Entering Gaussian System, Link 0=g09 Input=LiH.inp Output=LiH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7420.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7421. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:06:00 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Li H 1 R Variables: R 1.61453 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 1 AtmWgt= 7.0160045 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= -4.0100000 0.0000000 NMagM= 3.2564240 2.7928460 AtZNuc= 3.0000000 1.0000000 Leave Link 101 at Fri Apr 5 16:06:00 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 1 0 0.000000 0.000000 1.614530 --------------------------------------------------------------------- Stoichiometry HLi Framework group C*V[C*(HLi)] 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 0.403632 2 1 0 0.000000 0.000000 -1.210897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 Leave Link 202 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 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 0.762754751051 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 0.762754751051 0.2805000000D-01 0.1000000000D+01 Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 0.8634540000D-02 0.1000000000D+01 Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 0.1534000000D+01 0.3800398103D-01 0.2749000000D+00 0.2320321186D+00 0.7362000000D-01 0.8346314085D+00 Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051 0.2403000000D-01 0.1000000000D+01 Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 0.5627360000D-02 0.1000000000D+01 Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 0.1239000000D+00 0.1000000000D+01 Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051 0.7236143000D-01 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.288264253153 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.288264253153 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.288264253153 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.288264253153 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.288264253153 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 53 primitive gaussians, 34 cartesian basis functions 2 alpha electrons 2 beta electrons nuclear repulsion energy 0.9832780444 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 Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.1 (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= 32 RedAO= T EigKep= 8.22D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 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= -8.03787476321571 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) The electronic state of the initial guess is 1-SG. Leave Link 401 at Fri Apr 5 16:06:00 2019, MaxMem= 33554432 cpu: 0.2 (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=996118. IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861 LenX= 33452861 LenY= 33451264 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -7.95884930177016 DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -7.95884930177016 IErMin= 1 ErrMin= 2.47D-02 ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.265 Goal= None Shift= 0.000 GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.90D-03 MaxDP=9.74D-02 OVMax= 1.22D-01 Cycle 2 Pass 1 IDiag 1: E= -7.97043551433136 Delta-E= -0.011586212561 Rises=F Damp=T DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -7.97043551433136 IErMin= 2 ErrMin= 1.37D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 1.19D-02 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: -0.118D+01 0.218D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.102D+01 0.202D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.04D-03 MaxDP=5.64D-02 DE=-1.16D-02 OVMax= 2.39D-02 Cycle 3 Pass 1 IDiag 1: E= -7.98413828478042 Delta-E= -0.013702770449 Rises=F Damp=F DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -7.98413828478042 IErMin= 3 ErrMin= 9.77D-04 ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.54D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 Coeff-Com: 0.503D+00-0.938D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.498D+00-0.929D+00 0.143D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.20D-04 MaxDP=4.65D-03 DE=-1.37D-02 OVMax= 1.12D-02 Cycle 4 Pass 1 IDiag 1: E= -7.98422192909557 Delta-E= -0.000083644315 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -7.98422192909557 IErMin= 4 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: -0.230D+00 0.435D+00-0.946D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D+00 0.434D+00-0.944D+00 0.174D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=2.56D-03 DE=-8.36D-05 OVMax= 4.82D-03 Cycle 5 Pass 1 IDiag 1: E= -7.98422986210237 Delta-E= -0.000007933007 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -7.98422986210237 IErMin= 5 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 7.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01 Coeff: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.21D-04 DE=-7.93D-06 OVMax= 3.71D-04 Cycle 6 Pass 1 IDiag 1: E= -7.98422996250614 Delta-E= -0.000000100404 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -7.98422996250614 IErMin= 6 ErrMin= 5.14D-06 ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01 Coeff: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=4.04D-05 DE=-1.00D-07 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -7.98422996706017 Delta-E= -0.000000004554 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -7.98422996706017 IErMin= 7 ErrMin= 4.75D-07 ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 4.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00 Coeff-Com: 0.128D+01 Coeff: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00 Coeff: 0.128D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=2.54D-06 DE=-4.55D-09 OVMax= 6.94D-06 Cycle 8 Pass 1 IDiag 1: E= -7.98422996708622 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 7.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -7.98422996708622 IErMin= 8 ErrMin= 7.95D-08 ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 4.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01 Coeff-Com: -0.283D+00 0.123D+01 Coeff: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01 Coeff: -0.283D+00 0.123D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=2.95D-07 DE=-2.61D-11 OVMax= 7.57D-07 Cycle 9 Pass 1 IDiag 1: E= -7.98422996708660 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.30D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -7.98422996708660 IErMin= 9 ErrMin= 8.30D-09 ErrMax= 8.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 6.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02 Coeff-Com: -0.644D-03-0.146D+00 0.115D+01 Coeff: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02 Coeff: -0.644D-03-0.146D+00 0.115D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=8.01D-09 MaxDP=7.12D-08 DE=-3.82D-13 OVMax= 1.02D-07 SCF Done: E(ROHF) = -7.98422996709 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.944526901479D+00 PE=-2.036866306457D+01 EE= 3.456628151564D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 16:06:01 2019, MaxMem= 33554432 cpu: 0.2 (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 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 2 NBE= 2 NFC= 0 NFV= 0 NROrb= 32 NOA= 2 NOB= 2 NVA= 30 NVB= 30 Singles contribution to E2= -0.1798375969D-15 Leave Link 801 at Fri Apr 5 16:06:01 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 33369373 LASXX= 8551 LTotXX= 8551 LenRXX= 8551 LTotAB= 9897 MaxLAS= 38080 LenRXY= 38080 NonZer= 40960 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 767527 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 2. (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= 2 LenV= 33369373 LASXX= 8551 LTotXX= 8551 LenRXX= 38080 LTotAB= 8528 MaxLAS= 38080 LenRXY= 8528 NonZer= 40960 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 767504 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.1274044848D-04 E2= -0.4994857892D-04 alpha-beta T2 = 0.1478935991D-01 E2= -0.2730388447D-01 beta-beta T2 = 0.1274044848D-04 E2= -0.4994857892D-04 ANorm= 0.1007380187D+01 E2 = -0.2740378163D-01 EUMP2 = -0.80116337487189D+01 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79842299671D+01 E(PMP2)= -0.80116337487D+01 Leave Link 804 at Fri Apr 5 16:06:01 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=963130. 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= 528 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= 10 NAB= 4 NAA= 1 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. MP4(R+Q)= 0.71171727D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.5145210D-03 conv= 1.00D-05. RLE energy= -0.0270501772 E3= -0.67589460D-02 EROMP3= -0.80183926947D+01 E4(SDQ)= -0.19244964D-02 ROMP4(SDQ)= -0.80203171911D+01 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27045555E-01 E(Corr)= -8.0112755220 NORM(A)= 0.10071258D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.2624926D-02 conv= 1.00D-05. RLE energy= -0.0277296773 DE(Corr)= -0.33710571E-01 E(CORR)= -8.0179405379 Delta=-6.67D-03 NORM(A)= 0.10075482D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.9771640D-02 conv= 1.00D-05. RLE energy= -0.0301287242 DE(Corr)= -0.33920025E-01 E(CORR)= -8.0181499921 Delta=-2.09D-04 NORM(A)= 0.10092579D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 2.9664503D-02 conv= 1.00D-05. RLE energy= -0.0387060140 DE(Corr)= -0.34694229E-01 E(CORR)= -8.0189241957 Delta=-7.74D-04 NORM(A)= 0.10174618D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 8.2646733D-03 conv= 1.00D-05. RLE energy= -0.0347339779 DE(Corr)= -0.37442963E-01 E(CORR)= -8.0216729303 Delta=-2.75D-03 NORM(A)= 0.10134163D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 9.5245239D-03 conv= 1.00D-05. RLE energy= -0.0368988502 DE(Corr)= -0.36193831E-01 E(CORR)= -8.0204237977 Delta= 1.25D-03 NORM(A)= 0.10157465D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.0963477D-04 conv= 1.00D-05. RLE energy= -0.0368829322 DE(Corr)= -0.36888024E-01 E(CORR)= -8.0211179910 Delta=-6.94D-04 NORM(A)= 0.10157234D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.0428650D-04 conv= 1.00D-05. RLE energy= -0.0368794792 DE(Corr)= -0.36882078E-01 E(CORR)= -8.0211120448 Delta= 5.95D-06 NORM(A)= 0.10157181D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 3.4910283D-05 conv= 1.00D-05. RLE energy= -0.0368812815 DE(Corr)= -0.36880504E-01 E(CORR)= -8.0211104714 Delta= 1.57D-06 NORM(A)= 0.10157214D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 1.1751313D-05 conv= 1.00D-05. RLE energy= -0.0368813391 DE(Corr)= -0.36881314E-01 E(CORR)= -8.0211112810 Delta=-8.10D-07 NORM(A)= 0.10157216D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 10 NAB= 4 NAA= 1 NBB= 1. Norm of the A-vectors is 4.6703532D-06 conv= 1.00D-05. RLE energy= -0.0368813681 DE(Corr)= -0.36881327E-01 E(CORR)= -8.0211112940 Delta=-1.30D-08 NORM(A)= 0.10157218D+01 CI/CC converged in 11 iterations to DelEn=-1.30D-08 Conv= 1.00D-07 ErrA1= 4.67D-06 Conv= 1.00D-05 Largest amplitude= 4.57D-02 Time for triples= 0.94 seconds. T4(CCSD)= -0.21960287D-04 T5(CCSD)= 0.99582177D-06 CCSD(T)= -0.80211322585D+01 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:06:08 2019, MaxMem= 33554432 cpu: 2.1 (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) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) The electronic state is 1-SG. Alpha occ. eigenvalues -- -2.45523 -0.30021 Alpha virt. eigenvalues -- -0.00789 0.01205 0.01205 0.01878 0.03130 Alpha virt. eigenvalues -- 0.05082 0.05082 0.08076 0.14342 0.17908 Alpha virt. eigenvalues -- 0.18603 0.18603 0.19563 0.19563 0.19989 Alpha virt. eigenvalues -- 0.19989 0.23756 0.42968 0.52949 0.52949 Alpha virt. eigenvalues -- 0.55656 0.55656 0.56038 0.56460 0.56460 Alpha virt. eigenvalues -- 0.97562 1.54932 2.02917 2.03521 2.03521 Molecular Orbital Coefficients: 1 2 3 4 5 O O V V V Eigenvalues -- -2.45523 -0.30021 -0.00789 0.01205 0.01205 1 1 Li 1S 0.99501 -0.10688 -0.04875 0.00000 0.00000 2 2S -0.01253 0.32190 0.14063 0.00000 0.00000 3 3S -0.00991 0.05412 -0.23867 0.00000 0.00000 4 4S 0.00072 -0.00962 0.63093 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.05885 6 5PY 0.00000 0.00000 0.00000 0.05885 0.00000 7 5PZ 0.02681 -0.30327 0.14117 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06278 9 6PY 0.00000 0.00000 0.00000 -0.06278 0.00000 10 6PZ -0.00231 0.02782 0.49431 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 1.02183 12 7PY 0.00000 0.00000 0.00000 1.02183 0.00000 13 7PZ 0.00136 -0.00737 0.28248 0.00000 0.00000 14 8D 0 -0.00570 0.03908 0.02146 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01810 16 8D-1 0.00000 0.00000 0.00000 -0.01810 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00404 0.03708 0.00133 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.05386 21 9D-1 0.00000 0.00000 0.00000 0.05386 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00191 0.39813 -0.05539 0.00000 0.00000 25 2S 0.03135 0.19914 -0.09819 0.00000 0.00000 26 3S 0.00766 0.07392 0.36569 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00028 28 4PY 0.00000 0.00000 0.00000 0.00028 0.00000 29 4PZ 0.00111 0.01347 -0.00004 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00777 31 5PY 0.00000 0.00000 0.00000 0.00777 0.00000 32 5PZ 0.00793 -0.00910 -0.02205 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.01878 0.03130 0.05082 0.05082 0.08076 1 1 Li 1S 0.03416 0.07114 0.00000 0.00000 0.08106 2 2S -0.04852 -0.02697 0.00000 0.00000 0.02462 3 3S -0.38026 -0.12999 0.00000 0.00000 -5.54396 4 4S 0.00217 1.58108 0.00000 0.00000 -0.04944 5 5PX 0.00000 0.00000 0.10400 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.10400 0.00000 7 5PZ -0.04820 -0.05702 0.00000 0.00000 -0.17715 8 6PX 0.00000 0.00000 1.09297 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 1.09297 0.00000 10 6PZ -0.46913 -0.97095 0.00000 0.00000 3.38421 11 7PX 0.00000 0.00000 -0.61014 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.61014 0.00000 13 7PZ 1.09764 -0.02821 0.00000 0.00000 -0.43309 14 8D 0 -0.02673 -0.07277 0.00000 0.00000 0.07464 15 8D+1 0.00000 0.00000 -0.05933 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.05933 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01402 0.02725 0.00000 0.00000 -0.22972 20 9D+1 0.00000 0.00000 0.19698 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.19698 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.04465 -0.00383 0.00000 0.00000 0.06478 25 2S 0.08663 0.19839 0.00000 0.00000 0.24526 26 3S 0.05878 -1.49194 0.00000 0.00000 5.84801 27 4PX 0.00000 0.00000 0.00429 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00429 0.00000 29 4PZ -0.00049 -0.00009 0.00000 0.00000 -0.01046 30 5PX 0.00000 0.00000 0.00875 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00875 0.00000 32 5PZ 0.04071 0.02403 0.00000 0.00000 0.07765 11 12 13 14 15 V V V V V Eigenvalues -- 0.14342 0.17908 0.18603 0.18603 0.19563 1 1 Li 1S -0.01305 0.01994 0.00000 0.00000 0.00000 2 2S -0.07239 -1.05641 0.00000 0.00000 0.00000 3 3S -3.42910 0.55994 0.00000 0.00000 0.00000 4 4S -0.56905 -0.80546 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 1.05535 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 1.05535 0.00000 7 5PZ 0.51671 -0.82005 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -1.04579 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -1.04579 0.00000 10 6PZ 1.12644 1.18088 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.31748 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.31748 0.00000 13 7PZ 0.26672 -0.15385 0.00000 0.00000 0.00000 14 8D 0 0.12532 0.34558 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 -0.06237 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.06237 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.56077 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.17634 -0.93599 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.62356 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.62356 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 1.45944 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.08623 -0.06015 0.00000 0.00000 0.00000 25 2S -0.46487 -0.29689 0.00000 0.00000 0.00000 26 3S 5.06875 1.55438 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 -0.01131 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 -0.01131 0.00000 29 4PZ -0.02023 -0.00246 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.18324 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.18324 0.00000 32 5PZ 0.13202 -0.21056 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.19563 0.19989 0.19989 0.23756 0.42968 1 1 Li 1S 0.00000 0.00000 0.00000 0.00870 -0.10376 2 2S 0.00000 0.00000 0.00000 -1.24817 0.41140 3 3S 0.00000 0.00000 0.00000 6.48724 1.76340 4 4S 0.00000 0.00000 0.00000 -0.30932 -0.02238 5 5PX 0.00000 -0.71430 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.71430 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 -0.67987 -1.24389 8 6PX 0.00000 0.38295 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.38295 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 -2.43917 -0.75420 11 7PX 0.00000 -0.10969 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.10969 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.12605 0.05085 14 8D 0 0.00000 0.00000 0.00000 -0.29618 -0.99268 15 8D+1 0.00000 -0.49598 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.49598 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 -0.56077 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 1.62158 1.85783 20 9D+1 0.00000 1.35306 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 1.35306 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 1.45944 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.13834 -0.10434 25 2S 0.00000 0.00000 0.00000 -0.99258 -1.60176 26 3S 0.00000 0.00000 0.00000 -5.30321 -1.42197 27 4PX 0.00000 -0.02894 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 -0.02894 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00895 -0.01341 30 5PX 0.00000 0.14526 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.14526 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.11877 0.70622 21 22 23 24 25 V V V V V Eigenvalues -- 0.52949 0.52949 0.55656 0.55656 0.56038 1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.06986 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03644 3 3S 0.00000 0.00000 0.00000 0.00000 -2.62041 4 4S 0.00000 0.00000 0.00000 0.00000 -0.34629 5 5PX -0.88339 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.88339 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.11490 8 6PX 0.01617 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.01617 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.32440 11 7PX 0.00094 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00094 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.01154 14 8D 0 0.00000 0.00000 0.00000 0.00000 1.83362 15 8D+1 -0.49117 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.49117 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 2.05061 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 2.05061 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.45087 20 9D+1 1.16657 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 1.16657 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -1.54580 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -1.54580 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.24450 25 2S 0.00000 0.00000 0.00000 0.00000 -0.98236 26 3S 0.00000 0.00000 0.00000 0.00000 3.69928 27 4PX -0.05174 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 -0.05174 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04283 30 5PX 1.58921 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 1.58921 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.65917 26 27 28 29 30 V V V V V Eigenvalues -- 0.56460 0.56460 0.97562 1.54932 2.02917 1 1 Li 1S 0.00000 0.00000 0.43096 -1.14995 0.17201 2 2S 0.00000 0.00000 2.92982 -6.18796 0.44419 3 3S 0.00000 0.00000 -2.33060 1.79152 0.48090 4 4S 0.00000 0.00000 0.27755 -0.35865 0.13161 5 5PX 0.00000 -0.65727 0.00000 0.00000 0.00000 6 5PY -0.65727 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -2.09447 4.52155 0.01861 8 6PX 0.00000 0.09225 0.00000 0.00000 0.00000 9 6PY 0.09225 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 1.17645 -0.65545 -0.33721 11 7PX 0.00000 -0.02080 0.00000 0.00000 0.00000 12 7PY -0.02080 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -0.18416 0.10615 0.00257 14 8D 0 0.00000 0.00000 2.08456 -0.99500 -0.31530 15 8D+1 0.00000 2.11305 0.00000 0.00000 0.00000 16 8D-1 2.11305 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.17106 -0.60128 0.13791 20 9D+1 0.00000 -1.11162 0.00000 0.00000 0.00000 21 9D-1 -1.11162 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 -1.20982 -1.05515 0.13779 25 2S 0.00000 0.00000 -1.64034 7.41411 -0.10309 26 3S 0.00000 0.00000 1.11786 -0.33828 -0.97552 27 4PX 0.00000 -0.02770 0.00000 0.00000 0.00000 28 4PY -0.02770 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 -0.03892 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0.18502 0.18502 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.02010 -0.01005 -0.01005 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00145 0.00073 0.00073 0.00000 14 8D 0 0.02639 0.01320 0.01320 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.02180 0.01090 0.01090 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.65237 0.32619 0.32619 0.00000 25 2S 0.38579 0.19290 0.19290 0.00000 26 3S 0.10301 0.05151 0.05151 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00191 0.00096 0.00096 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00283 0.00141 0.00141 0.00000 Condensed to atoms (all electrons): 1 2 1 Li 2.413419 0.440664 2 H 0.440664 0.705252 Atomic-Atomic Spin Densities. 1 2 1 Li 0.000000 0.000000 2 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 Li 0.145916 0.000000 2 H -0.145916 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 0.000000 0.000000 Electronic spatial extent (au): = 20.5031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 6.0699 Tot= 6.0699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4593 YY= -5.4593 ZZ= -7.2684 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6030 YY= 0.6030 ZZ= -1.2061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6991 XYY= 0.0000 XXY= 0.0000 XXZ= 4.4462 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.4462 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6082 YYYY= -12.6082 ZZZZ= -37.0764 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2027 XXZZ= -8.2037 YYZZ= -8.2037 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.832780444388D-01 E-N=-2.036866308153D+01 KE= 7.944526901479D+00 Symmetry A1 KE= 7.944526901479D+00 Symmetry A2 KE=-2.488944890862D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -2.455227 3.594241 2 O -0.300213 0.378022 3 V -0.007886 0.055156 4 V 0.012051 0.014682 5 V 0.012051 0.014682 6 V 0.018779 0.038934 7 V 0.031298 0.066870 8 V 0.050820 0.081056 9 V 0.050820 0.081056 10 V 0.080763 0.136907 11 V 0.143421 0.155250 12 V 0.179078 0.295837 13 V 0.186030 0.300741 14 V 0.186030 0.300741 15 V 0.195634 0.213924 16 V 0.195634 0.213924 17 V 0.199886 0.248638 18 V 0.199886 0.248638 19 V 0.237564 0.333445 20 V 0.429681 0.619286 21 V 0.529491 0.549167 22 V 0.529491 0.549167 23 V 0.556558 0.639707 24 V 0.556558 0.639707 25 V 0.560384 0.661418 26 V 0.564603 0.631383 27 V 0.564603 0.631383 28 V 0.975623 1.573964 29 V 1.549323 3.246192 30 V 2.029169 2.272425 31 V 2.035212 2.211160 32 V 2.035212 2.211160 Total kinetic energy from orbitals= 7.944526901479D+00 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 H(1) 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 H(1) 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 Fri Apr 5 16:06:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H1Li1\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF= -7.98423\MP2=-8.0116337\MP3=-8.0183927\PUHF=-7.98423\PMP2-0=-8.0116337 \MP4SDQ=-8.0203172\CCSD=-8.0211113\CCSD(T)=-8.0211323\RMSD=8.008e-09\P G=C*V [C*(H1Li1)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:06:08 2019.