Entering Gaussian System, Link 0=g09 Initial command: /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-16747.inp" -scrdir="/scratch/" Entering Link 1 = /opt/G09/g09d01/g09/l1.exe PID= 16748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Nov-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=12000MB ----------------------------------------------------------- #p gen scrf=(solvent=thf,smd) integral=grid=ultrafine m062x ----------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=20,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Nov 16 17:01:45 2018, MaxMem= 1572864000 cpu: 0.5 (Enter /opt/G09/g09d01/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.16398 -0.42322 -0.13704 O 0.00017 -1.24709 -0.0002 C -1.16386 -0.42346 0.13731 C -0.72696 0.98875 -0.23877 C 0.72666 0.98903 0.23866 H 1.95148 -0.82182 0.50861 H 1.51204 -0.46362 -1.17751 H -1.95153 -0.82236 -0.50794 H -1.51129 -0.46396 1.17797 H -0.76813 1.12365 -1.32456 H -1.344 1.75679 0.23178 H 1.34348 1.75706 -0.23216 H 0.76775 1.12435 1.3244 NAtoms= 13 NQM= 13 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 10 IAtWgt= 12 16 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= 0.0000000 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 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 8.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Nov 16 17:01:46 2018, MaxMem= 1572864000 cpu: 0.8 (Enter /opt/G09/g09d01/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163979 -0.423217 -0.137040 2 8 0 0.000165 -1.247090 -0.000198 3 6 0 -1.163863 -0.423463 0.137310 4 6 0 -0.726962 0.988754 -0.238767 5 6 0 0.726661 0.989029 0.238663 6 1 0 1.951483 -0.821816 0.508609 7 1 0 1.512043 -0.463618 -1.177514 8 1 0 -1.951533 -0.822358 -0.507937 9 1 0 -1.511291 -0.463955 1.177971 10 1 0 -0.768132 1.123652 -1.324560 11 1 0 -1.344002 1.756785 0.231777 12 1 0 1.343478 1.757059 -0.232158 13 1 0 0.767745 1.124353 1.324404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432465 0.000000 3 C 2.343953 1.432561 0.000000 4 C 2.362132 2.363182 1.525344 0.000000 5 C 1.525398 2.363277 2.362094 1.530019 0.000000 6 H 1.093575 2.060918 3.162583 3.318253 2.202775 7 H 1.097892 2.070188 2.981752 2.829094 2.175446 8 H 3.162798 2.060903 1.093565 2.202760 3.318321 9 H 2.981272 2.070237 1.097871 2.175473 2.828761 10 H 2.745189 2.822168 2.165002 1.094915 2.167071 11 H 3.343412 3.299070 2.189716 1.091797 2.208425 12 H 2.189719 3.298971 3.343343 2.208406 1.091790 13 H 2.165131 2.822675 2.745184 2.167035 1.094913 6 7 8 9 10 6 H 0.000000 7 H 1.778883 0.000000 8 H 4.033225 3.545897 0.000000 9 H 3.544984 3.832605 1.778919 0.000000 10 H 3.813353 2.782130 2.419559 3.055396 0.000000 11 H 4.193571 3.882433 2.751045 2.419701 1.776139 12 H 2.751182 2.419405 4.193631 3.882148 2.460375 13 H 2.419572 3.055360 3.813349 2.781757 3.062014 11 12 13 11 H 0.000000 12 H 2.727230 0.000000 13 H 2.460341 1.776139 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 6 0 1.163979 -0.423217 -0.137040 2 8 0 0.000165 -1.247090 -0.000198 3 6 0 -1.163863 -0.423463 0.137310 4 6 0 -0.726962 0.988754 -0.238767 5 6 0 0.726661 0.989029 0.238663 6 1 0 1.951483 -0.821817 0.508609 7 1 0 1.512043 -0.463618 -1.177514 8 1 0 -1.951533 -0.822357 -0.507937 9 1 0 -1.511291 -0.463955 1.177971 10 1 0 -0.768132 1.123652 -1.324560 11 1 0 -1.344002 1.756785 0.231777 12 1 0 1.343478 1.757059 -0.232158 13 1 0 0.767745 1.124353 1.324404 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1097939 7.0335869 4.0309443 Leave Link 202 at Fri Nov 16 17:01:46 2018, MaxMem= 1572864000 cpu: 0.1 (Enter /opt/G09/g09d01/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 2 1 3 4 5 6 7 8 9 10 Centers: 11 12 13 6-311++G** **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 171 symmetry adapted cartesian basis functions of A symmetry. There are 166 symmetry adapted basis functions of A symmetry. 166 basis functions, 252 primitive gaussians, 171 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 190.9104525779 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 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= 13 NActive= 13 NUniq= 13 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 13. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.8500 1.000 1.163979 -0.423217 -0.137040 2 O 2 2.2940 1.000 0.000165 -1.247090 -0.000198 3 C 3 1.8500 1.000 -1.163863 -0.423463 0.137310 4 C 4 1.8500 1.000 -0.726962 0.988754 -0.238767 5 C 5 1.8500 1.000 0.726661 0.989029 0.238663 6 H 6 1.2000 1.000 1.951483 -0.821817 0.508609 7 H 7 1.2000 1.000 1.512043 -0.463618 -1.177514 8 H 8 1.2000 1.000 -1.951533 -0.822357 -0.507937 9 H 9 1.2000 1.000 -1.511291 -0.463955 1.177971 10 H 10 1.2000 1.000 -0.768132 1.123652 -1.324560 11 H 11 1.2000 1.000 -1.344002 1.756785 0.231777 12 H 12 1.2000 1.000 1.343478 1.757059 -0.232158 13 H 13 1.2000 1.000 0.767745 1.124353 1.324404 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 13 GePol: Total number of spheres = 13 GePol: Number of exposed spheres = 13 (100.00%) GePol: Number of points = 983 GePol: Average weight of points = 0.12 GePol: Minimum weight of points = 0.14D-06 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 47 GePol: Fraction of low-weight points (<1% of avg) = 4.78% GePol: Cavity surface area = 115.711 Ang**2 GePol: Cavity volume = 98.660 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0028640510 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 190.9075885269 Hartrees. Leave Link 301 at Fri Nov 16 17:01:46 2018, MaxMem= 1572864000 cpu: 0.9 (Enter /opt/G09/g09d01/g09/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. NBasis= 166 RedAO= T EigKep= 2.47D-05 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 171 171 171 171 171 MxSgAt= 13 MxSgA2= 13. Leave Link 302 at Fri Nov 16 17:01:46 2018, MaxMem= 1572864000 cpu: 2.9 (Enter /opt/G09/g09d01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 16 17:01:46 2018, MaxMem= 1572864000 cpu: 0.3 (Enter /opt/G09/g09d01/g09/l401.exe) ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= -232.332377589478 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Nov 16 17:01:47 2018, MaxMem= 1572864000 cpu: 9.1 (Enter /opt/G09/g09d01/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=100373396. IVT= 109613 IEndB= 109613 NGot= 1572864000 MDV= 1476683797 LenX= 1476683797 LenY= 1476654115 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. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: Inv3: Mode=1 IEnd= 2898867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 801 294. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 180. Iteration 1 A^-1*A deviation from orthogonality is 9.67D-14 for 839 701. E= -232.273859363814 DIIS: error= 2.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -232.273859363814 IErMin= 1 ErrMin= 2.83D-02 ErrMax= 2.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-01 BMatP= 1.70D-01 IDIUse=3 WtCom= 7.17D-01 WtEn= 2.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.289 Goal= None Shift= 0.000 GapD= 0.289 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.41D-03 MaxDP=1.36D-01 OVMax= 1.31D-01 Cycle 2 Pass 1 IDiag 1: E= -232.345035023103 Delta-E= -0.071175659289 Rises=F Damp=T DIIS: error= 8.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -232.345035023103 IErMin= 2 ErrMin= 8.27D-03 ErrMax= 8.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.70D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.27D-02 Coeff-Com: -0.140D+00 0.114D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=4.76D-02 DE=-7.12D-02 OVMax= 6.88D-02 Cycle 3 Pass 1 IDiag 1: E= -232.411565187551 Delta-E= -0.066530164448 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -232.411565187551 IErMin= 3 ErrMin= 4.29D-03 ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-03 BMatP= 1.40D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: -0.103D+00 0.345D+00 0.758D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.989D-01 0.330D+00 0.769D+00 Gap= 0.315 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=1.36D-02 DE=-6.65D-02 OVMax= 1.14D-02 Cycle 4 Pass 1 IDiag 1: E= -232.413478167603 Delta-E= -0.001912980052 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -232.413478167603 IErMin= 4 ErrMin= 2.19D-03 ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 2.70D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.363D-01 0.102D+00 0.327D+00 0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.355D-01 0.100D+00 0.320D+00 0.615D+00 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=3.24D-03 DE=-1.91D-03 OVMax= 3.73D-03 Cycle 5 Pass 1 IDiag 1: E= -232.413671142009 Delta-E= -0.000192974406 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -232.413671142009 IErMin= 5 ErrMin= 7.63D-04 ErrMax= 7.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: -0.602D-02 0.103D-01 0.676D-01 0.295D+00 0.633D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.297D-01 0.970D+00 Coeff: -0.597D-02 0.102D-01 0.670D-01 0.293D+00 0.636D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=4.35D-05 MaxDP=1.48D-03 DE=-1.93D-04 OVMax= 9.44D-04 Cycle 6 Pass 1 IDiag 1: E= -232.413697360082 Delta-E= -0.000026218073 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -232.413697360082 IErMin= 6 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-02-0.367D-02-0.152D-01-0.380D-01-0.452D-01 0.110D+01 Coeff: 0.165D-02-0.367D-02-0.152D-01-0.380D-01-0.452D-01 0.110D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=2.53D-04 DE=-2.62D-05 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 1: E= -232.413697515747 Delta-E= -0.000000155664 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -232.413697515747 IErMin= 7 ErrMin= 6.54D-06 ErrMax= 6.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 8.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-03-0.112D-02-0.525D-02-0.150D-01-0.243D-01 0.261D+00 Coeff-Com: 0.785D+00 Coeff: 0.523D-03-0.112D-02-0.525D-02-0.150D-01-0.243D-01 0.261D+00 Coeff: 0.785D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=8.72D-07 MaxDP=2.71D-05 DE=-1.56D-07 OVMax= 3.11D-05 Cycle 8 Pass 1 IDiag 1: E= -232.413697522569 Delta-E= -0.000000006822 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -232.413697522569 IErMin= 8 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.309D-04-0.114D-03-0.709D-03-0.309D-02-0.331D-01 Coeff-Com: 0.285D+00 0.752D+00 Coeff: -0.140D-04 0.309D-04-0.114D-03-0.709D-03-0.309D-02-0.331D-01 Coeff: 0.285D+00 0.752D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=6.23D-06 DE=-6.82D-09 OVMax= 1.13D-05 Cycle 9 Pass 1 IDiag 1: E= -232.413697523895 Delta-E= -0.000000001327 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -232.413697523895 IErMin= 9 ErrMin= 2.21D-07 ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.385D-04 0.154D-03 0.452D-03 0.682D-03-0.947D-02 Coeff-Com: -0.200D-01 0.368D-01 0.991D+00 Coeff: -0.180D-04 0.385D-04 0.154D-03 0.452D-03 0.682D-03-0.947D-02 Coeff: -0.200D-01 0.368D-01 0.991D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=1.32D-06 DE=-1.33D-09 OVMax= 2.17D-06 Cycle 10 Pass 1 IDiag 1: E= -232.413697523914 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -232.413697523914 IErMin=10 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-13 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-05-0.349D-05-0.339D-05-0.447D-05 0.713D-04 0.154D-02 Coeff-Com: -0.982D-02-0.290D-01-0.250D-01 0.106D+01 Coeff: 0.188D-05-0.349D-05-0.339D-05-0.447D-05 0.713D-04 0.154D-02 Coeff: -0.982D-02-0.290D-01-0.250D-01 0.106D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=3.51D-07 DE=-1.88D-11 OVMax= 4.86D-07 Cycle 11 Pass 1 IDiag 1: E= -232.413697523917 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -232.413697523917 IErMin=11 ErrMin= 1.38D-08 ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 3.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-06-0.127D-05-0.456D-05-0.103D-04-0.188D-04 0.273D-03 Coeff-Com: 0.509D-03-0.144D-02-0.262D-01-0.257D-02 0.103D+01 Coeff: 0.589D-06-0.127D-05-0.456D-05-0.103D-04-0.188D-04 0.273D-03 Coeff: 0.509D-03-0.144D-02-0.262D-01-0.257D-02 0.103D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=4.49D-08 DE=-3.07D-12 OVMax= 9.78D-08 Error on total polarization charges = 0.02869 SCF Done: E(RM062X) = -232.413697524 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0041 KE= 2.314621600007D+02 PE=-9.237145215252D+02 EE= 2.689310754736D+02 SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.80 (included in total energy above) Leave Link 502 at Fri Nov 16 17:02:11 2018, MaxMem= 1572864000 cpu: 294.8 (Enter /opt/G09/g09d01/g09/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) (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) (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) (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 -- -19.61023 -10.57059 -10.57057 -10.52806 -10.52769 Alpha occ. eigenvalues -- -1.14631 -0.87667 -0.82511 -0.67076 -0.66574 Alpha occ. eigenvalues -- -0.57179 -0.56065 -0.49200 -0.48699 -0.46215 Alpha occ. eigenvalues -- -0.41069 -0.40303 -0.38560 -0.37725 -0.31351 Alpha virt. eigenvalues -- 0.00492 0.02039 0.02179 0.02435 0.04588 Alpha virt. eigenvalues -- 0.04930 0.05182 0.05968 0.06611 0.10545 Alpha virt. eigenvalues -- 0.11352 0.11410 0.11796 0.11838 0.13055 Alpha virt. eigenvalues -- 0.13467 0.14162 0.14717 0.15594 0.15651 Alpha virt. eigenvalues -- 0.17389 0.17483 0.18106 0.18866 0.20741 Alpha virt. eigenvalues -- 0.21936 0.23598 0.27027 0.28341 0.28906 Alpha virt. eigenvalues -- 0.30400 0.30916 0.32220 0.32815 0.34700 Alpha virt. eigenvalues -- 0.35150 0.35586 0.36122 0.37845 0.39272 Alpha virt. eigenvalues -- 0.41766 0.48449 0.49763 0.51048 0.52992 Alpha virt. eigenvalues -- 0.58445 0.60975 0.62168 0.64561 0.65217 Alpha virt. eigenvalues -- 0.69132 0.69476 0.71013 0.72140 0.73529 Alpha virt. eigenvalues -- 0.73984 0.75710 0.76279 0.78858 0.79962 Alpha virt. eigenvalues -- 0.80240 0.92994 1.00149 1.02344 1.03911 Alpha virt. eigenvalues -- 1.13634 1.14136 1.21369 1.21390 1.29411 Alpha virt. eigenvalues -- 1.29549 1.35328 1.35565 1.47739 1.48522 Alpha virt. eigenvalues -- 1.54330 1.58436 1.61172 1.62092 1.63814 Alpha virt. eigenvalues -- 1.64343 1.68567 1.70404 1.72586 1.73266 Alpha virt. eigenvalues -- 1.75132 1.77387 1.77844 1.80647 1.81500 Alpha virt. eigenvalues -- 1.85235 1.89030 1.89744 1.95192 1.98015 Alpha virt. eigenvalues -- 2.00247 2.03238 2.19963 2.20063 2.21756 Alpha virt. eigenvalues -- 2.25139 2.28528 2.33051 2.36514 2.37264 Alpha virt. eigenvalues -- 2.49959 2.52459 2.55634 2.59158 2.63281 Alpha virt. eigenvalues -- 2.66359 2.68661 2.69125 2.72355 2.76717 Alpha virt. eigenvalues -- 2.79957 2.80617 2.87085 2.89886 2.90167 Alpha virt. eigenvalues -- 2.94429 2.97924 3.03671 3.06746 3.21593 Alpha virt. eigenvalues -- 3.25131 3.31939 3.34353 3.39731 3.70080 Alpha virt. eigenvalues -- 3.82347 3.91461 4.00986 4.06689 4.12603 Alpha virt. eigenvalues -- 4.24362 4.29221 4.36215 5.23477 5.51844 Alpha virt. eigenvalues -- 5.74048 23.92812 23.94632 23.99882 24.01050 Alpha virt. eigenvalues -- 50.06779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562541 0.209737 -0.125790 -0.010668 0.003094 0.388982 2 O 0.209737 8.179370 0.209830 -0.073080 -0.073076 -0.078295 3 C -0.125790 0.209830 5.562338 0.003125 -0.010695 0.024171 4 C -0.010668 -0.073080 0.003125 5.658537 -0.024863 0.021861 5 C 0.003094 -0.073076 -0.010695 -0.024863 5.658392 -0.042594 6 H 0.388982 -0.078295 0.024171 0.021861 -0.042594 0.564209 7 H 0.420949 -0.074496 -0.007986 -0.028680 -0.011617 -0.059034 8 H 0.024216 -0.078306 0.389041 -0.042592 0.021832 -0.005318 9 H -0.008067 -0.074446 0.420859 -0.011606 -0.028611 0.004067 10 H -0.037107 0.009004 -0.085701 0.497573 -0.024682 -0.002567 11 H 0.021474 0.007978 -0.027371 0.387484 -0.046309 -0.000806 12 H -0.027431 0.007980 0.021487 -0.046296 0.387535 0.008063 13 H -0.085645 0.009024 -0.037090 -0.024724 0.497571 -0.010883 7 8 9 10 11 12 1 C 0.420949 0.024216 -0.008067 -0.037107 0.021474 -0.027431 2 O -0.074496 -0.078306 -0.074446 0.009004 0.007978 0.007980 3 C -0.007986 0.389041 0.420859 -0.085701 -0.027371 0.021487 4 C -0.028680 -0.042592 -0.011606 0.497573 0.387484 -0.046296 5 C -0.011617 0.021832 -0.028611 -0.024682 -0.046309 0.387535 6 H -0.059034 -0.005318 0.004067 -0.002567 -0.000806 0.008063 7 H 0.581403 0.004058 -0.005757 0.001628 0.001709 -0.011673 8 H 0.004058 0.564071 -0.058986 -0.010848 0.008028 -0.000814 9 H -0.005757 -0.058986 0.581384 0.006431 -0.011631 0.001721 10 H 0.001628 -0.010848 0.006431 0.489123 -0.025314 -0.007100 11 H 0.001709 0.008028 -0.011631 -0.025314 0.511824 0.002401 12 H -0.011673 -0.000814 0.001721 -0.007100 0.002401 0.511833 13 H 0.006453 -0.002554 0.001597 0.005493 -0.007096 -0.025334 13 1 C -0.085645 2 O 0.009024 3 C -0.037090 4 C -0.024724 5 C 0.497571 6 H -0.010883 7 H 0.006453 8 H -0.002554 9 H 0.001597 10 H 0.005493 11 H -0.007096 12 H -0.025334 13 H 0.489143 Mulliken charges: 1 1 C -0.336284 2 O -0.181222 3 C -0.336218 4 C -0.306072 5 C -0.305977 6 H 0.188143 7 H 0.183041 8 H 0.188172 9 H 0.183047 10 H 0.184068 11 H 0.177630 12 H 0.177628 13 H 0.184044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034900 2 O -0.181222 3 C 0.035001 4 C 0.055627 5 C 0.055696 Electronic spatial extent (au): = 371.8293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 2.4244 Z= 0.0007 Tot= 2.4244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9196 YY= -35.7313 ZZ= -31.0450 XY= 0.0011 XZ= -0.1751 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9790 YY= -3.8327 ZZ= 0.8537 XY= 0.0011 XZ= -0.1751 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 4.6493 ZZZ= 0.0005 XYY= -0.0022 XXY= -2.8313 XXZ= -0.0010 XZZ= 0.0002 YZZ= -0.5567 YYZ= 0.0010 XYZ= -0.8814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -221.4400 YYYY= -218.5862 ZZZZ= -65.9092 XXXY= 0.0012 XXXZ= 1.2263 YYYX= 0.0026 YYYZ= -0.0011 ZZZX= -0.2463 ZZZY= -0.0004 XXYY= -67.3485 XXZZ= -46.9831 YYZZ= -46.2790 XXYZ= 0.0006 YYXZ= -0.9943 ZZXY= 0.0005 N-N= 1.909075885269D+02 E-N=-9.237145216921D+02 KE= 2.314621600007D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 16 17:02:12 2018, MaxMem= 1572864000 cpu: 2.0 (Enter /opt/G09/g09d01/g09/l9999.exe) 1\1\GINC-TEKLA2056\SP\RM062X\Gen\C4H8O1\MORTUNO\16-Nov-2018\0\\#p gen scrf=(solvent=thf,smd) integral=grid=ultrafine m062x\\Title Card Requi red\\0,1\C,0,1.163979,-0.423217,-0.13704\O,0,0.000165,-1.24709,-0.0001 98\C,0,-1.163863,-0.423463,0.13731\C,0,-0.726962,0.988754,-0.238767\C, 0,0.726661,0.989029,0.238663\H,0,1.951483,-0.821816,0.508609\H,0,1.512 043,-0.463618,-1.177514\H,0,-1.951533,-0.822358,-0.507937\H,0,-1.51129 1,-0.463955,1.177971\H,0,-0.768132,1.123652,-1.32456\H,0,-1.344002,1.7 56785,0.231777\H,0,1.343478,1.757059,-0.232158\H,0,0.767745,1.124353,1 .324404\\Version=EM64L-G09RevD.01\State=1-A\HF=-232.4136975\RMSD=2.395 e-09\Dipole=-0.0002988,0.9538441,0.000287\Quadrupole=2.2148488,-2.8495 294,0.6346806,0.0008503,-0.130151,-0.0007731\PG=C01 [X(C4H8O1)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 16 17:02:12 2018.