Entering Gaussian System, Link 0=g09 Initial command: /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-27332.inp" -scrdir="/scratch/" Entering Link 1 = /opt/G09/g09d01/g09/l1.exe PID= 27333. 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 9-Nov-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=32000MB ----------------------------------------------------------- #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 9 09:02:47 2018, MaxMem= 4194304000 cpu: 0.5 (Enter /opt/G09/g09d01/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69605 -0.20176 0. O 2.21473 -1.30678 -0.00001 C 0.20377 -0.0636 -0.00002 C -0.57899 -1.22385 -0.00001 C -0.41985 1.18841 0. C -1.96518 -1.13376 0.00002 H -0.08462 -2.18978 0. C -1.80941 1.27714 -0.00002 H 0.17155 2.09836 0.00001 C -2.58195 0.11802 0. H -2.56727 -2.03672 0.00006 H -2.28808 2.25101 -0.00003 H -3.66526 0.18878 0.00001 C 2.53746 1.04874 0.00002 H 2.31592 1.65648 0.88261 H 3.59189 0.77403 0.00049 H 2.31666 1.65606 -0.88304 NAtoms= 17 NQM= 17 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 12 1 12 1 12 AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 0 0 0 0 0 0 1 0 1 0 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 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 6.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 IAtWgt= 1 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 0 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Nov 9 09:02:47 2018, MaxMem= 4194304000 cpu: 0.9 (Enter /opt/G09/g09d01/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696053 -0.201761 -0.000001 2 8 0 2.214729 -1.306775 -0.000014 3 6 0 0.203772 -0.063604 -0.000016 4 6 0 -0.578992 -1.223847 -0.000009 5 6 0 -0.419853 1.188412 0.000003 6 6 0 -1.965183 -1.133763 0.000018 7 1 0 -0.084615 -2.189784 -0.000002 8 6 0 -1.809413 1.277135 -0.000016 9 1 0 0.171554 2.098362 0.000011 10 6 0 -2.581945 0.118016 0.000001 11 1 0 -2.567273 -2.036721 0.000061 12 1 0 -2.288083 2.251013 -0.000034 13 1 0 -3.665263 0.188781 0.000007 14 6 0 2.537455 1.048742 0.000021 15 1 0 2.315919 1.656481 0.882607 16 1 0 3.591893 0.774026 0.000487 17 1 0 2.316665 1.656056 -0.883038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220689 0.000000 3 C 1.498663 2.364196 0.000000 4 C 2.494091 2.794952 1.399601 0.000000 5 C 2.531727 3.628633 1.398732 2.417503 0.000000 6 C 3.777999 4.183491 2.418596 1.389115 2.789362 7 H 2.668898 2.463065 2.145649 1.085100 3.394789 8 C 3.804658 4.782291 2.418780 2.787265 1.392390 9 H 2.759468 3.971086 2.162206 3.405935 1.085252 10 C 4.289933 5.003810 2.791631 2.410895 2.412548 11 H 4.641447 4.837392 3.401747 2.148028 3.874648 12 H 4.678615 5.738743 3.400999 3.872421 2.149280 13 H 5.375522 6.067206 3.877258 3.394199 3.395872 14 C 1.507221 2.377522 2.585225 3.857059 2.960604 15 H 2.148556 3.093565 2.863369 4.178015 2.912478 16 H 2.132222 2.495258 3.490127 4.624692 4.033091 17 H 2.148580 3.093298 2.863787 4.178326 2.913243 6 7 8 9 10 6 C 0.000000 7 H 2.156784 0.000000 8 C 2.415925 3.872267 0.000000 9 H 3.874568 4.295791 2.144445 0.000000 10 C 1.395473 3.400382 1.392969 3.391685 0.000000 11 H 1.085286 2.487372 3.399411 4.959847 2.154787 12 H 3.400143 4.957414 1.085156 2.464369 2.153144 13 H 2.153925 4.298676 2.151440 4.285751 1.085627 14 C 5.003706 4.166930 4.352864 2.588279 5.203317 15 H 5.185775 4.619017 4.235716 2.360622 5.209121 16 H 5.875436 4.722381 5.424687 3.667777 6.208593 17 H 5.186241 4.619132 4.236488 2.361549 5.209770 11 12 13 14 15 11 H 0.000000 12 H 4.296814 0.000000 13 H 2.481621 2.479804 0.000000 14 C 5.964757 4.973055 6.262048 0.000000 15 H 6.185806 4.725395 6.221548 1.094250 0.000000 16 H 6.770201 6.062640 7.280716 1.089637 1.784649 17 H 6.186220 4.726243 6.222228 1.094245 1.765645 16 17 16 H 0.000000 17 H 1.784601 0.000000 Stoichiometry C8H8O Framework group C1[X(C8H8O)] Deg. of freedom 45 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 -1.696053 -0.201761 0.000001 2 8 0 -2.214729 -1.306775 0.000014 3 6 0 -0.203772 -0.063604 0.000016 4 6 0 0.578992 -1.223847 0.000009 5 6 0 0.419853 1.188412 -0.000003 6 6 0 1.965183 -1.133763 -0.000018 7 1 0 0.084615 -2.189784 0.000002 8 6 0 1.809413 1.277135 0.000016 9 1 0 -0.171554 2.098362 -0.000011 10 6 0 2.581945 0.118016 -0.000001 11 1 0 2.567273 -2.036721 -0.000061 12 1 0 2.288083 2.251013 0.000034 13 1 0 3.665263 0.188781 -0.000007 14 6 0 -2.537455 1.048742 -0.000021 15 1 0 -2.315919 1.656481 -0.882607 16 1 0 -3.591893 0.774026 -0.000487 17 1 0 -2.316665 1.656056 0.883038 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6917804 1.2214058 0.9230339 Leave Link 202 at Fri Nov 9 09:02:47 2018, MaxMem= 4194304000 cpu: 0.1 (Enter /opt/G09/g09d01/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 2 1 3 4 5 6 8 10 14 7 Centers: 9 11 12 13 15 16 17 6-311++G** **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 263 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 396 primitive gaussians, 263 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6779553100 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= 17 NActive= 17 NUniq= 17 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= 17. 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 -1.696053 -0.201761 0.000001 2 O 2 2.2940 1.000 -2.214729 -1.306775 0.000014 3 C 3 1.8500 1.000 -0.203772 -0.063604 0.000016 4 C 4 1.8500 1.000 0.578992 -1.223847 0.000009 5 C 5 1.8500 1.000 0.419853 1.188412 -0.000003 6 C 6 1.8500 1.000 1.965183 -1.133763 -0.000018 7 H 7 1.2000 1.000 0.084615 -2.189784 0.000002 8 C 8 1.8500 1.000 1.809413 1.277135 0.000016 9 H 9 1.2000 1.000 -0.171554 2.098362 -0.000011 10 C 10 1.8500 1.000 2.581945 0.118016 -0.000001 11 H 11 1.2000 1.000 2.567273 -2.036721 -0.000061 12 H 12 1.2000 1.000 2.288083 2.251013 0.000034 13 H 13 1.2000 1.000 3.665263 0.188781 -0.000007 14 C 14 1.8500 1.000 -2.537455 1.048742 -0.000021 15 H 15 1.2000 1.000 -2.315919 1.656481 -0.882607 16 H 16 1.2000 1.000 -3.591893 0.774026 -0.000487 17 H 17 1.2000 1.000 -2.316665 1.656056 0.883038 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 17 GePol: Total number of spheres = 17 GePol: Number of exposed spheres = 17 (100.00%) GePol: Number of points = 1454 GePol: Average weight of points = 0.12 GePol: Minimum weight of points = 0.22D-08 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 60 GePol: Fraction of low-weight points (<1% of avg) = 4.13% GePol: Cavity surface area = 167.378 Ang**2 GePol: Cavity volume = 152.286 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0048738466 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 401.6730814634 Hartrees. Leave Link 301 at Fri Nov 9 09:02:47 2018, MaxMem= 4194304000 cpu: 1.4 (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= 254 RedAO= T EigKep= 3.37D-06 NBF= 254 NBsUse= 253 1.00D-06 EigRej= 8.66D-07 NBFU= 253 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. Leave Link 302 at Fri Nov 9 09:02:47 2018, MaxMem= 4194304000 cpu: 4.3 (Enter /opt/G09/g09d01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Nov 9 09:02:48 2018, MaxMem= 4194304000 cpu: 0.9 (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= -384.683057641848 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Nov 9 09:02:49 2018, MaxMem= 4194304000 cpu: 17.3 (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=533841218. IVT= 231173 IEndB= 231173 NGot= 4194304000 MDV= 3669662523 LenX= 3669662523 LenY= 3669592913 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: Inv3: Mode=1 IEnd= 6342348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1053. Iteration 1 A*A^-1 deviation from orthogonality is 6.16D-15 for 932 876. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-12 for 1018 1008. E= -384.604841725393 DIIS: error= 4.88D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -384.604841725393 IErMin= 1 ErrMin= 4.88D-02 ErrMax= 4.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-01 BMatP= 3.01D-01 IDIUse=3 WtCom= 5.12D-01 WtEn= 4.88D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.258 Goal= None Shift= 0.000 GapD= 0.258 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.00D-02 MaxDP=2.36D+00 OVMax= 1.54D-01 Cycle 2 Pass 1 IDiag 1: E= -384.725746894621 Delta-E= -0.120905169228 Rises=F Damp=T DIIS: error= 8.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -384.725746894621 IErMin= 2 ErrMin= 8.00D-03 ErrMax= 8.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 3.01D-01 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.00D-02 Coeff-Com: -0.104D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.956D-01 0.110D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.97D-03 MaxDP=4.95D-01 DE=-1.21D-01 OVMax= 9.98D-02 Cycle 3 Pass 1 IDiag 1: E= -384.832448282283 Delta-E= -0.106701387662 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -384.832448282283 IErMin= 2 ErrMin= 8.00D-03 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-02 BMatP= 2.43D-02 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: -0.115D+00 0.511D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.102D+00 0.453D+00 0.649D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.26D-03 MaxDP=1.97D-01 DE=-1.07D-01 OVMax= 4.62D-02 Cycle 4 Pass 1 IDiag 1: E= -384.840393481452 Delta-E= -0.007945199169 Rises=F Damp=F DIIS: error= 5.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -384.840393481452 IErMin= 4 ErrMin= 5.00D-03 ErrMax= 5.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 1.42D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.00D-02 Coeff-Com: -0.322D-01 0.904D-01 0.357D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: -0.306D-01 0.859D-01 0.349D+00 0.596D+00 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.47D-04 MaxDP=7.18D-02 DE=-7.95D-03 OVMax= 1.37D-02 Cycle 5 Pass 1 IDiag 1: E= -384.842856723871 Delta-E= -0.002463242419 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -384.842856723871 IErMin= 5 ErrMin= 5.31D-04 ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 3.23D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 Coeff-Com: -0.571D-02 0.105D-01 0.877D-01 0.188D+00 0.719D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.568D-02 0.105D-01 0.873D-01 0.187D+00 0.721D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=1.59D-02 DE=-2.46D-03 OVMax= 1.68D-03 Cycle 6 Pass 1 IDiag 1: E= -384.842881123223 Delta-E= -0.000024399352 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -384.842881123223 IErMin= 6 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.77D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.748D-04-0.166D-02 0.978D-02 0.274D-01 0.251D+00 0.714D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.747D-04-0.165D-02 0.977D-02 0.273D-01 0.250D+00 0.714D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=2.30D-03 DE=-2.44D-05 OVMax= 5.27D-04 Cycle 7 Pass 1 IDiag 1: E= -384.842883565538 Delta-E= -0.000002442315 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -384.842883565538 IErMin= 7 ErrMin= 3.48D-05 ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.946D-03-0.223D-02-0.884D-02-0.202D-01-0.302D-01 0.172D+00 Coeff-Com: 0.889D+00 Coeff: 0.946D-03-0.223D-02-0.884D-02-0.202D-01-0.302D-01 0.172D+00 Coeff: 0.889D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=9.57D-04 DE=-2.44D-06 OVMax= 3.02D-04 Cycle 8 Pass 1 IDiag 1: E= -384.842883895644 Delta-E= -0.000000330106 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -384.842883895644 IErMin= 8 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-03-0.912D-03-0.455D-02-0.115D-01-0.325D-01 0.176D-01 Coeff-Com: 0.400D+00 0.632D+00 Coeff: 0.431D-03-0.912D-03-0.455D-02-0.115D-01-0.325D-01 0.176D-01 Coeff: 0.400D+00 0.632D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=2.55D-04 DE=-3.30D-07 OVMax= 7.50D-05 Cycle 9 Pass 1 IDiag 1: E= -384.842883942614 Delta-E= -0.000000046969 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -384.842883942614 IErMin= 9 ErrMin= 3.80D-06 ErrMax= 3.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 4.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-04 0.107D-03 0.408D-03 0.250D-03-0.227D-02-0.222D-01 Coeff-Com: -0.347D-01 0.118D+00 0.940D+00 Coeff: -0.395D-04 0.107D-03 0.408D-03 0.250D-03-0.227D-02-0.222D-01 Coeff: -0.347D-01 0.118D+00 0.940D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=1.03D-04 DE=-4.70D-08 OVMax= 3.86D-05 Cycle 10 Pass 1 IDiag 1: E= -384.842883946669 Delta-E= -0.000000004055 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -384.842883946669 IErMin=10 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-04 0.102D-03 0.468D-03 0.826D-03 0.123D-02-0.970D-02 Coeff-Com: -0.383D-01-0.743D-02 0.373D+00 0.679D+00 Coeff: -0.431D-04 0.102D-03 0.468D-03 0.826D-03 0.123D-02-0.970D-02 Coeff: -0.383D-01-0.743D-02 0.373D+00 0.679D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=5.20D-05 DE=-4.06D-09 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -384.842883947147 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -384.842883947147 IErMin=11 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 4.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05 0.127D-04 0.801D-04 0.190D-03 0.659D-03 0.112D-03 Coeff-Com: -0.569D-02-0.240D-01-0.189D-01 0.213D+00 0.835D+00 Coeff: -0.576D-05 0.127D-04 0.801D-04 0.190D-03 0.659D-03 0.112D-03 Coeff: -0.569D-02-0.240D-01-0.189D-01 0.213D+00 0.835D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=9.53D-06 DE=-4.78D-10 OVMax= 4.38D-06 Cycle 12 Pass 1 IDiag 1: E= -384.842883947191 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -384.842883947191 IErMin=12 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-05-0.367D-05-0.760D-05-0.409D-05 0.105D-03 0.462D-03 Coeff-Com: 0.109D-02-0.608D-02-0.256D-01 0.146D-01 0.155D+00 0.860D+00 Coeff: 0.145D-05-0.367D-05-0.760D-05-0.409D-05 0.105D-03 0.462D-03 Coeff: 0.109D-02-0.608D-02-0.256D-01 0.146D-01 0.155D+00 0.860D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=3.23D-06 DE=-4.42D-11 OVMax= 9.84D-07 Cycle 13 Pass 1 IDiag 1: E= -384.842883947188 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -384.842883947191 IErMin=13 ErrMin= 5.55D-08 ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.250D-05-0.114D-04-0.234D-04-0.339D-04 0.119D-03 Coeff-Com: 0.121D-02 0.663D-03-0.673D-02-0.191D-01-0.604D-01 0.333D+00 Coeff-Com: 0.751D+00 Coeff: 0.111D-05-0.250D-05-0.114D-04-0.234D-04-0.339D-04 0.119D-03 Coeff: 0.121D-02 0.663D-03-0.673D-02-0.191D-01-0.604D-01 0.333D+00 Coeff: 0.751D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.59D-06 DE= 2.61D-12 OVMax= 5.51D-07 Cycle 14 Pass 1 IDiag 1: E= -384.842883947199 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -384.842883947199 IErMin=14 ErrMin= 1.86D-08 ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 3.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-07 0.127D-06-0.964D-06-0.240D-05-0.140D-04-0.431D-04 Coeff-Com: 0.563D-04 0.718D-03 0.172D-02-0.330D-02-0.291D-01-0.491D-01 Coeff-Com: 0.811D-01 0.998D+00 Coeff: -0.620D-07 0.127D-06-0.964D-06-0.240D-05-0.140D-04-0.431D-04 Coeff: 0.563D-04 0.718D-03 0.172D-02-0.330D-02-0.291D-01-0.491D-01 Coeff: 0.811D-01 0.998D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=3.79D-07 DE=-1.07D-11 OVMax= 1.95D-07 Error on total polarization charges = 0.03273 SCF Done: E(RM062X) = -384.842883947 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0042 KE= 3.832440495537D+02 PE=-1.698959390902D+03 EE= 5.291993759376D+02 SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.06 (included in total energy above) Leave Link 502 at Fri Nov 9 09:04:06 2018, MaxMem= 4194304000 cpu: 910.1 (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) (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) (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 -- -19.61651 -10.63537 -10.55636 -10.55467 -10.55236 Alpha occ. eigenvalues -- -10.55071 -10.54911 -10.54833 -10.53165 -1.16801 Alpha occ. eigenvalues -- -0.97137 -0.87382 -0.85160 -0.82373 -0.71611 Alpha occ. eigenvalues -- -0.69279 -0.63392 -0.59122 -0.54001 -0.53678 Alpha occ. eigenvalues -- -0.51597 -0.51490 -0.49427 -0.49166 -0.45148 Alpha occ. eigenvalues -- -0.44935 -0.42333 -0.42080 -0.40551 -0.32900 Alpha occ. eigenvalues -- -0.31786 -0.31538 Alpha virt. eigenvalues -- -0.02920 0.00138 0.01264 0.01387 0.01835 Alpha virt. eigenvalues -- 0.03216 0.03578 0.03811 0.05214 0.06564 Alpha virt. eigenvalues -- 0.06619 0.07008 0.07662 0.08694 0.08783 Alpha virt. eigenvalues -- 0.10560 0.11042 0.11746 0.11776 0.12247 Alpha virt. eigenvalues -- 0.13550 0.13833 0.14192 0.15017 0.15239 Alpha virt. eigenvalues -- 0.15535 0.15651 0.16040 0.16766 0.16821 Alpha virt. eigenvalues -- 0.17835 0.17866 0.18336 0.19707 0.20233 Alpha virt. eigenvalues -- 0.21918 0.22032 0.22069 0.23168 0.23588 Alpha virt. eigenvalues -- 0.24788 0.24849 0.25986 0.26537 0.27575 Alpha virt. eigenvalues -- 0.28781 0.30540 0.31177 0.31335 0.32259 Alpha virt. eigenvalues -- 0.32631 0.33307 0.33910 0.34881 0.36916 Alpha virt. eigenvalues -- 0.37765 0.38234 0.39325 0.41529 0.43599 Alpha virt. eigenvalues -- 0.44860 0.48958 0.51113 0.53281 0.54638 Alpha virt. eigenvalues -- 0.56918 0.57258 0.58006 0.59111 0.59582 Alpha virt. eigenvalues -- 0.60077 0.60761 0.62464 0.63018 0.64321 Alpha virt. eigenvalues -- 0.65606 0.68396 0.68716 0.69860 0.70088 Alpha virt. eigenvalues -- 0.72343 0.73133 0.74983 0.75682 0.77025 Alpha virt. eigenvalues -- 0.78322 0.79943 0.81035 0.85084 0.86712 Alpha virt. eigenvalues -- 0.88029 0.88871 0.90724 0.91995 0.94644 Alpha virt. eigenvalues -- 0.94787 0.96132 0.97140 1.00079 1.00432 Alpha virt. eigenvalues -- 1.03124 1.04969 1.07787 1.08396 1.11071 Alpha virt. eigenvalues -- 1.11572 1.13024 1.14424 1.18973 1.19844 Alpha virt. eigenvalues -- 1.24967 1.25225 1.31666 1.34135 1.36566 Alpha virt. eigenvalues -- 1.47249 1.48815 1.50299 1.52459 1.54760 Alpha virt. eigenvalues -- 1.55610 1.55978 1.57117 1.60612 1.61257 Alpha virt. eigenvalues -- 1.61430 1.62786 1.65776 1.68023 1.70203 Alpha virt. eigenvalues -- 1.71996 1.73638 1.75471 1.78293 1.78813 Alpha virt. eigenvalues -- 1.81002 1.82290 1.86246 1.87976 1.89785 Alpha virt. eigenvalues -- 1.94374 1.95739 1.95897 1.97564 1.98796 Alpha virt. eigenvalues -- 2.00890 2.02615 2.05504 2.07904 2.09030 Alpha virt. eigenvalues -- 2.10876 2.15165 2.18463 2.21504 2.25887 Alpha virt. eigenvalues -- 2.33232 2.37325 2.38405 2.46308 2.47763 Alpha virt. eigenvalues -- 2.51088 2.51553 2.52406 2.55472 2.59545 Alpha virt. eigenvalues -- 2.61524 2.64221 2.67484 2.70404 2.72804 Alpha virt. eigenvalues -- 2.73270 2.74647 2.75525 2.77674 2.77839 Alpha virt. eigenvalues -- 2.79398 2.83150 2.85610 2.89077 2.89653 Alpha virt. eigenvalues -- 2.92935 2.94683 2.96501 2.98459 3.01662 Alpha virt. eigenvalues -- 3.01956 3.09684 3.14043 3.17938 3.27032 Alpha virt. eigenvalues -- 3.31642 3.40981 3.41107 3.42956 3.53410 Alpha virt. eigenvalues -- 3.57202 3.57722 3.66437 3.68221 3.81181 Alpha virt. eigenvalues -- 3.83537 3.93030 4.04275 4.08083 4.18048 Alpha virt. eigenvalues -- 4.19707 4.24159 4.41925 4.86035 5.16690 Alpha virt. eigenvalues -- 5.34954 5.83553 23.68933 23.93031 24.03401 Alpha virt. eigenvalues -- 24.04192 24.06110 24.14626 24.17653 24.26348 Alpha virt. eigenvalues -- 50.11424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.743824 0.364514 -4.467238 -0.551630 0.111481 0.042077 2 O 0.364514 8.122613 -0.114521 0.137453 -0.177896 0.045726 3 C -4.467238 -0.114521 11.747545 -0.280940 -0.347587 -0.771634 4 C -0.551630 0.137453 -0.280940 10.177255 -3.913659 -0.626840 5 C 0.111481 -0.177896 -0.347587 -3.913659 10.953975 1.105733 6 C 0.042077 0.045726 -0.771634 -0.626840 1.105733 6.559278 7 H -0.060154 -0.005865 0.071694 0.401380 0.019341 -0.093190 8 C 0.177578 -0.037719 -1.047599 0.798987 -0.214180 -0.458228 9 H 0.012046 -0.001612 -0.055845 -0.018011 0.450561 0.033786 10 C 0.377424 -0.004670 -0.172247 -0.276601 -0.689667 0.195575 11 H -0.006803 0.001958 0.009202 -0.082145 0.024751 0.427128 12 H -0.019359 0.000020 0.027655 0.017013 -0.052684 0.004179 13 H 0.001256 -0.000009 0.023605 0.004792 -0.035889 -0.063649 14 C -1.597312 -0.029618 0.320974 -0.326299 -0.123079 0.110803 15 H 0.038051 0.002926 0.026194 0.021464 -0.041913 -0.004787 16 H 0.033300 -0.009921 -0.085853 0.000222 0.019211 0.008745 17 H 0.037910 0.002909 0.026485 0.021582 -0.042197 -0.004786 7 8 9 10 11 12 1 C -0.060154 0.177578 0.012046 0.377424 -0.006803 -0.019359 2 O -0.005865 -0.037719 -0.001612 -0.004670 0.001958 0.000020 3 C 0.071694 -1.047599 -0.055845 -0.172247 0.009202 0.027655 4 C 0.401380 0.798987 -0.018011 -0.276601 -0.082145 0.017013 5 C 0.019341 -0.214180 0.450561 -0.689667 0.024751 -0.052684 6 C -0.093190 -0.458228 0.033786 0.195575 0.427128 0.004179 7 H 0.429561 0.011238 -0.001497 -0.004555 -0.007064 0.000570 8 C 0.011238 6.816708 -0.081068 0.669408 -0.000330 0.392246 9 H -0.001497 -0.081068 0.453575 -0.010145 0.000733 -0.008065 10 C -0.004555 0.669408 -0.010145 5.894478 -0.047397 -0.043200 11 H -0.007064 -0.000330 0.000733 -0.047397 0.429404 0.000881 12 H 0.000570 0.392246 -0.008065 -0.043200 0.000881 0.428753 13 H 0.000770 -0.046287 0.000660 0.458814 -0.008310 -0.008556 14 C -0.002284 -0.407044 0.016916 -0.121113 0.006297 0.002167 15 H 0.000478 0.001106 -0.007902 0.001661 -0.000175 0.000422 16 H -0.000946 -0.010279 0.004625 -0.001164 0.000087 -0.000189 17 H 0.000476 0.001087 -0.007935 0.001656 -0.000175 0.000425 13 14 15 16 17 1 C 0.001256 -1.597312 0.038051 0.033300 0.037910 2 O -0.000009 -0.029618 0.002926 -0.009921 0.002909 3 C 0.023605 0.320974 0.026194 -0.085853 0.026485 4 C 0.004792 -0.326299 0.021464 0.000222 0.021582 5 C -0.035889 -0.123079 -0.041913 0.019211 -0.042197 6 C -0.063649 0.110803 -0.004787 0.008745 -0.004786 7 H 0.000770 -0.002284 0.000478 -0.000946 0.000476 8 C -0.046287 -0.407044 0.001106 -0.010279 0.001087 9 H 0.000660 0.016916 -0.007902 0.004625 -0.007935 10 C 0.458814 -0.121113 0.001661 -0.001164 0.001656 11 H -0.008310 0.006297 -0.000175 0.000087 -0.000175 12 H -0.008556 0.002167 0.000422 -0.000189 0.000425 13 H 0.437784 -0.002052 -0.000005 -0.000056 -0.000005 14 C -0.002052 7.638489 0.329386 0.387711 0.329562 15 H -0.000005 0.329386 0.510350 -0.014602 -0.059221 16 H -0.000056 0.387711 -0.014602 0.452166 -0.014543 17 H -0.000005 0.329562 -0.059221 -0.014543 0.510096 Mulliken charges: 1 1 C -0.236964 2 O -0.296288 3 C 1.090109 4 C 0.495974 5 C -1.046303 6 C -0.509916 7 H 0.240049 8 C -0.565621 9 H 0.219178 10 C -0.228258 11 H 0.251958 12 H 0.257723 13 H 0.237137 14 C -0.533505 15 H 0.196567 16 H 0.231486 17 H 0.196674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.236964 2 O -0.296288 3 C 1.090109 4 C 0.736023 5 C -0.827125 6 C -0.257958 8 C -0.307898 10 C 0.008879 14 C 0.091222 Electronic spatial extent (au): = 1230.4041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3560 Y= 3.4156 Z= 0.0000 Tot= 4.1493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5956 YY= -50.0000 ZZ= -56.4174 XY= -8.1810 XZ= -0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7421 YY= 2.3376 ZZ= -4.0797 XY= -8.1810 XZ= -0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1913 YYY= 5.2095 ZZZ= 0.0012 XYY= 11.6968 XXY= 18.2469 XXZ= 0.0000 XZZ= -10.1527 YZZ= -0.1115 YYZ= -0.0002 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1089.4660 YYYY= -403.5765 ZZZZ= -70.5044 XXXY= -39.0221 XXXZ= 0.0021 YYYX= -9.4569 YYYZ= 0.0002 ZZZX= -0.0037 ZZZY= 0.0019 XXYY= -266.2480 XXZZ= -218.4397 YYZZ= -88.5081 XXYZ= 0.0053 YYXZ= -0.0020 ZZXY= -0.4422 N-N= 4.016730814634D+02 E-N=-1.698959390936D+03 KE= 3.832440495537D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Nov 9 09:04:06 2018, MaxMem= 4194304000 cpu: 2.9 (Enter /opt/G09/g09d01/g09/l9999.exe) 1\1\GINC-TEKLA2089\SP\RM062X\Gen\C8H8O1\MORTUNO\09-Nov-2018\0\\#p gen scrf=(solvent=thf,smd) integral=grid=ultrafine m062x\\Title Card Requi red\\0,1\C,0,1.696053,-0.201761,-0.000001\O,0,2.214729,-1.306775,-0.00 0014\C,0,0.203772,-0.063604,-0.000016\C,0,-0.578992,-1.223847,-0.00000 9\C,0,-0.419853,1.188412,0.000003\C,0,-1.965183,-1.133763,0.000018\H,0 ,-0.084615,-2.189784,-0.000002\C,0,-1.809413,1.277135,-0.000016\H,0,0. 171554,2.098362,0.000011\C,0,-2.581945,0.118016,0.000001\H,0,-2.567273 ,-2.036721,0.000061\H,0,-2.288083,2.251013,-0.000034\H,0,-3.665263,0.1 88781,0.000007\C,0,2.537455,1.048742,0.000021\H,0,2.315919,1.656481,0. 882607\H,0,3.591893,0.774026,0.000487\H,0,2.316665,1.656056,-0.883038\ \Version=EM64L-G09RevD.01\State=1-A\HF=-384.8428839\RMSD=5.540e-09\Dip ole=-0.9269077,1.3438091,-0.0000066\Quadrupole=1.2952149,1.7379747,-3. 0331897,6.0824097,-0.000267,-0.000284\PG=C01 [X(C8H8O1)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 15 minutes 39.1 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 9 09:04:06 2018.