Entering Gaussian System, Link 0=g09 Input=LiF.inp Output=LiF.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963. 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: ES64L-G09RevD.01 24-Apr-2013 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li F 1 LiF Variables: LiF 1.5636 NAtoms= 2 NQM= 2 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 IAtWgt= 7 19 AtmWgt= 7.0160045 18.9984033 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.6288670 AtZNuc= 3.0000000 9.0000000 Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.563596 --------------------------------------------------------------------- Stoichiometry FLi Framework group C*V[C*(LiF)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 3 0 0.000000 0.000000 -1.172697 2 9 0 0.000000 0.000000 0.390899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 5 primitive shells out of 44 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 0.1469000000D+04 0.7665304626D-03 0.2205000000D+03 0.5896079782D-02 0.5026000000D+02 0.2969223791D-01 0.1424000000D+02 0.1092653906D+00 0.4581000000D+01 0.2830626900D+00 0.1580000000D+01 0.4538602439D+00 0.5640000000D+00 0.2765436939D+00 Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 0.5026000000D+02 -0.7695385461D-04 0.1424000000D+02 -0.1087444359D-02 0.4581000000D+01 -0.8649382003D-02 0.1580000000D+01 -0.4703338032D-01 0.5640000000D+00 -0.1754143293D+00 0.7345000000D-01 0.1083711467D+01 Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 0.2805000000D-01 0.1000000000D+01 Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.216075670803 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.216075670803 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.216075670803 0.1239000000D+00 0.1000000000D+01 Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 0.738691890268 0.1471000000D+05 0.7229535153D-03 0.2207000000D+04 0.5569055564D-02 0.5028000000D+03 0.2834429748D-01 0.1426000000D+03 0.1067956983D+00 0.4647000000D+02 0.2878097307D+00 0.1670000000D+02 0.4517054881D+00 0.6356000000D+01 0.2668829077D+00 Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 0.738691890268 0.1471000000D+05 0.9329717475D-05 0.5028000000D+03 0.3153039638D-03 0.1426000000D+03 -0.3125687006D-02 0.4647000000D+02 -0.1184270573D-01 0.1670000000D+02 -0.1257376908D+00 0.6356000000D+01 -0.9650219096D-01 0.1316000000D+01 0.1094036315D+01 Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 0.738691890268 0.3897000000D+00 0.1000000000D+01 Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 0.738691890268 0.2267000000D+02 0.6483402149D-01 0.4977000000D+01 0.3405353598D+00 0.1347000000D+01 0.7346464068D+00 Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.738691890268 0.3471000000D+00 0.1000000000D+01 Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 0.738691890268 0.1640000000D+01 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 28 basis functions, 65 primitive gaussians, 30 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 9.1377746107 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 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 Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/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= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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= -106.975901729187 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) The electronic state of the initial guess is 1-SG. Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941515. IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 LenX= 33485505 LenY= 33484164 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -106.869585580642 DIIS: error= 5.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -106.869585580642 IErMin= 1 ErrMin= 5.71D-02 ErrMax= 5.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 IDIUse=3 WtCom= 4.29D-01 WtEn= 5.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.314 Goal= None Shift= 0.000 GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.06D-02 MaxDP=1.18D-01 OVMax= 1.30D-01 Cycle 2 Pass 1 IDiag 1: E= -106.909870661279 Delta-E= -0.040285080637 Rises=F Damp=T DIIS: error= 1.79D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -106.909870661279 IErMin= 2 ErrMin= 1.79D-02 ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-03 BMatP= 1.23D-01 IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01 Coeff-Com: -0.202D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.166D+00 0.117D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=1.49D-03 MaxDP=1.38D-02 DE=-4.03D-02 OVMax= 5.30D-02 Cycle 3 Pass 1 IDiag 1: E= -106.945070430466 Delta-E= -0.035199769187 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -106.945070430466 IErMin= 3 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-05 BMatP= 9.53D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: -0.445D-02-0.487D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.440D-02-0.482D-01 0.105D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=1.84D-03 DE=-3.52D-02 OVMax= 2.18D-03 Cycle 4 Pass 1 IDiag 1: E= -106.945120018242 Delta-E= -0.000049587776 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -106.945120018242 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 5.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: 0.608D-02-0.496D-03-0.262D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.606D-02-0.495D-03-0.261D+00 0.126D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=5.62D-05 MaxDP=4.92D-04 DE=-4.96D-05 OVMax= 9.95D-04 Cycle 5 Pass 1 IDiag 1: E= -106.945122836133 Delta-E= -0.000002817892 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -106.945122836133 IErMin= 5 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 Coeff: -0.116D-02 0.483D-03 0.463D-01-0.324D+00 0.128D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.00D-04 DE=-2.82D-06 OVMax= 2.63D-04 Cycle 6 Pass 1 IDiag 1: E= -106.945122945822 Delta-E= -0.000000109689 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -106.945122945822 IErMin= 6 ErrMin= 6.61D-06 ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-10 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 Coeff: -0.631D-04-0.214D-04 0.375D-02-0.821D-02-0.147D+00 0.115D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=2.16D-05 DE=-1.10D-07 OVMax= 4.86D-05 Cycle 7 Pass 1 IDiag 1: E= -106.945122948788 Delta-E= -0.000000002966 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -106.945122948788 IErMin= 7 ErrMin= 7.83D-07 ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 Coeff-Com: 0.119D+01 Coeff: 0.364D-04 0.566D-05-0.188D-02 0.953D-02-0.669D-02-0.190D+00 Coeff: 0.119D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.99D-07 MaxDP=3.00D-06 DE=-2.97D-09 OVMax= 6.61D-06 Cycle 8 Pass 1 IDiag 1: E= -106.945122948843 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -106.945122948843 IErMin= 8 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 Coeff-Com: -0.468D+00 0.140D+01 Coeff: -0.129D-04 0.262D-06 0.589D-03-0.299D-02 0.193D-02 0.655D-01 Coeff: -0.468D+00 0.140D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=5.62D-08 MaxDP=5.86D-07 DE=-5.44D-11 OVMax= 1.18D-06 Cycle 9 Pass 1 IDiag 1: E= -106.945122948845 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -106.945122948845 IErMin= 9 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 Coeff-Com: 0.492D-01-0.387D+00 0.134D+01 Coeff: 0.148D-05-0.581D-06-0.465D-04 0.227D-03-0.120D-03-0.464D-02 Coeff: 0.492D-01-0.387D+00 0.134D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.87D-07 DE=-2.00D-12 OVMax= 2.59D-07 Cycle 10 Pass 1 IDiag 1: E= -106.945122948845 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.81D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -106.945122948845 IErMin=10 ErrMin= 1.81D-09 ErrMax= 1.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-16 BMatP= 2.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 Coeff-Com: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 Coeff: -0.563D-07 0.549D-07-0.293D-06 0.265D-05-0.803D-05-0.111D-03 Coeff: -0.210D-02 0.483D-01-0.239D+00 0.119D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.57D-09 MaxDP=1.62D-08 DE=-2.98D-13 OVMax= 1.71D-08 SCF Done: E(ROHF) = -106.945122949 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.73D-04 Largest core mixing into a valence orbital is 2.30D-04 Largest valence mixing into a core orbital is 5.73D-04 Largest core mixing into a valence orbital is 2.30D-04 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0 NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 Singles contribution to E2= -0.1282984538D-17 Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33372022 LASXX= 7805 LTotXX= 7805 LenRXX= 7805 LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360 NonZer= 52728 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 777061 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 4 LenV= 33372022 LASXX= 7805 LTotXX= 7805 LenRXX= 48360 LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635 NonZer= 52728 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 775891 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6465460842D-02 E2= -0.2855554908D-01 alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00 beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01 ANorm= 0.1022801450D+01 E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03 Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=905695. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= -0.43950007D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05. RLE energy= -0.2065146316 E3= 0.47225706D-02 EROMP3= -0.10714724206D+03 E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20651411 E(Corr)= -107.15163706 NORM(A)= 0.10227188D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05. RLE energy= -0.2058292377 DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03 NORM(A)= 0.10223724D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05. RLE energy= -0.2064033822 DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04 NORM(A)= 0.10226940D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05. RLE energy= 0.5769039504 DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04 NORM(A)= 0.46425851D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05. RLE energy= -0.2072641348 DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01 NORM(A)= 0.10232297D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05. RLE energy= -0.2079155583 DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01 NORM(A)= 0.10250661D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05. RLE energy= -0.2077416999 DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03 NORM(A)= 0.10251518D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05. RLE energy= -0.2074531938 DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04 NORM(A)= 0.10253684D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05. RLE energy= -0.2072830085 DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04 NORM(A)= 0.10255634D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05. RLE energy= -0.2070982568 DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04 NORM(A)= 0.10258157D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05. RLE energy= -0.2070978021 DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04 NORM(A)= 0.10258206D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05. RLE energy= -0.2070978690 DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07 NORM(A)= 0.10258227D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05. RLE energy= -0.2070981562 DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07 NORM(A)= 0.10258228D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05. RLE energy= -0.2070983980 DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08 NORM(A)= 0.10258224D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05. RLE energy= -0.2070984428 DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07 NORM(A)= 0.10258221D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05. RLE energy= -0.2070984225 DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09 NORM(A)= 0.10258221D+01 CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05 Largest amplitude= 4.25D-02 Time for triples= 3.90 seconds. T4(CCSD)= -0.36128107D-02 T5(CCSD)= 0.90866852D-03 CCSD(T)= -0.10715492553D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) The electronic state is 1-SG. Alpha occ. eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 Alpha occ. eigenvalues -- -0.46444 Alpha virt. eigenvalues -- -0.00249 0.04971 0.04971 0.08732 0.15564 Alpha virt. eigenvalues -- 0.19219 0.19219 0.29706 0.36554 0.36554 Alpha virt. eigenvalues -- 0.43840 0.43840 0.54092 1.67281 1.79451 Alpha virt. eigenvalues -- 1.79451 2.61121 4.13516 4.15946 4.15946 Alpha virt. eigenvalues -- 4.16190 4.16190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -26.11339 -2.44480 -1.37278 -0.48905 -0.46444 1 1 Li 1S 0.00018 0.99729 -0.07171 0.11227 0.00000 2 2S 0.00114 0.01000 0.03112 -0.09792 0.00000 3 3S -0.00031 -0.00427 0.00077 0.06022 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.13169 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00127 -0.00758 0.04112 -0.07601 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00882 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -0.00031 0.00341 -0.00482 0.05975 0.00000 10 6D 0 0.00069 -0.00131 0.01209 0.02652 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06648 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.99711 -0.00594 -0.23055 -0.01484 0.00000 16 2S 0.01485 0.01128 0.48318 0.04602 0.00000 17 3S -0.00404 0.01381 0.56437 0.03397 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.62720 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00038 -0.01012 -0.02386 0.63289 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.46222 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00045 -0.00328 -0.02666 0.49894 0.00000 24 6D 0 0.00003 0.00107 0.00371 -0.00939 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00815 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O V V V V Eigenvalues -- -0.46444 -0.00249 0.04971 0.04971 0.08732 1 1 Li 1S 0.00000 -0.13091 0.00000 0.00000 -0.09223 2 2S 0.00000 -0.05440 0.00000 0.00000 0.01936 3 3S 0.00000 0.88774 0.00000 0.00000 0.45503 4 4PX 0.00000 0.00000 -0.02572 0.00000 0.00000 5 4PY 0.13169 0.00000 0.00000 -0.02572 0.00000 6 4PZ 0.00000 -0.19383 0.00000 0.00000 -0.43058 7 5PX 0.00000 0.00000 1.00988 0.00000 0.00000 8 5PY -0.00882 0.00000 0.00000 1.00988 0.00000 9 5PZ 0.00000 -0.41549 0.00000 0.00000 1.07944 10 6D 0 0.00000 0.03108 0.00000 0.00000 -0.14983 11 6D+1 0.00000 0.00000 -0.10167 0.00000 0.00000 12 6D-1 0.06648 0.00000 0.00000 -0.10167 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00590 0.00000 0.00000 0.01854 16 2S 0.00000 -0.01128 0.00000 0.00000 -0.05984 17 3S 0.00000 -0.02899 0.00000 0.00000 -0.01237 18 4PX 0.00000 0.00000 -0.07113 0.00000 0.00000 19 4PY 0.62720 0.00000 0.00000 -0.07113 0.00000 20 4PZ 0.00000 0.02029 0.00000 0.00000 -0.01272 21 5PX 0.00000 0.00000 -0.05412 0.00000 0.00000 22 5PY 0.46222 0.00000 0.00000 -0.05412 0.00000 23 5PZ 0.00000 0.02550 0.00000 0.00000 -0.08638 24 6D 0 0.00000 -0.00075 0.00000 0.00000 0.00012 25 6D+1 0.00000 0.00000 0.00012 0.00000 0.00000 26 6D-1 -0.00815 0.00000 0.00000 0.00012 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.15564 0.19219 0.19219 0.29706 0.36554 1 1 Li 1S 0.03207 0.00000 0.00000 0.02991 0.00000 2 2S 1.60901 0.00000 0.00000 1.10077 0.00000 3 3S -1.53571 0.00000 0.00000 -0.78235 0.00000 4 4PX 0.00000 1.23746 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 1.23746 0.00000 0.00000 6 4PZ -0.66650 0.00000 0.00000 0.77023 0.00000 7 5PX 0.00000 -0.78386 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.78386 0.00000 0.00000 9 5PZ 0.30231 0.00000 0.00000 -0.48644 0.00000 10 6D 0 0.16983 0.00000 0.00000 -0.62843 0.00000 11 6D+1 0.00000 -0.26872 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.26872 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.99976 15 2 F 1S -0.00797 0.00000 0.00000 0.02610 0.00000 16 2S 0.02115 0.00000 0.00000 -0.06357 0.00000 17 3S 0.00203 0.00000 0.00000 -0.07772 0.00000 18 4PX 0.00000 -0.09795 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.09795 0.00000 0.00000 20 4PZ 0.02033 0.00000 0.00000 0.14424 0.00000 21 5PX 0.00000 -0.08577 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.08577 0.00000 0.00000 23 5PZ 0.03129 0.00000 0.00000 0.22474 0.00000 24 6D 0 -0.00119 0.00000 0.00000 -0.00421 0.00000 25 6D+1 0.00000 -0.00406 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.00406 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631 16 17 18 19 20 V V V V V Eigenvalues -- 0.36554 0.43840 0.43840 0.54092 1.67281 1 1 Li 1S 0.00000 0.00000 0.00000 0.05455 0.18496 2 2S 0.00000 0.00000 0.00000 1.07437 0.34479 3 3S 0.00000 0.00000 0.00000 -0.40862 -0.25784 4 4PX 0.00000 0.46045 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.46045 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 1.30640 0.14678 7 5PX 0.00000 -0.14188 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.14188 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -0.40378 -0.15601 10 6D 0 0.00000 0.00000 0.00000 1.13959 -0.14594 11 6D+1 0.00000 1.08956 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 1.08956 0.00000 0.00000 13 6D+2 0.99976 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.09240 0.00663 16 2S 0.00000 0.00000 0.00000 -0.05113 -0.06356 17 3S 0.00000 0.00000 0.00000 -1.28180 0.04499 18 4PX 0.00000 -0.19568 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.19568 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00748 -0.95989 21 5PX 0.00000 -0.43421 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.43421 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.25408 1.13117 24 6D 0 0.00000 0.00000 0.00000 -0.00691 0.00423 25 6D+1 0.00000 -0.00366 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.00366 0.00000 0.00000 27 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.79451 1.79451 2.61121 4.13516 4.15946 1 1 Li 1S 0.00000 0.00000 -0.12911 -0.01870 0.00000 2 2S 0.00000 0.00000 -0.84508 -0.00005 0.00000 3 3S 0.00000 0.00000 0.23921 0.00239 0.00000 4 4PX 0.00000 -0.34599 0.00000 0.00000 0.00000 5 4PY -0.34599 0.00000 0.00000 0.00000 0.07693 6 4PZ 0.00000 0.00000 -0.96548 -0.01891 0.00000 7 5PX 0.00000 0.07147 0.00000 0.00000 0.00000 8 5PY 0.07147 0.00000 0.00000 0.00000 -0.03515 9 5PZ 0.00000 0.00000 0.24144 0.01544 0.00000 10 6D 0 0.00000 0.00000 -0.54340 0.01446 0.00000 11 6D+1 0.00000 -0.39985 0.00000 0.00000 0.00000 12 6D-1 -0.39985 0.00000 0.00000 0.00000 0.07043 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.04395 0.00075 0.00000 16 2S 0.00000 0.00000 -1.86488 -0.00456 0.00000 17 3S 0.00000 0.00000 2.66942 -0.00034 0.00000 18 4PX 0.00000 -0.96380 0.00000 0.00000 0.00000 19 4PY -0.96380 0.00000 0.00000 0.00000 0.03590 20 4PZ 0.00000 0.00000 0.07631 0.01478 0.00000 21 5PX 0.00000 1.29042 0.00000 0.00000 0.00000 22 5PY 1.29042 0.00000 0.00000 0.00000 -0.07373 23 5PZ 0.00000 0.00000 -0.28660 -0.01025 0.00000 24 6D 0 0.00000 0.00000 0.00437 1.00028 0.00000 25 6D+1 0.00000 0.01786 0.00000 0.00000 0.00000 26 6D-1 0.01786 0.00000 0.00000 0.00000 1.00172 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 V V V Eigenvalues -- 4.15946 4.16190 4.16190 1 1 Li 1S 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 4 4PX 0.07693 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 7 5PX -0.03515 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 11 6D+1 0.07043 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.04124 14 6D-2 0.00000 -0.04124 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 16 2S 0.00000 0.00000 0.00000 17 3S 0.00000 0.00000 0.00000 18 4PX 0.03590 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 21 5PX -0.07373 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 25 6D+1 1.00172 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 1.00059 28 6D-2 0.00000 1.00059 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Li 1S 1.01233 2 2S -0.00325 0.01066 3 3S 0.00245 -0.00592 0.00365 4 4PX 0.00000 0.00000 0.00000 0.01734 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734 6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000 10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000 16 2S -0.01823 0.01066 0.00309 0.00000 0.00000 17 3S -0.02289 0.01437 0.00243 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260 20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087 23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000 24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00753 7 5PX 0.00000 0.00008 8 5PY 0.00000 0.00000 0.00008 9 5PZ -0.00477 0.00000 0.00000 0.00360 10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085 11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248 16 2S 0.01630 0.00000 0.00000 0.00046 0.00706 17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770 18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000 20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651 21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000 23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291 24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021 25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00442 12 6D-1 0.00000 0.00442 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473 18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.23593 17 3S 0.27435 0.31988 18 4PX 0.00000 0.00000 0.39338 19 4PY 0.00000 0.00000 0.00000 0.39338 20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122 21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000 23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644 24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604 25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.21364 22 5PY 0.00000 0.21364 23 5PZ 0.00000 0.00000 0.24966 24 6D 0 0.00000 0.00000 -0.00479 0.00010 25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007 26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00007 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 Li 1S 1.01233 2 2S -0.00325 0.01066 3 3S 0.00245 -0.00592 0.00365 4 4PX 0.00000 0.00000 0.00000 0.01734 5 4PY 0.00000 0.00000 0.00000 0.00000 0.01734 6 4PZ -0.01905 0.00865 -0.00451 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00116 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00116 9 5PZ 0.01045 -0.00597 0.00358 0.00000 0.00000 10 6D 0 0.00081 -0.00223 0.00161 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00875 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00875 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00912 -0.00465 -0.00135 0.00000 0.00000 16 2S -0.01823 0.01066 0.00309 0.00000 0.00000 17 3S -0.02289 0.01437 0.00243 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.08260 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.08260 20 4PZ 0.06267 -0.06282 0.03814 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.06087 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.06087 23 5PZ 0.05466 -0.04972 0.03004 0.00000 0.00000 24 6D 0 -0.00025 0.00105 -0.00057 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.00107 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00107 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00753 7 5PX 0.00000 0.00008 8 5PY 0.00000 0.00000 0.00008 9 5PZ -0.00477 0.00000 0.00000 0.00360 10 6D 0 -0.00151 0.00000 0.00000 0.00152 0.00085 11 6D+1 0.00000 -0.00059 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00059 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S -0.00704 0.00000 0.00000 -0.00011 -0.00248 16 2S 0.01630 0.00000 0.00000 0.00046 0.00706 17 3S 0.02051 0.00000 0.00000 -0.00064 0.00770 18 4PX 0.00000 -0.00553 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.00553 0.00000 0.00000 20 4PZ -0.04901 0.00000 0.00000 0.03790 0.01651 21 5PX 0.00000 -0.00408 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00408 0.00000 0.00000 23 5PZ -0.03900 0.00000 0.00000 0.02993 0.01291 24 6D 0 0.00086 0.00000 0.00000 -0.00058 -0.00021 25 6D+1 0.00000 0.00007 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00442 12 6D-1 0.00000 0.00442 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04763 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09734 17 3S 0.00000 0.00000 0.00000 0.00000 -0.13473 18 4PX 0.04169 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.04169 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00421 21 5PX 0.03073 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.03073 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00070 25 6D+1 -0.00054 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00054 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.23593 17 3S 0.27435 0.31988 18 4PX 0.00000 0.00000 0.39338 19 4PY 0.00000 0.00000 0.00000 0.39338 20 4PZ 0.01747 0.00789 0.00000 0.00000 0.40122 21 5PX 0.00000 0.00000 0.28990 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.28990 0.00000 23 5PZ 0.01005 0.00185 0.00000 0.00000 0.31644 24 6D 0 0.00137 0.00179 0.00000 0.00000 -0.00604 25 6D+1 0.00000 0.00000 -0.00511 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00511 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.21364 22 5PY 0.00000 0.21364 23 5PZ 0.00000 0.00000 0.24966 24 6D 0 0.00000 0.00000 -0.00479 0.00010 25 6D+1 -0.00377 0.00000 0.00000 0.00000 0.00007 26 6D-1 0.00000 -0.00377 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00007 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 Li 1S 2.02465 2 2S -0.00085 0.02132 3 3S 0.00077 -0.01019 0.00729 4 4PX 0.00000 0.00000 0.00000 0.03468 5 4PY 0.00000 0.00000 0.00000 0.00000 0.03468 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.00146 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00146 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000 16 2S -0.00034 0.00382 0.00078 0.00000 0.00000 17 3S -0.00287 0.01061 0.00137 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00999 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00999 20 4PZ -0.00177 0.00529 -0.00102 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.03758 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.03758 23 5PZ -0.02010 0.01921 -0.00476 0.00000 0.00000 24 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00006 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.01505 7 5PX 0.00000 0.00016 8 5PY 0.00000 0.00000 0.00016 9 5PZ -0.00597 0.00000 0.00000 0.00721 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00170 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 F 1S -0.00069 0.00000 0.00000 0.00000 -0.00034 16 2S 0.00885 0.00000 0.00000 0.00010 0.00476 17 3S 0.02106 0.00000 0.00000 -0.00029 0.00772 18 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 20 4PZ 0.00481 0.00000 0.00000 0.00103 0.00001 21 5PX 0.00000 -0.00114 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00114 0.00000 0.00000 23 5PZ 0.00952 0.00000 0.00000 0.00508 0.00304 24 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00884 12 6D-1 0.00000 0.00884 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09526 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04505 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04986 18 4PX 0.01105 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.01105 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.03089 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.03089 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00004 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00004 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.47186 17 3S 0.43322 0.63976 18 4PX 0.00000 0.00000 0.78677 19 4PY 0.00000 0.00000 0.00000 0.78677 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80243 21 5PX 0.00000 0.00000 0.28431 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.28431 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31033 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.42729 22 5PY 0.00000 0.42729 23 5PZ 0.00000 0.00000 0.49933 24 6D 0 0.00000 0.00000 0.00000 0.00021 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00013 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00013 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Li 1S 1.99950 0.99975 0.99975 0.00000 2 2S 0.04892 0.02446 0.02446 0.00000 3 3S -0.00581 -0.00291 -0.00291 0.00000 4 4PX 0.08086 0.04043 0.04043 0.00000 5 4PY 0.08086 0.04043 0.04043 0.00000 6 4PZ 0.05265 0.02633 0.02633 0.00000 7 5PX -0.00270 -0.00135 -0.00135 0.00000 8 5PY -0.00270 -0.00135 -0.00135 0.00000 9 5PZ 0.00715 0.00357 0.00357 0.00000 10 6D 0 0.01691 0.00845 0.00845 0.00000 11 6D+1 0.05082 0.02541 0.02541 0.00000 12 6D-1 0.05082 0.02541 0.02541 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 F 1S 1.99899 0.99949 0.99949 0.00000 16 2S 0.87799 0.43900 0.43900 0.00000 17 3S 1.06071 0.53036 0.53036 0.00000 18 4PX 1.09186 0.54593 0.54593 0.00000 19 4PY 1.09186 0.54593 0.54593 0.00000 20 4PZ 1.12112 0.56056 0.56056 0.00000 21 5PX 0.77893 0.38946 0.38946 0.00000 22 5PY 0.77893 0.38946 0.38946 0.00000 23 5PZ 0.82165 0.41083 0.41083 0.00000 24 6D 0 0.00022 0.00011 0.00011 0.00000 25 6D+1 0.00023 0.00012 0.00012 0.00000 26 6D-1 0.00023 0.00012 0.00012 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.126285 0.250996 2 F 0.250996 9.371723 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 F 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.622719 0.000000 2 F -0.622719 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Li 0.622719 0.000000 2 F -0.622719 0.000000 Electronic spatial extent (au): = 30.6435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.4709 Tot= 6.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1255 YY= -7.1255 ZZ= -0.5438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1939 YY= -2.1939 ZZ= 4.3877 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.1240 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3344 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3344 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.0803 YYYY= -7.0803 ZZZZ= -6.8546 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3601 XXZZ= -3.6590 YYZZ= -3.6590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.137774610674D+00 E-N=-2.763981176138D+02 KE= 1.069301505846D+02 Symmetry A1 KE= 9.551602262522D+01 Symmetry A2 KE= 5.656424801199D-52 Symmetry B1 KE= 5.707063979688D+00 Symmetry B2 KE= 5.707063979688D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -26.113395 37.250293 2 O -2.444801 3.597919 3 O -1.372779 3.895708 4 O -0.489052 3.014091 5 O -0.464444 2.853532 6 O -0.464444 2.853532 7 V -0.002487 0.121686 8 V 0.049706 0.101587 9 V 0.049706 0.101587 10 V 0.087324 0.146697 11 V 0.155635 0.297985 12 V 0.192195 0.408336 13 V 0.192195 0.408336 14 V 0.297058 0.587255 15 V 0.365540 0.433923 16 V 0.365540 0.433923 17 V 0.438402 0.759709 18 V 0.438402 0.759709 19 V 0.540921 1.026475 20 V 1.672815 4.882938 21 V 1.794511 4.825963 22 V 1.794511 4.825963 23 V 2.611207 5.832168 24 V 4.135157 5.745569 25 V 4.159457 5.761203 26 V 4.159457 5.761203 27 V 4.161900 5.745859 28 V 4.161900 5.745859 Total kinetic energy from orbitals= 1.069301505846D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Li(7) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0 \\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3 =-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252 2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1 F1)]\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019.