691 (Hartree/Particle) Thermal correction to Energy= 0.083908 Thermal correction to Enthalpy= 0.084852 Thermal correction to Gibbs Free Energy= 0.054379 Sum of electronic and zero-point Energies= -154.844060 Sum of electronic and thermal Energies= -154.839843 Sum of electronic and thermal Enthalpies= -154.838899 Sum of electronic and thermal Free Energies= -154.869372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.653 13.441 64.135 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.358 Vibrational 50.875 7.480 4.371 Vibration 1 0.680 1.711 1.536 Vibration 2 0.706 1.634 1.306 Vibration 3 0.788 1.413 0.871 Q Log10(Q) Ln(Q) Total Bot 0.971416D-25 -25.012595 -57.593628 Total V=0 0.439074D+12 11.642538 26.807935 Vib (Bot) 0.460669D-36 -36.336611 -83.668139 Vib (Bot) 1 0.687861D+00 -0.162499 -0.374168 Vib (Bot) 2 0.585604D+00 -0.232396 -0.535111 Vib (Bot) 3 0.409957D+00 -0.387262 -0.891704 Vib (V=0) 0.208220D+01 0.318522 0.733424 Vib (V=0) 1 0.135038D+01 0.130457 0.300389 Vib (V=0) 2 0.127002D+01 0.103811 0.239034 Vib (V=0) 3 0.114658D+01 0.059404 0.136783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.171725D+05 4.234833 9.751063 Ethanol Frequency Calculation IR Spectrum 3 333 3 2 111111 1 1 11 8 100 0 9 444433 2 1 00 8 8 4 32 0 196 1 6 966187 7 4 96 9 0 2 28 5 779 7 5 991873 3 3 62 6 7 6 10 X XXX X X XXXXXX X X XX X X X XX X XXX X X X X X XX X X X XXX X X X X XX X X X XX X X X X X X XX 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 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 1 0.000160744 -0.000071858 -0.000003646 2 6 0.000042597 -0.000006347 -0.000027703 3 1 0.000028834 0.000108936 -0.000122414 4 6 -0.000131991 -0.000028412 0.000042826 5 8 -0.000094136 0.000023281 0.000182283 6 1 0.000013622 -0.000120985 -0.000162892 7 1 -0.000058647 0.000147554 -0.000173970 8 1 0.000022388 -0.000148721 0.000099434 9 1 0.000016589 0.000096553 0.000166081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182283 RMS 0.000103733 Z-matrix is all fixed cartesians, so copy forces. Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.226333D+00 2 -0.139133D+00 0.155763D+00 3 -0.160114D-01 0.124622D-01 0.450741D-01 4 -0.210092D+00 0.129031D+00 0.141637D-01 0.504735D+00 5 0.126789D+00 -0.148760D+00 -0.119984D-01 -0.447781D-01 0.550164D+00 6 0.140340D-01 -0.122218D-01 -0.467251D-01 -0.582861D-02 0.489035D-02 7 0.206375D-02 0.151324D-01 -0.196311D-01 -0.470167D-01 -0.752249D-02 8 -0.222184D-02 -0.116036D-01 0.137652D-01 -0.845917D-02 -0.156690D+00 9 -0.361696D-03 -0.267651D-02 0.202129D-02 0.879950D-02 0.128151D+00 10 -0.150049D-01 -0.118209D-01 -0.120495D-02 -0.154532D+00 -0.662097D-01 11 0.218949D-01 0.125587D-01 0.129166D-02 -0.570681D-01 -0.126305D+00 12 0.238841D-02 0.146906D-02 -0.231903D-02 -0.696798D-02 -0.245124D-02 13 -0.798350D-02 -0.499381D-02 0.237140D-04 -0.445716D-01 0.307277D-01 14 -0.314181D-02 0.160559D-03 -0.216167D-03 -0.366160D-02 0.969785D-02 15 -0.389095D-03 0.249490D-03 0.175043D-02 0.132087D-02 0.246938D-03 16 0.883019D-03 0.803011D-03 0.202035D-03 -0.163851D-02 -0.149074D-01 17 -0.530515D-03 0.390323D-03 0.810705D-04 -0.417226D-02 -0.741161D-02 18 -0.784093D-03 -0.283365D-03 -0.219013D-04 0.451252D-03 0.843451D-03 19 0.459624D-03 -0.528237D-03 0.566789D-03 0.146818D-02 0.841643D-03 20 -0.698070D-03 -0.425476D-03 -0.784760D-04 -0.729746D-03 0.319698D-02 21 0.554658D-03 -0.169044D-03 0.745310D-04 0.996419D-03 -0.149748D-02 22 0.814438D-03 0.688493D-03 -0.122133D-04 -0.161677D-02 -0.191928D-01 23 -0.214341D-03 0.606184D-03 -0.114339D-03 -0.249512D-02 -0.103224D-01 24 0.620546D-03 0.257400D-03 0.115938D-03 -0.237892D-03 -0.256252D-02 25 0.252684D-02 0.108204D-01 0.219034D-01 -0.467356D-01 -0.574838D-02 26 -0.274519D-02 -0.868907D-02 -0.151928D-01 -0.766708D-02 -0.113569D+00 27 -0.513308D-04 0.912488D-03 0.296741D-04 -0.126973D-01 -0.115622D+00 6 7 8 9 10 6 0.571010D+00 7 0.922708D-02 0.487834D-01 8 0.127322D+00 0.122212D-01 0.168273D+00 9 -0.196958D+00 -0.102552D-01 -0.140701D+00 0.207921D+00 10 -0.593335D-02 -0.203098D-02 0.109225D-02 -0.109336D-02 0.455350D+00 11 -0.375080D-02 -0.202074D-01 -0.136098D-01 -0.183674D-02 0.254754D-02 12 -0.858058D-01 0.234810D-01 0.142343D-01 0.219862D-02 0.237453D-02 13 0.509430D-02 0.361615D-02 0.518441D-03 0.106372D-02 -0.177779D+00 14 0.294322D-02 0.270162D-03 0.211533D-02 -0.162598D-02 0.944562D-01 15 0.433261D-02 -0.542429D-03 -0.175011D-02 0.522426D-03 0.895877D-02 16 -0.253621D-01 0.109479D-02 0.467620D-03 0.810540D-03 -0.505135D-01 17 -0.159914D-01 0.116683D-02 0.362129D-03 -0.154312D-03 -0.119793D-01 18 -0.529826D-03 -0.218233D-03 -0.262103D-03 0.113129D-02 -0.183153D-01 19 -0.214922D-02 -0.746937D-03 -0.775630D-03 0.921121D-03 -0.611966D-02 20 -0.129774D-02 0.699492D-03 0.399777D-03 0.607349D-03 0.394510D-03 21 0.682485D-03 -0.512003D-03 0.256283D-03 -0.314197D-03 0.629469D-02 22 0.220422D-01 -0.479859D-02 -0.354955D-02 -0.702212D-03 -0.474077D-01 23 0.127297D-01 -0.296037D-02 -0.643306D-03 -0.175548D-03 -0.874164D-02 24 0.248717D-02 -0.394944D-03 -0.830299D-03 0.160079D-02 0.811374D-02 25 -0.111243D-01 -0.964938D-03 0.706700D-03 0.817607D-03 -0.196295D-02 26 -0.114624D+00 0.120017D-02 0.113965D-01 0.184123D-01 0.261168D-03 27 -0.248493D+00 -0.115417D-02 -0.120346D-01 -0.181238D-01 0.805193D-03 11 12 13 14 15 11 0.557884D+00 12 -0.331783D-01 0.613303D+00 13 0.649065D-01 0.386205D-01 0.270182D+00 14 -0.134378D+00 -0.129829D-01 -0.140484D+00 0.379653D+00 15 0.117815D-01 -0.924266D-01 -0.449411D-01 -0.239952D+00 0.374939D+00 16 -0.104098D-01 -0.201402D-01 -0.897513D-02 0.251246D-01 0.283838D-01 17 -0.107506D+00 -0.943242D-01 0.132005D-01 -0.159194D-01 -0.183463D-01 18 -0.976891D-01 -0.232545D+00 0.751129D-02 -0.587872D-02 0.393613D-02 19 0.282076D-01 -0.276066D-01 -0.311958D-01 -0.182453D-02 0.289568D-01 20 -0.204630D-01 0.215633D-01 0.265019D-01 -0.223838D+00 0.230050D+00 21 -0.666821D-02 0.150368D-02 -0.499417D-02 0.258852D+00 -0.300863D+00 22 -0.138079D-01 0.144250D-01 -0.693471D-02 0.278458D-01 -0.230533D-01 23 -0.157295D+00 0.122480D+00 0.862936D-02 -0.193599D-01 0.158289D-01 24 0.130552D+00 -0.203613D+00 -0.206308D-02 -0.265736D-02 0.700355D-02 25 -0.160633D-01 -0.265747D-01 0.364164D-02 0.141527D-02 0.130565D-02 26 -0.108861D-01 -0.168099D-01 0.993507D-03 0.186824D-02 0.189142D-02 27 -0.502147D-03 -0.295980D-03 -0.315109D-03 0.151797D-02 0.804564D-03 16 17 18 19 20 16 0.616459D-01 17 0.439680D-02 0.118743D+00 18 0.137466D-01 0.113726D+00 0.244636D+00 19 0.929429D-03 -0.205936D-03 0.715962D-03 0.394407D-01 20 -0.184453D-02 0.704553D-03 0.509021D-03 -0.288122D-01 0.242377D+00 21 0.466356D-03 -0.134050D-02 0.131242D-02 -0.230732D-02 -0.249030D+00 22 0.162362D-02 0.112668D-02 -0.293840D-02 -0.401538D-02 0.449506D-02 23 0.459992D-04 0.114750D-01 -0.111193D-01 0.321052D-02 -0.187603D-02 24 0.177827D-02 0.166112D-01 -0.195684D-01 0.905250D-03 -0.206796D-02 25 -0.504958D-02 -0.300273D-02 -0.169106D-03 -0.220100D-03 -0.642109D-05 26 -0.367636D-02 -0.837744D-03 0.154095D-03 -0.113231D-03 -0.756940D-04 27 0.114681D-03 -0.261465D-03 0.164900D-02 -0.281354D-05 -0.255555D-03 21 22 23 24 25 21 0.295713D+00 22 -0.176724D-03 0.612206D-01 23 -0.535259D-03 0.171430D-02 0.177205D+00 24 0.227485D-02 -0.908332D-02 -0.139196D+00 0.208595D+00 25 -0.321900D-03 0.111454D-02 0.811290D-03 0.361431D-03 0.476501D-01 26 0.132376D-03 0.679878D-03 0.210233D-03 -0.106700D-03 0.110671D-01 27 -0.383897D-03 -0.501102D-03 0.101715D-03 0.110414D-02 0.138019D-01 26 27 26 0.120583D+00 27 0.126143D+00 0.263710D+00 Leave Link 716 at Tue Jul 14 13:13:44 2026, MaxMem= 5368709120 cpu: 1.4 elap: 0.2 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00342 0.00529 0.02192 0.02985 0.05092 Eigenvalues --- 0.06288 0.07896 0.08485 0.10252 0.11203 Eigenvalues --- 0.14264 0.16055 0.19194 0.26980 0.48370 Eigenvalues --- 0.64702 0.69616 0.74545 0.81011 0.82500 Eigenvalues --- 0.98472 Angle between quadratic step and forces= 71.83 degrees. Linear search not attempted -- first point. B after Tr= 0.000185 0.000373 0.000362 Rot= 1.000000 0.000011 0.000071 -0.000076 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.93482 0.00016 0.00000 0.00152 0.00156 -3.93325 Y1 0.83440 -0.00007 0.00000 -0.00033 -0.00056 0.83384 Z1 0.12618 -0.00000 0.00000 0.00102 0.00080 0.12698 X2 -2.28853 0.00004 0.00000 0.00096 0.00122 -2.28731 Y2 -0.43505 -0.00001 0.00000 -0.00013 -0.00011 -0.43516 Z2 -0.01963 -0.00003 0.00000 0.00016 0.00020 -0.01942 X3 -2.41756 0.00003 0.00000 0.00187 0.00211 -2.41545 Y3 -1.80939 0.00011 0.00000 0.00019 0.00023 -1.80917 Z3 1.54592 -0.00012 0.00000 -0.00010 -0.00004 1.54588 X4 0.18333 -0.00013 0.00000 -0.00031 -0.00029 0.18304 Y4 1.04157 -0.00003 0.00000 0.00016 0.00056 1.04213 Z4 0.09722 0.00004 0.00000 -0.00023 0.00014 0.09736 X5 2.33969 -0.00009 0.00000 0.00025 0.00054 2.34023 Y5 -0.50087 0.00002 0.00000 0.00136 0.00209 -0.49878 Z5 -0.22647 0.00018 0.00000 0.00139 0.00209 -0.22438 X6 0.27772 0.00001 0.00000 -0.00095 -0.00136 0.27637 Y6 2.13051 -0.00012 0.00000 0.00074 0.00119 2.13171 Z6 1.88899 -0.00016 0.00000 -0.00121 -0.00085 1.88814 X7 2.37740 -0.00006 0.00000 -0.00512 -0.00484 2.37256 Y7 -1.71243 0.00015 0.00000 -0.00345 -0.00269 -1.71511 Z7 1.13983 -0.00017 0.00000 -0.00328 -0.00255 1.13728 X8 0.24561 0.00002 0.00000 -0.00002 0.00000 0.24561 Y8 2.44173 -0.00015 0.00000 -0.00125 -0.00088 2.44086 Z8 -1.44525 0.00010 0.00000 -0.00084 -0.00050 -1.44575 X9 -2.42490 0.00002 0.00000 0.00038 0.00105 -2.42385 Y9 -1.49013 0.00010 0.00000 0.00020 0.00016 -1.48996 Z9 -1.80933 0.00017 0.00000 0.00066 0.00071 -1.80862 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004839 0.001800 NO RMS Displacement 0.001523 0.001200 NO Predicted change in Energy=-6.861417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 14 13:13:44 2026, MaxMem= 5368709120 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.624814D+00 0.158812D+01 0.529739D+01 x -0.408200D+00 -0.103754D+01 -0.346086D+01 y -0.952194D-01 -0.242023D+00 -0.807303D+00 z 0.463356D+00 0.117773D+01 0.392849D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.274351D+02 0.406547D+01 0.452344D+01 aniso 0.298115D+01 0.441760D+00 0.491525D+00 xx 0.283935D+02 0.420748D+01 0.468145D+01 yx -0.728924D+00 -0.108015D+00 -0.120183D+00 yy 0.278016D+02 0.411977D+01 0.458386D+01 zx 0.335353D+00 0.496941D-01 0.552922D-01 zy -0.956457D+00 -0.141732D+00 -0.157698D+00 zz 0.261104D+02 0.386916D+01 0.430502D+01 ---------------------------------------------------------------------- Dipole orientation: 1 -2.93575700 1.06744780 2.53708933 6 -1.71562042 -0.30140737 1.54687645 1 -0.71166174 -1.41146586 3.00160931 6 0.14237409 1.03201592 -0.20640755 8 1.64696816 -0.66245619 -1.62017200 1 1.32197022 2.37410126 0.89473556 1 2.63732256 -1.65179585 -0.44693686 1 -0.89837241 2.17487913 -1.60435692 1 -2.92749187 -1.60736312 0.46953095 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.624814D+00 0.158812D+01 0.529739D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.624814D+00 0.158812D+01 0.529739D+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 0.274351D+02 0.406547D+01 0.452344D+01 aniso 0.298115D+01 0.441760D+00 0.491525D+00 xx 0.278822D+02 0.413172D+01 0.459716D+01 yx -0.132139D+01 -0.195810D+00 -0.217869D+00 yy 0.275530D+02 0.408293D+01 0.454287D+01 zx -0.874267D+00 -0.129553D+00 -0.144147D+00 zy -0.430737D+00 -0.638286D-01 -0.710189D-01 zz 0.268702D+02 0.398176D+01 0.443030D+01 ---------------------------------------------------------------------- 1\1\GINC-DIRAC\Freq\RB3LYP\def2SVP\C2H6O1\NORA\14-Jul-2026\0\\#P B3LYP /def2SVP Freq\\Ethanol Frequency Calculation\\0,1\H,-2.0822158468,0.44 15457,0.0667727396\C,-1.2110384902,-0.230217603,-0.010385233\H,-1.2793 155201,-0.9574899578,0.8180665601\C,0.0970155427,0.5511752232,0.051447 0304\O,1.238111003,-0.2650475308,-0.119843193\H,0.1469645962,1.1274191 177,0.9996123384\H,1.258066395,-0.906177263,0.6031718352\H,0.129972692 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Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 14 13:13:44 2026.