Entering Gaussian System, Link 0=/opt/gaussian/g09d/g09/g09 Initial command: /opt/gaussian/g09d/g09/l1.exe "/home/andy/scratch/Gau-2354.inp" -scrdir="/home/andy/scratch/" Entering Link 1 = /opt/gaussian/g09d/g09/l1.exe PID= 2356. 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: AM64L-G09RevD.01 24-Apr-2013 3-Jun-2016 ****************************************** %nprocshared=3 Will use up to 3 processors via shared memory. %Mem=800000000 %Chk=water_efg.chk ---------------------------------------------------------------------- #P rPBE1PBE/GEN 5D 7F SCRF=(PCM,Solvent=water) NoSymm Punch=(MO) Pop=( ) prop=efg ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=7,8=11,11=2,16=1,25=1,30=1,70=2201,72=1,74=-13,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,14=1,28=1/1,2; 99/5=1,9=1,10=32/99; Leave Link 1 at Fri Jun 3 11:23:01 2016, MaxMem= 800000000 cpu: 0.2 (Enter /opt/gaussian/g09d/g09/l101.exe) --------- water_efg --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.04177 0. H 0.75899 0.63152 0. H -0.75899 0.63152 0. NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Jun 3 11:23:01 2016, MaxMem= 800000000 cpu: 0.4 (Enter /opt/gaussian/g09d/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.041767 0.000000 2 1 0 0.758986 0.631523 0.000000 3 1 0 -0.758986 0.631523 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961183 0.000000 3 H 0.961183 1.517972 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 811.7134172 435.2457378 283.3250823 Leave Link 202 at Fri Jun 3 11:23:01 2016, MaxMem= 800000000 cpu: 0.0 (Enter /opt/gaussian/g09d/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 6 1.00 Exponent= 2.7032382631D+04 Coefficients= 2.1726000000D-04 Exponent= 4.0523871392D+03 Coefficients= 1.6838700000D-03 Exponent= 9.2232722710D+02 Coefficients= 8.7395600000D-03 Exponent= 2.6124070989D+02 Coefficients= 3.5239970000D-02 Exponent= 8.5354641350D+01 Coefficients= 1.1153519000D-01 Exponent= 3.1035035240D+01 Coefficients= 2.5588954000D-01 S 2 1.00 Exponent= 1.2260860730D+01 Coefficients= 3.9768731000D-01 Exponent= 4.9987076000D+00 Coefficients= 2.4627849000D-01 S 1 1.00 Exponent= 1.1703108200D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.6474741000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8504536000D-01 Coefficients= 1.0000000000D+00 P 4 1.00 Exponent= 6.3274954800D+01 Coefficients= 6.0685100000D-03 Exponent= 1.4627049380D+01 Coefficients= 4.1912580000D-02 Exponent= 4.4501223500D+00 Coefficients= 1.6153841000D-01 Exponent= 1.5275799600D+00 Coefficients= 3.5706951000D-01 P 1 1.00 Exponent= 5.2935118000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.7478421000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.3140000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 6.4500000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.4280000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 2 3 S 3 1.00 Exponent= 3.4061341000D+01 Coefficients= 6.0252000000D-03 Exponent= 5.1235746000D+00 Coefficients= 4.5021090000D-02 Exponent= 1.1646626000D+00 Coefficients= 2.0189726000D-01 S 1 1.00 Exponent= 3.2723041000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0307241000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 8.0000000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 43 basis functions, 67 primitive gaussians, 48 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1573773481 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.041767 0.000000 2 H 2 1.4430 1.100 0.758986 0.631523 0.000000 3 H 3 1.4430 1.100 -0.758986 0.631523 0.000000 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 3 GePol: Total number of spheres = 3 GePol: Number of exposed spheres = 3 (100.00%) GePol: Number of points = 392 GePol: Average weight of points = 0.14 GePol: Minimum weight of points = 0.33D-05 GePol: Maximum weight of points = 0.20212 GePol: Number of points with low weight = 12 GePol: Fraction of low-weight points (<1% of avg) = 3.06% GePol: Cavity surface area = 55.555 Ang**2 GePol: Cavity volume = 37.406 Ang**3 Leave Link 301 at Fri Jun 3 11:23:01 2016, MaxMem= 800000000 cpu: 0.3 (Enter /opt/gaussian/g09d/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= 43 RedAO= T EigKep= 8.44D-03 NBF= 43 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 43 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 48 48 48 48 48 MxSgAt= 3 MxSgA2= 3. Leave Link 302 at Fri Jun 3 11:23:02 2016, MaxMem= 800000000 cpu: 0.6 (Enter /opt/gaussian/g09d/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 3 11:23:02 2016, MaxMem= 800000000 cpu: 0.1 (Enter /opt/gaussian/g09d/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -76.4232524608388 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Jun 3 11:23:02 2016, MaxMem= 800000000 cpu: 0.6 (Enter /opt/gaussian/g09d/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4603843. IVT= 26044 IEndB= 26044 NGot= 800000000 MDV= 799526026 LenX= 799526026 LenY= 799523281 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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: Inv3: Mode=1 IEnd= 460992. Iteration 1 A*A^-1 deviation from unit magnitude is 1.33D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 9.80D-16 for 229 57. Iteration 1 A^-1*A deviation from unit magnitude is 1.33D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 6.28D-16 for 246 182. E= -76.3133334420118 DIIS: error= 6.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -76.3133334420118 IErMin= 1 ErrMin= 6.49D-02 ErrMax= 6.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01 IDIUse=3 WtCom= 3.51D-01 WtEn= 6.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.237 Goal= None Shift= 0.000 GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.47D-03 MaxDP=1.28D-01 OVMax= 1.74D-01 Cycle 2 Pass 1 IDiag 1: E= -76.3368034163628 Delta-E= -0.023469974351 Rises=F Damp=T DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.3368034163628 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-03 BMatP= 1.08D-01 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: 0.179D+00 0.821D+00 Coeff-En: 0.312D+00 0.688D+00 Coeff: 0.200D+00 0.800D+00 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=1.87D-02 DE=-2.35D-02 OVMax= 1.02D-01 Cycle 3 Pass 1 IDiag 1: E= -76.3847510100973 Delta-E= -0.047947593734 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.3847510100973 IErMin= 3 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-05 BMatP= 6.89D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.169D-01-0.113D-01 0.994D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.167D-01-0.112D-01 0.994D+00 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=9.93D-04 DE=-4.79D-02 OVMax= 1.32D-03 Cycle 4 Pass 1 IDiag 1: E= -76.3847789939792 Delta-E= -0.000027983882 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.3847789939792 IErMin= 4 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-06 BMatP= 5.25D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.470D-02-0.994D-02 0.228D+00 0.777D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.468D-02-0.992D-02 0.227D+00 0.778D+00 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.71D-04 DE=-2.80D-05 OVMax= 2.93D-04 Cycle 5 Pass 1 IDiag 1: E= -76.3847804364108 Delta-E= -0.000001442432 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.3847804364108 IErMin= 5 ErrMin= 5.53D-05 ErrMax= 5.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-08 BMatP= 2.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-03-0.936D-03-0.133D-02 0.261D-01 0.976D+00 Coeff: 0.630D-03-0.936D-03-0.133D-02 0.261D-01 0.976D+00 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=4.37D-05 DE=-1.44D-06 OVMax= 6.42D-05 Cycle 6 Pass 1 IDiag 1: E= -76.3847804858361 Delta-E= -0.000000049425 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.3847804858361 IErMin= 6 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-11 BMatP= 7.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.129D-04-0.188D-03-0.173D-02 0.721D-02 0.995D+00 Coeff: -0.223D-04 0.129D-04-0.188D-03-0.173D-02 0.721D-02 0.995D+00 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=1.18D-06 DE=-4.94D-08 OVMax= 2.58D-06 Cycle 7 Pass 1 IDiag 1: E= -76.3847804858780 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 4.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.3847804858780 IErMin= 7 ErrMin= 4.01D-08 ErrMax= 4.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 5.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-06 0.113D-05-0.119D-04-0.415D-04-0.191D-02-0.465D-01 Coeff-Com: 0.105D+01 Coeff: -0.612D-06 0.113D-05-0.119D-04-0.415D-04-0.191D-02-0.465D-01 Coeff: 0.105D+01 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=7.27D-08 DE=-4.18D-11 OVMax= 1.21D-07 Error on total polarization charges = 0.00390 SCF Done: E(RPBE1PBE) = -76.3847804859 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0038 KE= 7.609653398190D+01 PE=-1.991593468515D+02 EE= 3.752065503566D+01 Leave Link 502 at Fri Jun 3 11:23:04 2016, MaxMem= 800000000 cpu: 5.2 (Enter /opt/gaussian/g09d/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20405 -1.03967 -0.54471 -0.40951 -0.33205 Alpha virt. eigenvalues -- 0.04399 0.12309 0.36845 0.41709 0.43456 Alpha virt. eigenvalues -- 0.45251 0.59056 0.61485 1.16869 1.19837 Alpha virt. eigenvalues -- 1.29999 1.53975 1.64890 1.77419 2.00412 Alpha virt. eigenvalues -- 2.07182 2.11308 2.30500 2.38655 2.60793 Alpha virt. eigenvalues -- 2.63422 2.63742 2.79109 3.66655 3.94712 Alpha virt. eigenvalues -- 5.10831 5.21377 5.38961 5.41756 5.47049 Alpha virt. eigenvalues -- 6.06090 6.23810 6.32761 6.38851 6.44500 Alpha virt. eigenvalues -- 6.91809 7.01645 43.34607 Condensed to atoms (all electrons): 1 2 3 1 O 8.087117 0.310088 0.310088 2 H 0.310088 0.357890 -0.021623 3 H 0.310088 -0.021623 0.357890 Mulliken charges: 1 1 O -0.707292 2 H 0.353646 3 H 0.353646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.8684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.3229 Z= 0.0000 Tot= 2.3229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2216 YY= -5.4924 ZZ= -7.5777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5423 YY= 0.2715 ZZ= -1.8138 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.1350 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.8476 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7550 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8754 YYYY= -6.9202 ZZZZ= -6.5070 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4165 XXZZ= -2.3624 YYZZ= -2.3687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157377348055D+00 E-N=-1.991593468665D+02 KE= 7.609653398190D+01 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 3 11:23:04 2016, MaxMem= 800000000 cpu: 0.5 (Enter /opt/gaussian/g09d/g09/l602.exe) ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 0.000000 0.041767 0.000000 Atomic Center 2 is at 0.758986 0.631523 0.000000 Atomic Center 3 is at -0.758986 0.631523 0.000000 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -22.357450 0.000000 -0.058734 0.000000 2 Atom -0.992498 0.016851 0.001280 0.000000 3 Atom -0.992498 -0.016851 0.001280 0.000000 ----------------------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XX YY ZZ ----------------------------------------------------- 1 Atom -1263.888935 -1262.531287 -1260.644108 2 Atom -1.953816 -1.750120 -1.438902 3 Atom -1.953816 -1.750120 -1.438902 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XY XZ YZ ----------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom -0.335732 0.000000 0.000000 3 Atom 0.335732 0.000000 0.000000 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ---- Eigenvalues ---- ----------------------------------------------------- 1 Atom -1263.888935 -1262.531287 -1260.644108 2 Atom -2.202809 -1.501127 -1.438902 3 Atom -2.202809 -1.501127 -1.438902 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) 3XX-RR 3YY-RR 3ZZ-RR ----------------------------------------------------- 1 Atom -1.534158 -0.176510 1.710668 2 Atom -0.239537 -0.035840 0.275377 3 Atom -0.239537 -0.035840 0.275377 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) ---- Eigenvalues ---- ----------------------------------------------------- 1 Atom -1.534158 -0.176510 1.710668 2 Atom -0.488529 0.213152 0.275377 3 Atom -0.488529 0.213152 0.275377 ----------------------------------------------------- Leave Link 602 at Fri Jun 3 11:23:04 2016, MaxMem= 800000000 cpu: 0.3 (Enter /opt/gaussian/g09d/g09/l9999.exe) 1\1\GINC-LITHIUM\SP\RPBE1PBE\Gen\H2O1\ANDY\03-Jun-2016\0\\#P rPBE1PBE/ GEN 5D 7F SCRF=(PCM,Solvent=water) NoSymm Punch=(MO) Pop=() prop=efg\\ water_efg\\0,1\O,0,0.,0.041767,0.\H,0,0.758986,0.631523,0.\H,0,-0.7589 86,0.631523,0.\\Version=AM64L-G09RevD.01\HF=-76.3847805\RMSD=5.759e-09 \Dipole=0.,0.9138859,0.\Quadrupole=1.1466708,0.201836,-1.3485069,0.,0. ,0.\PG=C02V [C2(O1),SGV(H2)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 3 11:23:04 2016. -----ECCE Log Information----- Starting Job: Fri Jun 3 11:23:01 AEST 2016 Using g03 path: /opt/gaussian/g09d/g09/g09 Using /home/andy/scratch as GAUSS_SCRDIR gaussian-03 exit status = 0 Final exit status = 0 Completed Job: Fri Jun 3 11:23:04 AEST 2016