From e5036cbbfc7ad3a758124e772b4f46bd4fed4f36 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 2 Apr 2019 14:15:35 +0200 Subject: [PATCH] updated --- G09/Large_core/Atoms/v5z/Li.out | 611 -- .../Atoms/v5z/Be.g09_zmat | 0 .../Atoms/v5z/Be.inp | 0 .../Atoms/v5z/Be.out | 1046 ++-- .../Atoms/v5z/C.g09_zmat | 0 .../Atoms/v5z/C.inp | 0 .../Atoms/v5z/C.out | 0 .../Atoms/v5z/Cl.g09_zmat | 0 .../Atoms/v5z/Cl.inp | 0 .../Atoms/v5z/Cl.out | 0 .../Atoms/v5z/F.g09_zmat | 0 .../Atoms/v5z/F.inp | 0 .../Atoms/v5z/F.out | 0 .../Atoms/v5z/H.g09_zmat | 0 .../Atoms/v5z/H.inp | 0 .../Atoms/v5z/H.out | 0 .../Atoms/v5z/Li.g09_zmat | 0 .../Atoms/v5z/Li.inp | 0 G09/Mixed_core/Atoms/v5z/Li.out | 5322 +++++++++++++++++ .../Atoms/v5z/Mg.g09_zmat | 0 .../Atoms/v5z/Mg.inp | 0 .../Atoms/v5z/Mg.out | 0 .../Atoms/v5z/N.g09_zmat | 0 .../Atoms/v5z/N.inp | 0 .../Atoms/v5z/N.out | 0 .../Atoms/v5z/Na.g09_zmat | 0 .../Atoms/v5z/Na.inp | 0 .../Atoms/v5z/Na.out | 0 .../Atoms/v5z/O.g09_zmat | 0 .../Atoms/v5z/O.inp | 0 .../Atoms/v5z/O.out | 0 .../Atoms/v5z/P.g09_zmat | 0 .../Atoms/v5z/P.inp | 0 .../Atoms/v5z/P.out | 0 .../Atoms/v5z/S.g09_zmat | 0 .../Atoms/v5z/S.inp | 0 .../Atoms/v5z/S.out | 0 .../Atoms/v5z/Si.g09_zmat | 0 .../Atoms/v5z/Si.inp | 0 .../Atoms/v5z/Si.out | 0 .../Atoms/v5z/ccsdt_fc_v5z.template | 0 .../Atoms/v5z/create_ezfio.sh | 0 .../Atoms/v5z/create_input.sh | 0 .../Atoms/v5z/list_atoms | 0 .../Atoms/v5z/run_g09.sh | 0 .../Atoms/v5z/slurm-42443.out | 0 Manuscript/G2-srDFT.pdf | Bin 477055 -> 478204 bytes Manuscript/G2-srDFT.tex | 5 +- 48 files changed, 5866 insertions(+), 1118 deletions(-) delete mode 100644 G09/Large_core/Atoms/v5z/Li.out rename G09/{Large_core => Mixed_core}/Atoms/v5z/Be.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Be.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Be.out (91%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/C.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/C.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/C.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Cl.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Cl.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Cl.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/F.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/F.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/F.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/H.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/H.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/H.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Li.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Li.inp (100%) create mode 100644 G09/Mixed_core/Atoms/v5z/Li.out rename G09/{Large_core => Mixed_core}/Atoms/v5z/Mg.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Mg.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Mg.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/N.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/N.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/N.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Na.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Na.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Na.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/O.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/O.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/O.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/P.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/P.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/P.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/S.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/S.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/S.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Si.g09_zmat (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Si.inp (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/Si.out (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/ccsdt_fc_v5z.template (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/create_ezfio.sh (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/create_input.sh (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/list_atoms (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/run_g09.sh (100%) rename G09/{Large_core => Mixed_core}/Atoms/v5z/slurm-42443.out (100%) diff --git a/G09/Large_core/Atoms/v5z/Li.out b/G09/Large_core/Atoms/v5z/Li.out deleted file mode 100644 index e6169e9..0000000 --- a/G09/Large_core/Atoms/v5z/Li.out +++ /dev/null @@ -1,611 +0,0 @@ - Entering Gaussian System, Link 0=g09 - Input=Li.inp - Output=Li.out - Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-63623.inp" -scrdir="/mnt/beegfs/tmpdir/42443/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63624. - - 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 - 1-Apr-2019 - ****************************************** - %mem=100GB - %nproc=24 - Will use up to 24 processors via shared memory. - ------------------------------------- - #p ROCCSD(T) cc-pV5Z pop=full gfprint - ------------------------------------- - 1/38=1/1; - 2/12=2,17=6,18=5,40=1/2; - 3/5=16,6=3,11=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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.9 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) - -- - G2 - -- - Symbolic Z-matrix: - Charge = 0 Multiplicity = 2 - Li - - NAtoms= 1 NQM= 1 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 - IAtWgt= 7 - AtmWgt= 7.0160045 - NucSpn= 3 - AtZEff= 0.0000000 - NQMom= -4.0100000 - NMagM= 3.2564240 - AtZNuc= 3.0000000 - Leave Link 101 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.4 - (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 - --------------------------------------------------------------------- - Stoichiometry Li(2) - Framework group OH[O(Li)] - Deg. of freedom 0 - Full point group OH NOp 48 - Largest Abelian subgroup D2H NOp 8 - 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 0.000000 - --------------------------------------------------------------------- - Leave Link 202 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 0.8 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) - Standard basis: CC-pV5Z (5D, 7F) - Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - Ernie: 6 primitive shells out of 41 were deleted. - AO basis set (Overlap normalization): - Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 - 0.2949300000D+05 0.3331501659D-04 - 0.4417101000D+04 0.2860859911D-03 - 0.1005223000D+04 0.1504522036D-02 - 0.2847009000D+03 0.6266863899D-02 - 0.9286543000D+02 0.2244826165D-01 - 0.3351179000D+02 0.6849436360D-01 - 0.1304180000D+02 0.1778580324D+00 - 0.5357536000D+01 0.3535854390D+00 - 0.2279338000D+01 0.4855577089D+00 - Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 - 0.3351179000D+02 -0.1600446209D-02 - 0.1304180000D+02 -0.8977274429D-02 - 0.5357536000D+01 -0.5458720329D-01 - 0.2279338000D+01 -0.1981251639D+00 - 0.9939900000D+00 -0.7780066696D+00 - Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 - 0.4334710000D+00 0.1000000000D+01 - Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 - 0.9556600000D-01 0.1000000000D+01 - Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 - 0.4465700000D-01 0.1000000000D+01 - Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 - 0.2063300000D-01 0.1000000000D+01 - Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 - 0.1125000000D+02 0.2951723168D-01 - 0.2500000000D+01 0.2231340730D+00 - 0.6500000000D+00 0.8446157863D+00 - Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 - 0.2500000000D+00 0.1000000000D+01 - Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 - 0.1000000000D+00 0.1000000000D+01 - Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 - 0.3900000000D-01 0.1000000000D+01 - Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 - 0.1700000000D-01 0.1000000000D+01 - Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 - 0.5500000000D+00 0.1000000000D+01 - Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 - 0.2900000000D+00 0.1000000000D+01 - Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 - 0.1400000000D+00 0.1000000000D+01 - Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 - 0.6100000000D-01 0.1000000000D+01 - Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 - 0.3500000000D+00 0.1000000000D+01 - Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 - 0.2200000000D+00 0.1000000000D+01 - Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 - 0.1100000000D+00 0.1000000000D+01 - Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 - 0.3200000000D+00 0.1000000000D+01 - Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 - 0.1600000000D+00 0.1000000000D+01 - Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000 - 0.3200000000D+00 0.1000000000D+01 - There are 30 symmetry adapted cartesian basis functions of AG symmetry. - There are 10 symmetry adapted cartesian basis functions of B1G symmetry. - There are 10 symmetry adapted cartesian basis functions of B2G symmetry. - There are 10 symmetry adapted cartesian basis functions of B3G symmetry. - There are 6 symmetry adapted cartesian basis functions of AU symmetry. - There are 20 symmetry adapted cartesian basis functions of B1U symmetry. - There are 20 symmetry adapted cartesian basis functions of B2U symmetry. - There are 20 symmetry adapted cartesian basis functions of B3U symmetry. - There are 20 symmetry adapted basis functions of AG symmetry. - There are 8 symmetry adapted basis functions of B1G symmetry. - There are 8 symmetry adapted basis functions of B2G symmetry. - There are 8 symmetry adapted basis functions of B3G symmetry. - There are 5 symmetry adapted basis functions of AU symmetry. - There are 14 symmetry adapted basis functions of B1U symmetry. - There are 14 symmetry adapted basis functions of B2U symmetry. - There are 14 symmetry adapted basis functions of B3U symmetry. - 91 basis functions, 144 primitive gaussians, 126 cartesian basis functions - 2 alpha electrons 1 beta electrons - nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.5 - (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= 91 RedAO= T EigKep= 2.98D-02 NBF= 20 8 8 8 5 14 14 14 - NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14 - Leave Link 302 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 6.4 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) - DipDrv: MaxL=1. - Leave Link 303 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.2 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+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= -7.38868504068895 - JPrj=0 DoOrth=F DoCkMO=F. - Initial guess orbital symmetries: - Occupied (A1G) (A1G) - Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) - (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) - (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) - (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) - (T2G) (T2G) (EG) (EG) (A1G) (EU) (EU) (T2U) (T2U) - (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) - (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) - (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) - (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) - The electronic state of the initial guess is 2-A1G. - Leave Link 401 at Mon Apr 1 14:05:40 2019, MaxMem= 13421772800 cpu: 20.1 - (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=25332183. - IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675 - LenX= 13419461675 LenY= 13419445358 - 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - - Cycle 1 Pass 1 IDiag 1: - E= -7.42861650993027 - DIIS: error= 2.86D-02 at cycle 1 NSaved= 1. - NSaved= 1 IEnMin= 1 EnMin= -7.42861650993027 IErMin= 1 ErrMin= 2.86D-02 - ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 6.11D-03 - IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 - Coeff-Com: 0.100D+01 - Coeff-En: 0.100D+01 - Coeff: 0.100D+01 - Gap= 0.103 Goal= None Shift= 0.000 - GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. - Damping current iteration by 5.00D-01 - RMSDP=5.62D-04 MaxDP=1.98D-02 OVMax= 2.13D-02 - - Cycle 2 Pass 1 IDiag 1: - E= -7.43053723955903 Delta-E= -0.001920729629 Rises=F Damp=T - DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. - NSaved= 2 IEnMin= 2 EnMin= -7.43053723955903 IErMin= 2 ErrMin= 1.57D-02 - ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 6.11D-03 - IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 - Coeff-Com: -0.116D+01 0.216D+01 - Coeff-En: 0.000D+00 0.100D+01 - Coeff: -0.982D+00 0.198D+01 - Gap= 0.077 Goal= None Shift= 0.000 - RMSDP=5.90D-04 MaxDP=5.42D-02 DE=-1.92D-03 OVMax= 1.77D-02 - - Cycle 3 Pass 1 IDiag 1: - E= -7.43268603270307 Delta-E= -0.002148793144 Rises=F Damp=F - DIIS: error= 9.01D-04 at cycle 3 NSaved= 3. - NSaved= 3 IEnMin= 3 EnMin= -7.43268603270307 IErMin= 3 ErrMin= 9.01D-04 - ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 1.79D-03 - IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 - Coeff-Com: -0.198D+00 0.339D+00 0.859D+00 - Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.196D+00 0.336D+00 0.861D+00 - Gap= 0.078 Goal= None Shift= 0.000 - RMSDP=4.55D-04 MaxDP=4.61D-02 DE=-2.15D-03 OVMax= 1.46D-02 - - Cycle 4 Pass 1 IDiag 1: - E= -7.43272145809341 Delta-E= -0.000035425390 Rises=F Damp=F - DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. - NSaved= 4 IEnMin= 4 EnMin= -7.43272145809341 IErMin= 4 ErrMin= 1.42D-04 - ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 7.67D-06 - IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 - Coeff-Com: -0.368D-02 0.594D-02-0.658D-01 0.106D+01 - Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - Coeff: -0.368D-02 0.593D-02-0.657D-01 0.106D+01 - Gap= 0.078 Goal= None Shift= 0.000 - RMSDP=6.87D-05 MaxDP=7.07D-03 DE=-3.54D-05 OVMax= 1.38D-03 - - Cycle 5 Pass 1 IDiag 1: - E= -7.43272228024955 Delta-E= -0.000000822156 Rises=F Damp=F - DIIS: error= 1.92D-05 at cycle 5 NSaved= 5. - NSaved= 5 IEnMin= 5 EnMin= -7.43272228024955 IErMin= 5 ErrMin= 1.92D-05 - ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 3.02D-07 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01 - Coeff: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01 - Gap= 0.078 Goal= None Shift= 0.000 - RMSDP=6.64D-06 MaxDP=4.28D-04 DE=-8.22D-07 OVMax= 3.76D-04 - - Cycle 6 Pass 1 IDiag 1: - E= -7.43272230661999 Delta-E= -0.000000026370 Rises=F Damp=F - DIIS: error= 2.92D-06 at cycle 6 NSaved= 6. - NSaved= 6 IEnMin= 6 EnMin= -7.43272230661999 IErMin= 6 ErrMin= 2.92D-06 - ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 5.14D-09 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01 - Coeff: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01 - Gap= 0.078 Goal= None Shift= 0.000 - RMSDP=7.94D-07 MaxDP=5.22D-05 DE=-2.64D-08 OVMax= 4.51D-05 - - Cycle 7 Pass 1 IDiag 1: - E= -7.43272230704703 Delta-E= -0.000000000427 Rises=F Damp=F - DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -7.43272230704703 IErMin= 7 ErrMin= 1.58D-07 - ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 9.80D-11 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01 - Coeff-Com: 0.105D+01 - Coeff: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01 - Coeff: 0.105D+01 - Gap= 0.078 Goal= None Shift= 0.000 - RMSDP=6.02D-08 MaxDP=3.68D-06 DE=-4.27D-10 OVMax= 3.36D-06 - - Cycle 8 Pass 1 IDiag 1: - E= -7.43272230704890 Delta-E= -0.000000000002 Rises=F Damp=F - DIIS: error= 1.06D-08 at cycle 8 NSaved= 8. - NSaved= 8 IEnMin= 8 EnMin= -7.43272230704890 IErMin= 8 ErrMin= 1.06D-08 - ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 3.16D-13 - IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - Coeff-Com: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02 - Coeff-Com: -0.118D+00 0.111D+01 - Coeff: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02 - Coeff: -0.118D+00 0.111D+01 - Gap= 0.078 Goal= None Shift= 0.000 - RMSDP=3.62D-09 MaxDP=2.31D-07 DE=-1.87D-12 OVMax= 1.96D-07 - - SCF Done: E(ROHF) = -7.43272230705 A.U. after 8 cycles - NFock= 8 Conv=0.36D-08 -V/T= 2.0000 - = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 - = 0.000000000000E+00 - KE= 7.432732520142D+00 PE=-1.714637643117D+01 EE= 2.280921603977D+00 - Annihilation of the first spin contaminant: - S**2 before annihilation 0.7500, after 0.7500 - Leave Link 502 at Mon Apr 1 14:05:52 2019, MaxMem= 13421772800 cpu: 274.9 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) - Windowed orbitals will be sorted by symmetry type. - GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 0.5000 = 0.7500 S= 0.5000 - ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 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 8.03D-04 - Largest core mixing into a valence orbital is 2.51D-04 - Range of M.O.s used for correlation: 2 91 - NBasis= 91 NAE= 2 NBE= 1 NFC= 1 NFV= 0 - NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90 - *** There is no correlation energy for this system *** - Singles contribution to E2= -0.3362596595D-10 - Leave Link 801 at Mon Apr 1 14:05:58 2019, MaxMem= 13421772800 cpu: 142.0 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) - Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. - Semi-Direct transformation. - ModeAB= 2 MOrb= 1 LenV= 13421242341 - LASXX= 45667 LTotXX= 45667 LenRXX= 45667 - LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090 - NonZer= 776790 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2338621 - MaxDsk= -1 SrtSym= F ITran= 4 - DoSDTr: NPSUse= 24 - JobTyp=1 Pass 1: I= 1 to 1. - (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 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1000000000D+01 - E2 = -0.3362596595D-10 EUMP2 = -0.74327223070825D+01 - Leave Link 804 at Mon Apr 1 14:06:00 2019, MaxMem= 13421772800 cpu: 38.5 - (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) - CIDS: MDV= 13421772800. - Frozen-core window: NFC= 1 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=25232586. - 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - Petite list used in FoFCou. - CCSD(T) - ======= - Iterations= 50 Convergence= 0.100D-06 - Iteration Nr. 1 - ********************** - Illegal file or unit passed to FileIO. - FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140108416667144 - - - dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 - defal = F LstWrd = 7798784 FType=2 FMxFil=10000 - - Number 0 0 0 5 7 15 - Base 4603513 4521984 5898240 4128768 4980736 4129897 - End 4653056 4582045 7798784 4129897 4981364 4174435 - End1 4653056 4582045 7798784 4129897 4981364 4174435 - Wr Pntr 4603513 4521984 5898240 4128768 4980736 4174435 - Rd Pntr 4604642 4521984 5898240 4129897 4981364 4174435 - Length 49543 60061 1900544 1129 628 44538 - - Number 16 25 30 110 201 203 - Base 4981364 3997696 4194304 4063232 4128768 4980736 - End 5028651 3997785 4194393 4063321 4174435 5700826 - End1 5028651 4063232 4259840 4128768 4194304 5701632 - Wr Pntr 4981364 3997696 4194393 4063232 4128768 4980736 - Rd Pntr 5028651 3997785 4194393 4063232 4128768 4980736 - Length 47287 89 89 89 45667 720090 - - Number 501 502 503 507 508 514 - Base 458752 720896 983040 1048576 2621440 2818048 - End 459752 725137 983044 1048598 2621470 2822234 - End1 524288 786432 1048576 1114112 2686976 2883584 - Wr Pntr 458752 720896 983040 1048576 2621440 2818048 - Rd Pntr 458752 720896 983040 1048576 2621470 2818048 - Length 1000 4241 4 22 30 4186 - - Number 515 516 517 518 520 521 - Base 2752512 2686976 3014656 2949120 2424832 1638400 - End 2769256 2699534 3014747 2961678 2424842 1638435 - End1 2818048 2752512 3080192 3014656 2490368 1703936 - Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400 - Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400 - Length 16744 12558 91 12558 10 35 - - Number 522 523 524 526 528 530 - Base 3145728 3080192 3342336 3407872 3473408 3538944 - End 3145910 3080374 3350617 3416153 3477594 3543130 - End1 3211264 3145728 3407872 3473408 3538944 3604480 - Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 - Rd Pntr 3145910 3080192 3342336 3407872 3473408 3538944 - Length 182 182 8281 8281 4186 4186 - - Number 532 534 536 538 540 545 - Base 3735552 3211264 3801088 3866624 3932160 4390912 - End 3739738 3215450 3805274 3870810 3940441 4390940 - End1 3801088 3276800 3866624 3932160 3997696 4456448 - Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912 - Rd Pntr 3735552 3211264 3805274 3870810 3932160 4390912 - Length 4186 4186 4186 4186 8281 28 - - Number 547 548 549 551 552 559 - Base 4653056 4718592 4784128 1376256 1245184 1900544 - End 4653238 4734972 4792228 1376294 1245205 1900546 - End1 4718592 4784128 4849664 1441792 1310720 1966080 - Wr Pntr 4653056 4718592 4784128 1376256 1245184 1900544 - Rd Pntr 4653236 4718592 4784128 1376256 1245184 1900544 - Length 182 16380 8100 38 21 2 - - Number 561 562 563 564 565 569 - Base 1441792 1179648 3604480 3670016 2162688 4325376 - End 1441793 1185754 3604571 3670107 2163696 4325378 - End1 1507328 1245184 3670016 3735552 2228224 4390912 - Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376 - Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376 - Length 1 6106 91 91 1008 2 - - Number 571 577 579 580 581 582 - Base 4599327 2097152 1310720 1769472 1835008 2031616 - End 4603513 2097204 1310728 1771208 1836816 2031889 - End1 4603513 2162688 1376256 1835008 1900544 2097152 - Wr Pntr 4599327 2097152 1310720 1769472 1835008 2031616 - Rd Pntr 4599327 2097152 1310720 1769472 1835008 2031616 - Length 4186 52 8 1736 1808 273 - - Number 583 584 598 600 603 605 - Base 1966080 2228224 786432 5832704 2490368 2555904 - End 1966082 2228230 786434 5833774 2490369 2555905 - End1 2031616 2293760 851968 5898240 2555904 2621440 - Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904 - Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904 - Length 2 6 2 1070 1 1 - - Number 606 607 619 634 670 674 - Base 3276800 4456448 2293760 4582045 1703936 1114112 - End 3276982 4456628 2293957 4599327 1704366 1114153 - End1 3342336 4521984 2359296 4599327 1769472 1179648 - Wr Pntr 3276800 4456448 2293760 4582045 1703936 1114112 - Rd Pntr 3276800 4456448 2293760 4599327 1703936 1114112 - Length 182 180 197 17282 430 41 - - Number 685 694 695 698 752 760 - Base 2883584 4849664 2359296 1572864 4915200 4259840 - End 2891865 4849844 2359355 1572870 4915218 4276402 - End1 2949120 4915200 2424832 1638400 4980736 4325376 - Wr Pntr 2883584 4849664 2359296 1572864 4915200 4259840 - Rd Pntr 2883584 4849664 2359296 1572864 4915218 4259840 - Length 8281 180 59 6 18 16562 - - Number 761 989 991 992 993 994 - Base 1507328 524288 655360 589824 393216 65536 - End 1507329 544288 661922 589833 393416 65566 - End1 1572864 589824 720896 655360 458752 131072 - Wr Pntr 1507328 524288 655360 589824 393216 65536 - Rd Pntr 1507328 524288 655360 589824 393216 65536 - Length 1 20000 6562 9 200 30 - - Number 995 996 997 998 999 1001 - Base 327680 196608 262144 131072 851968 5701632 - End 327700 196808 262236 131272 954472 5701703 - End1 393216 262144 327680 196608 983040 5767168 - Wr Pntr 327680 196608 262144 131272 851968 5701632 - Rd Pntr 327680 196608 262144 131272 851968 5701632 - Length 20 200 92 200 102504 71 - - Number 2999 - Base 5767168 - End 5767257 - End1 5832704 - Wr Pntr 5767257 - Rd Pntr 5767257 - Length 89 - - - dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536 - defal = F LstWrd = 131072 FType=2 FMxFil=10000 - - Number 0 508 522 536 538 634 - Base 91602 65536 65766 83230 87416 65948 - End 131072 65566 65948 87416 91602 83230 - End1 131072 65566 65948 87416 91602 83230 - Wr Pntr 91602 65536 65766 83230 87416 65948 - Rd Pntr 91602 65536 65766 83230 87416 65948 - Length 39470 30 182 4186 4186 17282 - - Number 998 - Base 65566 - End 65766 - End1 65766 - Wr Pntr 65566 - Rd Pntr 65566 - Length 200 - - - dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536 - defal = T LstWrd = 131072 FType=2 FMxFil=10000 - - Number 0 - Base 65536 - End 131072 - End1 131072 - Wr Pntr 65536 - Rd Pntr 65536 - Length 65536 - Error termination in NtrErr: - NtrErr Called from FileIO. diff --git a/G09/Large_core/Atoms/v5z/Be.g09_zmat b/G09/Mixed_core/Atoms/v5z/Be.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/Be.g09_zmat rename to G09/Mixed_core/Atoms/v5z/Be.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/Be.inp b/G09/Mixed_core/Atoms/v5z/Be.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/Be.inp rename to G09/Mixed_core/Atoms/v5z/Be.inp diff --git a/G09/Large_core/Atoms/v5z/Be.out b/G09/Mixed_core/Atoms/v5z/Be.out similarity index 91% rename from G09/Large_core/Atoms/v5z/Be.out rename to G09/Mixed_core/Atoms/v5z/Be.out index bf18ac7..2b004c2 100644 --- a/G09/Large_core/Atoms/v5z/Be.out +++ b/G09/Mixed_core/Atoms/v5z/Be.out @@ -2,8 +2,8 @@ Input=Be.inp Output=Be.out Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-61995.inp" -scrdir="/mnt/beegfs/tmpdir/42443/" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61996. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-66179.inp" -scrdir="/mnt/beegfs/tmpdir/42474/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 66180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -81,19 +81,19 @@ %mem=100GB %nproc=24 Will use up to 24 processors via shared memory. - ------------------------------------- - #p ROCCSD(T) cc-pV5Z pop=full gfprint - ------------------------------------- + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=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; + 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 Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 2.5 + Leave Link 1 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 2.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 @@ -116,7 +116,7 @@ NQMom= 5.2880000 NMagM= -1.1779000 AtZNuc= 4.0000000 - Leave Link 101 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 1.4 + Leave Link 101 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- @@ -138,7 +138,7 @@ --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- - Leave Link 202 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 0.8 + Leave Link 202 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -229,17 +229,17 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. - Leave Link 301 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 1.5 + Leave Link 301 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.5 (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= 91 RedAO= T EigKep= 3.44D-02 NBF= 20 8 8 8 5 14 14 14 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14 - Leave Link 302 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 6.3 + Leave Link 302 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Apr 1 13:38:00 2019, MaxMem= 13421772800 cpu: 1.3 + Leave Link 303 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. @@ -266,7 +266,7 @@ (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) The electronic state of the initial guess is 1-A1G. - Leave Link 401 at Mon Apr 1 13:38:01 2019, MaxMem= 13421772800 cpu: 20.9 + Leave Link 401 at Mon Apr 1 14:51:11 2019, MaxMem= 13421772800 cpu: 19.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -356,9 +356,9 @@ RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07 Cycle 7 Pass 1 IDiag 1: - E= -14.5730109354968 Delta-E= 0.000000000000 Rises=F Damp=F + E= -14.5730109354967 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.58D-09 at cycle 7 NSaved= 7. - NSaved= 7 IEnMin= 7 EnMin= -14.5730109354968 IErMin= 7 ErrMin= 5.58D-09 + NSaved= 7 IEnMin= 7 EnMin= -14.5730109354967 IErMin= 7 ErrMin= 5.58D-09 ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00 @@ -366,7 +366,7 @@ Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00 Coeff: 0.119D+01 Gap= 0.347 Goal= None Shift= 0.000 - RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-3.23D-13 OVMax= 4.02D-08 + RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-2.95D-13 OVMax= 4.02D-08 SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0000 @@ -375,7 +375,7 @@ KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Apr 1 13:38:11 2019, MaxMem= 13421772800 cpu: 258.3 + Leave Link 502 at Mon Apr 1 14:51:22 2019, MaxMem= 13421772800 cpu: 259.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1 @@ -387,59 +387,51 @@ 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= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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 6.31D-04 - Largest core mixing into a valence orbital is 2.10D-04 - Largest valence mixing into a core orbital is 6.31D-04 - Largest core mixing into a valence orbital is 2.10D-04 - Range of M.O.s used for correlation: 2 91 - NBasis= 91 NAE= 2 NBE= 2 NFC= 1 NFV= 0 - NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89 - Singles contribution to E2= -0.6205670098D-19 - Leave Link 801 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 144.6 + Range of M.O.s used for correlation: 1 91 + NBasis= 91 NAE= 2 NBE= 2 NFC= 0 NFV= 0 + NROrb= 91 NOA= 2 NOB= 2 NVA= 89 NVB= 89 + Singles contribution to E2= -0.1272101271D-18 + Leave Link 801 at Mon Apr 1 14:51:28 2019, MaxMem= 13421772800 cpu: 142.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. - ModeAB= 2 MOrb= 1 LenV= 13421241475 - LASXX= 45667 LTotXX= 45667 LenRXX= 45667 - LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090 - NonZer= 776790 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2338621 + ModeAB= 2 MOrb= 2 LenV= 13421238480 + LASXX= 94149 LTotXX= 94149 LenRXX= 94149 + LTotAB= 98848 MaxLAS= 1456182 LenRXY= 1456182 + NonZer= 1570842 LenScr= 2883584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4433915 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 - JobTyp=1 Pass 1: I= 1 to 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= 1 LenV= 13421241475 - LASXX= 45667 LTotXX= 45667 LenRXX= 45667 - LTotAB= 46749 MaxLAS= 720090 LenRXY= 720090 - NonZer= 776790 LenScr= 1572864 LnRSAI= 0 - LnScr1= 0 LExtra= 0 Total= 2338621 + ModeAB= 2 MOrb= 2 LenV= 13421238480 + LASXX= 94149 LTotXX= 94149 LenRXX= 1456182 + LTotAB= 94107 MaxLAS= 1456182 LenRXY= 94107 + NonZer= 1570842 LenScr= 2883584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4433873 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 - JobTyp=2 Pass 1: I= 1 to 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 = 0.0000000000D+00 E2= 0.0000000000D+00 - alpha-beta T2 = 0.2892213089D-01 E2= -0.2988604990D-01 - beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 - ANorm= 0.1014357990D+01 - E2 = -0.2988604990D-01 EUMP2 = -0.14602896985400D+02 + alpha-alpha T2 = 0.7193820984D-04 E2= -0.6261552881D-03 + alpha-beta T2 = 0.3029635179D-01 E2= -0.5374518318D-01 + beta-beta T2 = 0.7193820984D-04 E2= -0.6261552881D-03 + ANorm= 0.1015106018D+01 + E2 = -0.5499749375D-01 EUMP2 = -0.14628008429251D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 - E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14602896985D+02 - Leave Link 804 at Mon Apr 1 13:38:21 2019, MaxMem= 13421772800 cpu: 77.7 + E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14628008429D+02 + Leave Link 804 at Mon Apr 1 14:51:32 2019, MaxMem= 13421772800 cpu: 91.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. - Frozen-core window: NFC= 1 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. @@ -454,115 +446,155 @@ Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - MP4(R+Q)= 0.84585901D-02 + 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)= 0.10560211D-01 Maximum subspace dimension= 5 - Norm of the A-vectors is 5.8908626D-03 conv= 1.00D-05. - RLE energy= -0.0290459783 - E3= -0.75942219D-02 EROMP3= -0.14610491207D+02 - E4(SDQ)= -0.42610189D-02 ROMP4(SDQ)= -0.14614752226D+02 + Norm of the A-vectors is 7.0032030D-03 conv= 1.00D-05. + RLE energy= -0.0539877035 + E3= -0.95315340D-02 EROMP3= -0.14637539963D+02 + E4(SDQ)= -0.42361742D-02 ROMP4(SDQ)= -0.14641776138D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: - DE(Corr)= -0.29021682E-01 E(Corr)= -14.602032617 - NORM(A)= 0.10134462D+01 + DE(Corr)= -0.53968816E-01 E(Corr)= -14.626979752 + NORM(A)= 0.10140579D+01 Iteration Nr. 2 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.2884453D-02 conv= 1.00D-05. - RLE energy= -0.0293334968 - DE(Corr)= -0.36354632E-01 E(CORR)= -14.609365567 Delta=-7.33D-03 - NORM(A)= 0.10138313D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.7344996D-02 conv= 1.00D-05. + RLE energy= -0.0548854460 + DE(Corr)= -0.63208104E-01 E(CORR)= -14.636219039 Delta=-9.24D-03 + NORM(A)= 0.10150003D+01 Iteration Nr. 3 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.1681805D-02 conv= 1.00D-05. - RLE energy= -0.1508334714 - DE(Corr)= -0.36531629E-01 E(CORR)= -14.609542564 Delta=-1.77D-04 - NORM(A)= 0.16686421D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.3878732D-02 conv= 1.00D-05. + RLE energy= -0.0576206639 + DE(Corr)= -0.63650347E-01 E(CORR)= -14.636661282 Delta=-4.42D-04 + NORM(A)= 0.10185016D+01 Iteration Nr. 4 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 6.0082743D-01 conv= 1.00D-05. - RLE energy= -0.0522345025 - DE(Corr)= -0.87363836E-01 E(CORR)= -14.660374771 Delta=-5.08D-02 - NORM(A)= 0.10695953D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.3138969D-02 conv= 1.00D-05. + RLE energy= 15.3605902116 + DE(Corr)= -0.65019851E-01 E(CORR)= -14.638030787 Delta=-1.37D-03 + NORM(A)= 0.72463849D+02 Iteration Nr. 5 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 2.9195132D-02 conv= 1.00D-05. - RLE energy= -0.0391668073 - DE(Corr)= -0.49747407E-01 E(CORR)= -14.622758342 Delta= 3.76D-02 - NORM(A)= 0.10316276D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.3399377D+03 conv= 1.00D-05. + RLE energy= -0.0663200148 + DE(Corr)= 5967.9889 E(CORR)= 5953.4158940 Delta= 5.97D+03 + NORM(A)= 0.10334080D+01 Iteration Nr. 6 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 3.0458492D-02 conv= 1.00D-05. - RLE energy= -0.0464157250 - DE(Corr)= -0.42285598E-01 E(CORR)= -14.615296534 Delta= 7.46D-03 - NORM(A)= 0.10505079D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.8405256D-02 conv= 1.00D-05. + RLE energy= -0.0722050484 + DE(Corr)= -0.69404004E-01 E(CORR)= -14.642414940 Delta=-5.97D+03 + NORM(A)= 0.10464632D+01 Iteration Nr. 7 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.5839896D-03 conv= 1.00D-05. - RLE energy= -0.0458956540 - DE(Corr)= -0.46252328E-01 E(CORR)= -14.619263264 Delta=-3.97D-03 - NORM(A)= 0.10489895D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1013834D-02 conv= 1.00D-05. + RLE energy= -0.0719970336 + DE(Corr)= -0.72282716E-01 E(CORR)= -14.645293652 Delta=-2.88D-03 + NORM(A)= 0.10459125D+01 Iteration Nr. 8 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 7.9107092D-04 conv= 1.00D-05. - RLE energy= -0.0461033621 - DE(Corr)= -0.45979202E-01 E(CORR)= -14.618990138 Delta= 2.73D-04 - NORM(A)= 0.10495897D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1486760D-02 conv= 1.00D-05. + RLE energy= -0.0720716152 + DE(Corr)= -0.72181956E-01 E(CORR)= -14.645192892 Delta= 1.01D-04 + NORM(A)= 0.10460932D+01 Iteration Nr. 9 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.7133437D-04 conv= 1.00D-05. - RLE energy= -0.0460617165 - DE(Corr)= -0.46084568E-01 E(CORR)= -14.619095504 Delta=-1.05D-04 - NORM(A)= 0.10494705D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1472349D-02 conv= 1.00D-05. + RLE energy= -0.0720602882 + DE(Corr)= -0.72213417E-01 E(CORR)= -14.645224352 Delta=-3.15D-05 + NORM(A)= 0.10460699D+01 Iteration Nr. 10 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.8356536D-05 conv= 1.00D-05. - RLE energy= -0.0460654974 - DE(Corr)= -0.46063499E-01 E(CORR)= -14.619074435 Delta= 2.11D-05 - NORM(A)= 0.10494818D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.1533078D-02 conv= 1.00D-05. + RLE energy= -0.0725482285 + DE(Corr)= -0.72208602E-01 E(CORR)= -14.645219538 Delta= 4.81D-06 + NORM(A)= 0.10480348D+01 Iteration Nr. 11 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 8.2526514D-07 conv= 1.00D-05. - RLE energy= -0.0460654542 - DE(Corr)= -0.46065484E-01 E(CORR)= -14.619076419 Delta=-1.98D-06 - NORM(A)= 0.10494816D+01 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 2.7883781D-03 conv= 1.00D-05. + RLE energy= -0.0727605034 + DE(Corr)= -0.72631237E-01 E(CORR)= -14.645642173 Delta=-4.23D-04 + NORM(A)= 0.10487390D+01 Iteration Nr. 12 ********************** - DD1Dir will call FoFMem 1 times, MxPair= 2 - NAB= 1 NAA= 0 NBB= 0. - Norm of the A-vectors is 1.2432426D-07 conv= 1.00D-05. - RLE energy= -0.0460654603 - DE(Corr)= -0.46065459E-01 E(CORR)= -14.619076394 Delta= 2.55D-08 - NORM(A)= 0.10494817D+01 - CI/CC converged in 12 iterations to DelEn= 2.55D-08 Conv= 1.00D-07 ErrA1= 1.24D-07 Conv= 1.00D-05 - Largest amplitude= 9.39D-02 - Time for triples= 0.04 seconds. - T4(CCSD)= 0.00000000D+00 - T5(CCSD)= 0.00000000D+00 - CCSD(T)= -0.14619076394D+02 + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 3.4515267D-04 conv= 1.00D-05. + RLE energy= -0.0727110952 + DE(Corr)= -0.72726866E-01 E(CORR)= -14.645737802 Delta=-9.56D-05 + NORM(A)= 0.10486617D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 7.0536921D-05 conv= 1.00D-05. + RLE energy= -0.0727168303 + DE(Corr)= -0.72714971E-01 E(CORR)= -14.645725906 Delta= 1.19D-05 + NORM(A)= 0.10486760D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.7503271D-05 conv= 1.00D-05. + RLE energy= -0.0727176723 + DE(Corr)= -0.72717293E-01 E(CORR)= -14.645728228 Delta=-2.32D-06 + NORM(A)= 0.10486788D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 4.3872131D-06 conv= 1.00D-05. + RLE energy= -0.0727180553 + DE(Corr)= -0.72717865E-01 E(CORR)= -14.645728801 Delta=-5.72D-07 + NORM(A)= 0.10486799D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 6.1820129D-07 conv= 1.00D-05. + RLE energy= -0.0727180629 + DE(Corr)= -0.72718061E-01 E(CORR)= -14.645728996 Delta=-1.96D-07 + NORM(A)= 0.10486799D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 10 + NAB= 4 NAA= 1 NBB= 1. + Norm of the A-vectors is 1.5948413D-07 conv= 1.00D-05. + RLE energy= -0.0727180390 + DE(Corr)= -0.72718051E-01 E(CORR)= -14.645728986 Delta= 1.01D-08 + NORM(A)= 0.10486798D+01 + CI/CC converged in 17 iterations to DelEn= 1.01D-08 Conv= 1.00D-07 ErrA1= 1.59D-07 Conv= 1.00D-05 + Largest amplitude= 9.20D-02 + Time for triples= 3664.03 seconds. + T4(CCSD)= -0.57347823D-03 + T5(CCSD)= 0.10637740D-04 + CCSD(T)= -0.14646291827D+02 Discarding MO integrals. - Leave Link 913 at Mon Apr 1 13:38:32 2019, MaxMem= 13421772800 cpu: 248.8 + Leave Link 913 at Mon Apr 1 14:54:31 2019, MaxMem= 13421772800 cpu: 4130.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. @@ -575,16 +607,15 @@ Orbital symmetries: Occupied (A1G) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) - (T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) + (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) - (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (?B) - (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?A) (?A) - (A2U) (?A) (?A) (?A) (?A) (A1G) (T2G) (T2G) (T2G) - (EG) (EG) (EU) (?C) (?C) (?C) (?C) (?C) (?C) (EU) - (?C) (?C) (?C) (T1U) (T1U) (T1U) (T2G) (T2G) (?B) - (T2G) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) - (?A) (?A) (A2U) (?A) (T2G) (T2G) (T2G) (EG) (EG) - (A1G) + (EG) (T2G) (T2G) (T1U) (T1U) (T1U) (?B) (?B) (T2G) + (?B) (T2G) (?B) (?B) (?B) (T2G) (?A) (?A) (A2U) + (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) + (EG) (?C) (?C) (?C) (?C) (?C) (EU) (?C) (EU) (?C) + (?C) (?C) (T1U) (T1U) (T1U) (?B) (?B) (?B) (T2G) + (?B) (?B) (T2G) (?B) (T2G) (?A) (?A) (?A) (?A) + (?A) (A2U) (?A) (T2G) (EG) (T2G) (T2G) (EG) (A1G) The electronic state is 1-A1G. 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(T2G)--V (EG)--V (T2G)--V (T2G)--V (T1U)--V + (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V Eigenvalues -- 0.39795 0.39795 0.39795 0.39795 0.45168 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -818,26 +849,26 @@ 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 -1.13550 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 12D 0 0.00000 0.00590 0.00000 0.00000 0.00000 - 23 12D+1 -0.04167 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00629 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 -0.04167 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.04167 0.00000 - 25 12D+2 0.00000 -0.04125 0.00000 0.00000 0.00000 - 26 12D-2 0.00000 0.00000 -0.04167 0.00000 0.00000 - 27 13D 0 0.00000 -0.02831 0.00000 0.00000 0.00000 - 28 13D+1 0.19980 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 -0.04119 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 -0.04167 0.00000 0.00000 0.00000 + 27 13D 0 -0.03015 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.19980 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.19980 0.00000 - 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(T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V + (T2G)--V (EG)--V (T2G)--V (T2G)--V (EG)--V Eigenvalues -- 7.28619 7.28619 7.28619 7.28619 7.28619 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -2228,26 +2259,26 @@ 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 - 22 12D 0 0.00000 0.00000 0.00000 -1.54192 -1.13003 + 22 12D 0 0.00000 -1.90393 0.00000 0.00000 -0.17179 23 12D+1 -1.91167 0.00000 0.00000 0.00000 0.00000 - 24 12D-1 0.00000 0.00000 -1.91167 0.00000 0.00000 - 25 12D+2 0.00000 0.00000 0.00000 1.13003 -1.54192 - 26 12D-2 0.00000 -1.91167 0.00000 0.00000 0.00000 - 27 13D 0 0.00000 0.00000 0.00000 1.83096 1.34186 + 24 12D-1 0.00000 0.00000 0.00000 -1.91167 0.00000 + 25 12D+2 0.00000 0.17179 0.00000 0.00000 -1.90393 + 26 12D-2 0.00000 0.00000 -1.91167 0.00000 0.00000 + 27 13D 0 0.00000 2.26084 0.00000 0.00000 0.20399 28 13D+1 2.27002 0.00000 0.00000 0.00000 0.00000 - 29 13D-1 0.00000 0.00000 2.27002 0.00000 0.00000 - 30 13D+2 0.00000 0.00000 0.00000 -1.34186 1.83096 - 31 13D-2 0.00000 2.27002 0.00000 0.00000 0.00000 - 32 14D 0 0.00000 0.00000 0.00000 -1.08021 -0.79166 + 29 13D-1 0.00000 0.00000 0.00000 2.27002 0.00000 + 30 13D+2 0.00000 -0.20399 0.00000 0.00000 2.26084 + 31 13D-2 0.00000 0.00000 2.27002 0.00000 0.00000 + 32 14D 0 0.00000 -1.33383 0.00000 0.00000 -0.12035 33 14D+1 -1.33924 0.00000 0.00000 0.00000 0.00000 - 34 14D-1 0.00000 0.00000 -1.33924 0.00000 0.00000 - 35 14D+2 0.00000 0.00000 0.00000 0.79166 -1.08021 - 36 14D-2 0.00000 -1.33924 0.00000 0.00000 0.00000 - 37 15D 0 0.00000 0.00000 0.00000 0.35335 0.25896 + 34 14D-1 0.00000 0.00000 0.00000 -1.33924 0.00000 + 35 14D+2 0.00000 0.12035 0.00000 0.00000 -1.33383 + 36 14D-2 0.00000 0.00000 -1.33924 0.00000 0.00000 + 37 15D 0 0.00000 0.43631 0.00000 0.00000 0.03937 38 15D+1 0.43808 0.00000 0.00000 0.00000 0.00000 - 39 15D-1 0.00000 0.00000 0.43808 0.00000 0.00000 - 40 15D+2 0.00000 0.00000 0.00000 -0.25896 0.35335 - 41 15D-2 0.00000 0.43808 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.43808 0.00000 + 40 15D+2 0.00000 -0.03937 0.00000 0.00000 0.43631 + 41 15D-2 0.00000 0.00000 0.43808 0.00000 0.00000 42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 @@ -5201,9 +5232,9 @@ XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-3.363519933877D+01 KE= 1.457303145161D+01 Symmetry AG KE= 1.457303145161D+01 - Symmetry B1G KE= 3.912694892984D-61 - Symmetry B2G KE= 4.112018871222D-61 - Symmetry B3G KE= 3.553039957060D-61 + Symmetry B1G KE= 5.754766373505D-61 + Symmetry B2G KE= 5.726480956130D-61 + Symmetry B3G KE= 6.207381301283D-61 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 0.000000000000D+00 Symmetry B2U KE= 0.000000000000D+00 @@ -5220,8 +5251,8 @@ 8 (T1U)--V 0.144232 0.312801 9 (T1U)--V 0.144232 0.312801 10 (EG)--V 0.397948 0.464178 - 11 (T2G)--V 0.397948 0.464178 - 12 (EG)--V 0.397948 0.464178 + 11 (EG)--V 0.397948 0.464178 + 12 (T2G)--V 0.397948 0.464178 13 (T2G)--V 0.397948 0.464178 14 (T2G)--V 0.397948 0.464178 15 (T1U)--V 0.451675 0.748648 @@ -5237,21 +5268,21 @@ 25 V 0.809514 0.861659 26 (EG)--V 1.193368 1.429298 27 (T2G)--V 1.193368 1.429298 - 28 (T2G)--V 1.193368 1.429298 + 28 (EG)--V 1.193368 1.429298 29 (T2G)--V 1.193368 1.429298 - 30 (EG)--V 1.193368 1.429298 + 30 (T2G)--V 1.193368 1.429298 31 (T1U)--V 1.211837 1.841323 32 (T1U)--V 1.211837 1.841323 33 (T1U)--V 1.211837 1.841323 - 34 (T2G)--V 1.539503 1.606822 + 34 V 1.539503 1.606822 35 V 1.539503 1.606822 - 36 V 1.539503 1.606822 - 37 (T2G)--V 1.539503 1.606822 - 38 V 1.539503 1.606822 + 36 (T2G)--V 1.539503 1.606822 + 37 V 1.539503 1.606822 + 38 (T2G)--V 1.539503 1.606822 39 V 1.539503 1.606822 40 V 1.539503 1.606822 - 41 (T2G)--V 1.539503 1.606822 - 42 V 1.539503 1.606822 + 41 V 1.539503 1.606822 + 42 (T2G)--V 1.539503 1.606822 43 V 2.040831 2.212217 44 V 2.040831 2.212217 45 (A2U)--V 2.040831 2.212217 @@ -5260,17 +5291,17 @@ 48 V 2.040831 2.212217 49 V 2.040831 2.212217 50 (A1G)--V 2.948788 5.672008 - 51 (T2G)--V 3.009013 3.565467 + 51 (EG)--V 3.009013 3.565467 52 (T2G)--V 3.009013 3.565467 53 (T2G)--V 3.009013 3.565467 - 54 (EG)--V 3.009013 3.565467 + 54 (T2G)--V 3.009013 3.565467 55 (EG)--V 3.009013 3.565467 - 56 (EU)--V 3.167383 3.315000 + 56 V 3.167383 3.315000 57 V 3.167383 3.315000 58 V 3.167383 3.315000 59 V 3.167383 3.315000 60 V 3.167383 3.315000 - 61 V 3.167383 3.315000 + 61 (EU)--V 3.167383 3.315000 62 V 3.167383 3.315000 63 (EU)--V 3.167383 3.315000 64 V 3.167383 3.315000 @@ -5279,15 +5310,15 @@ 67 (T1U)--V 3.792249 6.155448 68 (T1U)--V 3.792249 6.155448 69 (T1U)--V 3.792249 6.155448 - 70 (T2G)--V 3.871554 4.165116 - 71 (T2G)--V 3.871554 4.165116 + 70 V 3.871554 4.165116 + 71 V 3.871554 4.165116 72 V 3.871554 4.165116 73 (T2G)--V 3.871554 4.165116 74 V 3.871554 4.165116 75 V 3.871554 4.165116 - 76 V 3.871554 4.165116 + 76 (T2G)--V 3.871554 4.165116 77 V 3.871554 4.165116 - 78 V 3.871554 4.165116 + 78 (T2G)--V 3.871554 4.165116 79 V 4.330861 4.827757 80 V 4.330861 4.827757 81 V 4.330861 4.827757 @@ -5296,9 +5327,9 @@ 84 (A2U)--V 4.330861 4.827757 85 V 4.330861 4.827757 86 (T2G)--V 7.286185 8.702295 - 87 (T2G)--V 7.286185 8.702295 + 87 (EG)--V 7.286185 8.702295 88 (T2G)--V 7.286185 8.702295 - 89 (EG)--V 7.286185 8.702295 + 89 (T2G)--V 7.286185 8.702295 90 (EG)--V 7.286185 8.702295 91 (A1G)--V 16.901017 33.249453 Total kinetic energy from orbitals= 1.457303145161D+01 @@ -5331,16 +5362,21 @@ --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. - Leave Link 601 at Mon Apr 1 13:38:32 2019, MaxMem= 13421772800 cpu: 10.0 + Leave Link 601 at Mon Apr 1 14:54:32 2019, MaxMem= 13421772800 cpu: 9.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\CC-pV5Z\Be1\LOOS\01-Apr-2019\0\\# - p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\Be\\Version=ES64L-G09Rev - D.01\State=1-A1G\HF=-14.5730109\MP2=-14.602897\MP3=-14.6104912\PUHF=-1 - 4.5730109\PMP2-0=-14.602897\MP4SDQ=-14.6147522\CCSD=-14.6190764\CCSD(T - )=-14.6190764\RMSD=1.497e-09\PG=OH [O(Be1)]\\@ + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\Be1\LOOS\01-Apr-2019\0\\ + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0,1 + \Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5730109\MP2=-14.62800 + 84\MP3=-14.63754\PUHF=-14.5730109\PMP2-0=-14.6280084\MP4SDQ=-14.641776 + 1\CCSD=-14.645729\CCSD(T)=-14.6462918\RMSD=1.497e-09\PG=OH [O(Be1)]\\@ - EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. - Job cpu time: 0 days 0 hours 13 minutes 2.3 seconds. - File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 - Normal termination of Gaussian 09 at Mon Apr 1 13:38:32 2019. + ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE + ASKING FOR A BEAUTIFUL AND MODEST WIFE ... + WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. + + -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING + GERALD M. WEINBERG + Job cpu time: 0 days 1 hours 17 minutes 50.0 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 14:54:32 2019. diff --git a/G09/Large_core/Atoms/v5z/C.g09_zmat b/G09/Mixed_core/Atoms/v5z/C.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/C.g09_zmat rename to G09/Mixed_core/Atoms/v5z/C.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/C.inp b/G09/Mixed_core/Atoms/v5z/C.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/C.inp rename to G09/Mixed_core/Atoms/v5z/C.inp diff --git a/G09/Large_core/Atoms/v5z/C.out b/G09/Mixed_core/Atoms/v5z/C.out similarity index 100% rename from G09/Large_core/Atoms/v5z/C.out rename to G09/Mixed_core/Atoms/v5z/C.out diff --git a/G09/Large_core/Atoms/v5z/Cl.g09_zmat b/G09/Mixed_core/Atoms/v5z/Cl.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/Cl.g09_zmat rename to G09/Mixed_core/Atoms/v5z/Cl.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/Cl.inp b/G09/Mixed_core/Atoms/v5z/Cl.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/Cl.inp rename to G09/Mixed_core/Atoms/v5z/Cl.inp diff --git a/G09/Large_core/Atoms/v5z/Cl.out b/G09/Mixed_core/Atoms/v5z/Cl.out similarity index 100% rename from G09/Large_core/Atoms/v5z/Cl.out rename to G09/Mixed_core/Atoms/v5z/Cl.out diff --git a/G09/Large_core/Atoms/v5z/F.g09_zmat b/G09/Mixed_core/Atoms/v5z/F.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/F.g09_zmat rename to G09/Mixed_core/Atoms/v5z/F.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/F.inp b/G09/Mixed_core/Atoms/v5z/F.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/F.inp rename to G09/Mixed_core/Atoms/v5z/F.inp diff --git a/G09/Large_core/Atoms/v5z/F.out b/G09/Mixed_core/Atoms/v5z/F.out similarity index 100% rename from G09/Large_core/Atoms/v5z/F.out rename to G09/Mixed_core/Atoms/v5z/F.out diff --git a/G09/Large_core/Atoms/v5z/H.g09_zmat b/G09/Mixed_core/Atoms/v5z/H.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/H.g09_zmat rename to G09/Mixed_core/Atoms/v5z/H.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/H.inp b/G09/Mixed_core/Atoms/v5z/H.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/H.inp rename to G09/Mixed_core/Atoms/v5z/H.inp diff --git a/G09/Large_core/Atoms/v5z/H.out b/G09/Mixed_core/Atoms/v5z/H.out similarity index 100% rename from G09/Large_core/Atoms/v5z/H.out rename to G09/Mixed_core/Atoms/v5z/H.out diff --git a/G09/Large_core/Atoms/v5z/Li.g09_zmat b/G09/Mixed_core/Atoms/v5z/Li.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/Li.g09_zmat rename to G09/Mixed_core/Atoms/v5z/Li.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/Li.inp b/G09/Mixed_core/Atoms/v5z/Li.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/Li.inp rename to G09/Mixed_core/Atoms/v5z/Li.inp diff --git a/G09/Mixed_core/Atoms/v5z/Li.out b/G09/Mixed_core/Atoms/v5z/Li.out new file mode 100644 index 0000000..a17a67f --- /dev/null +++ b/G09/Mixed_core/Atoms/v5z/Li.out @@ -0,0 +1,5322 @@ + Entering Gaussian System, Link 0=g09 + Input=Li.inp + Output=Li.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-67827.inp" -scrdir="/mnt/beegfs/tmpdir/42474/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67828. + + 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 + 1-Apr-2019 + ****************************************** + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + ------------------------------------------------------------- + #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint + ------------------------------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=3,11=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 Mon Apr 1 15:29:13 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Li + + NAtoms= 1 NQM= 1 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 + IAtWgt= 7 + AtmWgt= 7.0160045 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= -4.0100000 + NMagM= 3.2564240 + AtZNuc= 3.0000000 + Leave Link 101 at Mon Apr 1 15:29:13 2019, MaxMem= 13421772800 cpu: 1.3 + (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 + --------------------------------------------------------------------- + Stoichiometry Li(2) + Framework group OH[O(Li)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 15:29:13 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pV5Z (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 41 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.2949300000D+05 0.3331501659D-04 + 0.4417101000D+04 0.2860859911D-03 + 0.1005223000D+04 0.1504522036D-02 + 0.2847009000D+03 0.6266863899D-02 + 0.9286543000D+02 0.2244826165D-01 + 0.3351179000D+02 0.6849436360D-01 + 0.1304180000D+02 0.1778580324D+00 + 0.5357536000D+01 0.3535854390D+00 + 0.2279338000D+01 0.4855577089D+00 + Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.3351179000D+02 -0.1600446209D-02 + 0.1304180000D+02 -0.8977274429D-02 + 0.5357536000D+01 -0.5458720329D-01 + 0.2279338000D+01 -0.1981251639D+00 + 0.9939900000D+00 -0.7780066696D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.4334710000D+00 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9556600000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4465700000D-01 0.1000000000D+01 + Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.2063300000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.1125000000D+02 0.2951723168D-01 + 0.2500000000D+01 0.2231340730D+00 + 0.6500000000D+00 0.8446157863D+00 + Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.2500000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.3900000000D-01 0.1000000000D+01 + Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.1700000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.2900000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.1400000000D+00 0.1000000000D+01 + Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.6100000000D-01 0.1000000000D+01 + Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.3500000000D+00 0.1000000000D+01 + Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.2200000000D+00 0.1000000000D+01 + Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.1100000000D+00 0.1000000000D+01 + Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.3200000000D+00 0.1000000000D+01 + Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.1600000000D+00 0.1000000000D+01 + Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000 + 0.3200000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of B1U symmetry. + There are 20 symmetry adapted cartesian basis functions of B2U symmetry. + There are 20 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 14 symmetry adapted basis functions of B1U symmetry. + There are 14 symmetry adapted basis functions of B2U symmetry. + There are 14 symmetry adapted basis functions of B3U symmetry. + 91 basis functions, 144 primitive gaussians, 126 cartesian basis functions + 2 alpha electrons 1 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 15:29:13 2019, MaxMem= 13421772800 cpu: 1.5 + (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= 91 RedAO= T EigKep= 2.98D-02 NBF= 20 8 8 8 5 14 14 14 + NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14 + Leave Link 302 at Mon Apr 1 15:29:13 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 15:29:13 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+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= -7.38868504068895 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) + (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (A1G) (EU) (EU) (T2U) (T2U) + (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G) + (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 2-A1G. + Leave Link 401 at Mon Apr 1 15:29:14 2019, MaxMem= 13421772800 cpu: 19.5 + (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=25332183. + IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675 + LenX= 13419461675 LenY= 13419445358 + 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.42861650993027 + DIIS: error= 2.86D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.42861650993027 IErMin= 1 ErrMin= 2.86D-02 + ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 6.11D-03 + IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.103 Goal= None Shift= 0.000 + GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.62D-04 MaxDP=1.98D-02 OVMax= 2.13D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -7.43053723955902 Delta-E= -0.001920729629 Rises=F Damp=T + DIIS: error= 1.57D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.43053723955902 IErMin= 2 ErrMin= 1.57D-02 + ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 6.11D-03 + IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.982D+00 0.198D+01 + Gap= 0.077 Goal= None Shift= 0.000 + RMSDP=5.90D-04 MaxDP=5.42D-02 DE=-1.92D-03 OVMax= 1.77D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.43268603270308 Delta-E= -0.002148793144 Rises=F Damp=F + DIIS: error= 9.01D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.43268603270308 IErMin= 3 ErrMin= 9.01D-04 + ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 1.79D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 + Coeff-Com: -0.198D+00 0.339D+00 0.859D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.196D+00 0.336D+00 0.861D+00 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=4.55D-04 MaxDP=4.61D-02 DE=-2.15D-03 OVMax= 1.46D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.43272145809343 Delta-E= -0.000035425390 Rises=F Damp=F + DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.43272145809343 IErMin= 4 ErrMin= 1.42D-04 + ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 7.67D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 + Coeff-Com: -0.368D-02 0.594D-02-0.658D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.368D-02 0.593D-02-0.657D-01 0.106D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=6.87D-05 MaxDP=7.07D-03 DE=-3.54D-05 OVMax= 1.38D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.43272228024958 Delta-E= -0.000000822156 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.43272228024958 IErMin= 5 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 3.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01 + Coeff: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=4.28D-04 DE=-8.22D-07 OVMax= 3.76D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.43272230662001 Delta-E= -0.000000026370 Rises=F Damp=F + DIIS: error= 2.92D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.43272230662001 IErMin= 6 ErrMin= 2.92D-06 + ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 5.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01 + Coeff: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=7.94D-07 MaxDP=5.22D-05 DE=-2.64D-08 OVMax= 4.51D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -7.43272230704705 Delta-E= -0.000000000427 Rises=F Damp=F + DIIS: error= 1.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.43272230704705 IErMin= 7 ErrMin= 1.58D-07 + ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 9.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01 + Coeff: 0.105D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=6.02D-08 MaxDP=3.68D-06 DE=-4.27D-10 OVMax= 3.36D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.43272230704893 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.06D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.43272230704893 IErMin= 8 ErrMin= 1.06D-08 + ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 3.16D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02 + Coeff-Com: -0.118D+00 0.111D+01 + Coeff: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02 + Coeff: -0.118D+00 0.111D+01 + Gap= 0.078 Goal= None Shift= 0.000 + RMSDP=3.62D-09 MaxDP=2.31D-07 DE=-1.87D-12 OVMax= 1.96D-07 + + SCF Done: E(ROHF) = -7.43272230705 A.U. after 8 cycles + NFock= 8 Conv=0.36D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.432732520142D+00 PE=-1.714637643117D+01 EE= 2.280921603977D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Apr 1 15:29:26 2019, MaxMem= 13421772800 cpu: 273.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 0.5000 = 0.7500 S= 0.5000 + Range of M.O.s used for correlation: 1 91 + NBasis= 91 NAE= 2 NBE= 1 NFC= 0 NFV= 0 + NROrb= 91 NOA= 2 NOB= 1 NVA= 89 NVB= 90 + Singles contribution to E2= -0.1602306748D-04 + Leave Link 801 at Mon Apr 1 15:29:32 2019, MaxMem= 13421772800 cpu: 139.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 13421239349 + LASXX= 94149 LTotXX= 94149 LenRXX= 94149 + LTotAB= 98848 MaxLAS= 1456182 LenRXY= 1456182 + NonZer= 1570842 LenScr= 2883584 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 4433915 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + 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= 1 LenV= 13421239349 + LASXX= 47371 LTotXX= 47371 LenRXX= 728091 + LTotAB= 47358 MaxLAS= 728091 LenRXY= 47358 + NonZer= 785421 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2348313 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (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 = 0.1045800900D-03 E2= -0.5054531320D-03 + alpha-beta T2 = 0.2245373389D-02 E2= -0.2302873650D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1001176085D+01 + E2 = -0.2355021270D-01 EUMP2 = -0.74562725197483D+01 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.74327223070D+01 E(PMP2)= -0.74562725197D+01 + Leave Link 804 at Mon Apr 1 15:29:35 2019, MaxMem= 13421772800 cpu: 84.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + 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=25232586. + 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= 4186 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= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.31375747D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5715589D-04 conv= 1.00D-05. + RLE energy= -0.0234953850 + E3= -0.30821264D-02 EROMP3= -0.74593546462D+01 + E4(SDQ)= -0.43734834D-03 ROMP4(SDQ)= -0.74597919945D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23495255E-01 E(Corr)= -7.4562175619 + NORM(A)= 0.10011693D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1431746D-02 conv= 1.00D-05. + RLE energy= -0.0237353295 + DE(Corr)= -0.26569521E-01 E(CORR)= -7.4592918281 Delta=-3.07D-03 + NORM(A)= 0.10011946D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.0729774D-02 conv= 1.00D-05. + RLE energy= -0.0240630932 + DE(Corr)= -0.26606712E-01 E(CORR)= -7.4593290191 Delta=-3.72D-05 + NORM(A)= 0.10012314D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.6866702D-03 conv= 1.00D-05. + RLE energy= -0.0357865307 + DE(Corr)= -0.26659863E-01 E(CORR)= -7.4593821700 Delta=-5.32D-05 + NORM(A)= 0.10032703D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.7029492D-02 conv= 1.00D-05. + RLE energy= -0.0280872051 + DE(Corr)= -0.28526119E-01 E(CORR)= -7.4612484264 Delta=-1.87D-03 + NORM(A)= 0.10017742D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.8986206D-03 conv= 1.00D-05. + RLE energy= -0.0271548002 + DE(Corr)= -0.27303331E-01 E(CORR)= -7.4600256384 Delta= 1.22D-03 + NORM(A)= 0.10016342D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.2172043D-06 conv= 1.00D-05. + RLE energy= -0.0271549898 + DE(Corr)= -0.27154968E-01 E(CORR)= -7.4598772749 Delta= 1.48D-04 + NORM(A)= 0.10016343D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.2582555D-06 conv= 1.00D-05. + RLE energy= -0.0271550003 + DE(Corr)= -0.27155011E-01 E(CORR)= -7.4598773176 Delta=-4.26D-08 + NORM(A)= 0.10016344D+01 + CI/CC converged in 8 iterations to DelEn=-4.26D-08 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05 + Largest amplitude= 1.85D-02 + Time for triples= 1479.60 seconds. + T4(CCSD)= -0.30251066D-04 + T5(CCSD)= 0.34303095D-07 + CCSD(T)= -0.74599075343D+01 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 15:30:50 2019, MaxMem= 13421772800 cpu: 1716.6 + (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 (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) + (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (EG) + (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T2G) (?B) + (?B) (?B) (T2G) (T2G) (?B) (?B) (?B) (A2U) (?A) + (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (EG) + (T2G) (A1G) (?C) (EU) (EU) (?C) (?C) (?C) (?C) + (?C) (?C) (?C) (?C) (?B) (?B) (?B) (?B) (T2G) + (?B) (?B) (T2G) (T2G) (A2U) (?A) (?A) (?A) (?A) + (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) + (T2G) (A1G) + The electronic state is 2-A1G. + Alpha occ. eigenvalues -- 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0.00000 0.00000 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 0.00000 + 21 11PZ 0.00000 0.00000 0.00000 0.00000 + 22 12D 0 0.00000 0.00000 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.00000 0.00000 0.00000 0.00000 + 28 13D+1 0.00000 0.00000 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.00000 0.00000 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15D 0 0.00000 0.00000 0.00000 0.00000 + 38 15D+1 0.00000 0.00000 0.00000 0.00000 + 39 15D-1 0.00000 0.00000 0.00000 0.00000 + 40 15D+2 0.00000 0.00000 0.00000 0.00000 + 41 15D-2 0.00000 0.00000 0.00000 0.00000 + 42 16F 0 0.00000 0.00000 0.00000 0.00000 + 43 16F+1 0.00000 0.00000 0.00000 0.00000 + 44 16F-1 0.00000 0.00000 0.00000 0.00000 + 45 16F+2 0.00000 0.00000 0.00000 0.00000 + 46 16F-2 0.00000 0.00000 0.00000 0.00000 + 47 16F+3 0.00000 0.00000 0.00000 0.00000 + 48 16F-3 0.00000 0.00000 0.00000 0.00000 + 49 17F 0 0.00000 0.00000 0.00000 0.00000 + 50 17F+1 0.00000 0.00000 0.00000 0.00000 + 51 17F-1 0.00000 0.00000 0.00000 0.00000 + 52 17F+2 0.00000 0.00000 0.00000 0.00000 + 53 17F-2 0.00000 0.00000 0.00000 0.00000 + 54 17F+3 0.00000 0.00000 0.00000 0.00000 + 55 17F-3 0.00000 0.00000 0.00000 0.00000 + 56 18F 0 0.00000 0.00000 0.00000 0.00000 + 57 18F+1 0.00000 0.00000 0.00000 0.00000 + 58 18F-1 0.00000 0.00000 0.00000 0.00000 + 59 18F+2 0.00000 0.00000 0.00000 0.00000 + 60 18F-2 0.00000 0.00000 0.00000 0.00000 + 61 18F+3 0.00000 0.00000 0.00000 0.00000 + 62 18F-3 0.00000 0.00000 0.00000 0.00000 + 63 19G 0 0.00000 0.00000 0.00000 0.00000 + 64 19G+1 0.00000 0.00000 0.00000 0.00000 + 65 19G-1 0.00000 0.00000 0.00000 0.00000 + 66 19G+2 0.00000 0.00000 0.00000 0.00000 + 67 19G-2 0.00000 0.00000 0.00000 0.00000 + 68 19G+3 0.00000 0.00000 0.00000 0.00000 + 69 19G-3 0.00000 0.00000 0.00000 0.00000 + 70 19G+4 0.00000 0.00000 0.00000 0.00000 + 71 19G-4 0.00000 0.00000 0.00000 0.00000 + 72 20G 0 0.00000 0.00000 0.00000 0.00000 + 73 20G+1 0.00000 0.00000 0.00000 0.00000 + 74 20G-1 0.00000 0.00000 0.00000 0.00000 + 75 20G+2 0.00000 0.00000 0.00000 0.00000 + 76 20G-2 0.00000 0.00000 0.00000 0.00000 + 77 20G+3 0.00000 0.00000 0.00000 0.00000 + 78 20G-3 0.00000 0.00000 0.00000 0.00000 + 79 20G+4 0.00000 0.00000 0.00000 0.00000 + 80 20G-4 0.00000 0.00000 0.00000 0.00000 + 81 21H 0 0.00000 0.00000 0.00000 0.00000 + 82 21H+1 0.00000 0.00000 0.00000 0.00000 + 83 21H-1 0.00000 0.00000 0.00000 0.00000 + 84 21H+2 0.00000 0.00000 0.00000 0.00000 + 85 21H-2 0.00000 0.00000 0.00000 0.00000 + 86 21H+3 0.00000 0.00000 0.00000 0.00000 + 87 21H-3 0.00000 0.00000 0.00000 0.00000 + 88 21H+4 0.00000 0.00000 0.00000 0.00000 + 89 21H-4 0.00000 0.00000 0.00000 0.00000 + 90 21H+5 0.00000 0.00000 0.00000 0.00000 + 91 21H-5 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 + 1 Li 3.000000 + Atomic-Atomic Spin Densities. + 1 + 1 Li 1.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 1.000000 + Electronic spatial extent (au): = 18.6311 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.3531 YY= -8.3531 ZZ= -8.3531 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -42.6853 YYYY= -42.6853 ZZZZ= -42.6853 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.2284 XXZZ= -14.2284 YYZZ= -14.2284 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-1.714637651274D+01 KE= 7.432732520142D+00 + Symmetry AG KE= 7.432732520142D+00 + Symmetry B1G KE= 2.178323066755D-61 + Symmetry B2G KE= 2.094520018670D-61 + Symmetry B3G KE= 2.381328551851D-61 + Symmetry AU KE= 0.000000000000D+00 + Symmetry B1U KE= 0.000000000000D+00 + Symmetry B2U KE= 0.000000000000D+00 + Symmetry B3U KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -2.484890 3.611959 + 2 (A1G)--O -0.196319 0.208815 + 3 (T1U)--V 0.018513 0.046751 + 4 (T1U)--V 0.018513 0.046751 + 5 (T1U)--V 0.018513 0.046751 + 6 (A1G)--V 0.059231 0.104127 + 7 (T1U)--V 0.078941 0.144178 + 8 (T1U)--V 0.078941 0.144178 + 9 (T1U)--V 0.078941 0.144178 + 10 (T2G)--V 0.162644 0.185239 + 11 (EG)--V 0.162644 0.185239 + 12 (T2G)--V 0.162644 0.185239 + 13 (T2G)--V 0.162644 0.185239 + 14 (EG)--V 0.162644 0.185239 + 15 (T1U)--V 0.261299 0.385399 + 16 (T1U)--V 0.261299 0.385399 + 17 (T1U)--V 0.261299 0.385399 + 18 (A1G)--V 0.299181 0.553543 + 19 V 0.398018 0.421847 + 20 V 0.398018 0.421847 + 21 V 0.398018 0.421847 + 22 V 0.398018 0.421847 + 23 (A2U)--V 0.398018 0.421847 + 24 V 0.398018 0.421847 + 25 V 0.398018 0.421847 + 26 (EG)--V 0.500004 0.573386 + 27 (EG)--V 0.500004 0.573386 + 28 (T2G)--V 0.500004 0.573386 + 29 (T2G)--V 0.500004 0.573386 + 30 (T2G)--V 0.500004 0.573386 + 31 (T1U)--V 0.735816 1.022392 + 32 (T1U)--V 0.735816 1.022392 + 33 (T1U)--V 0.735816 1.022392 + 34 (T2G)--V 0.776154 0.806222 + 35 V 0.776154 0.806222 + 36 V 0.776154 0.806222 + 37 V 0.776154 0.806222 + 38 (T2G)--V 0.776154 0.806222 + 39 (T2G)--V 0.776154 0.806222 + 40 V 0.776154 0.806222 + 41 V 0.776154 0.806222 + 42 V 0.776154 0.806222 + 43 (A2U)--V 1.054070 1.126150 + 44 V 1.054070 1.126150 + 45 V 1.054070 1.126150 + 46 V 1.054070 1.126150 + 47 V 1.054070 1.126150 + 48 V 1.054070 1.126150 + 49 V 1.054070 1.126150 + 50 (EG)--V 1.241005 1.398044 + 51 (T2G)--V 1.241005 1.398044 + 52 (T2G)--V 1.241005 1.398044 + 53 (EG)--V 1.241005 1.398044 + 54 (T2G)--V 1.241005 1.398044 + 55 (A1G)--V 1.446319 2.718174 + 56 V 1.998103 2.080000 + 57 (EU)--V 1.998103 2.080000 + 58 (EU)--V 1.998103 2.080000 + 59 V 1.998103 2.080000 + 60 V 1.998103 2.080000 + 61 V 1.998103 2.080000 + 62 V 1.998103 2.080000 + 63 V 1.998103 2.080000 + 64 V 1.998103 2.080000 + 65 V 1.998103 2.080000 + 66 V 1.998103 2.080000 + 67 V 2.035626 2.155647 + 68 V 2.035626 2.155647 + 69 V 2.035626 2.155647 + 70 V 2.035626 2.155647 + 71 (T2G)--V 2.035626 2.155647 + 72 V 2.035626 2.155647 + 73 V 2.035626 2.155647 + 74 (T2G)--V 2.035626 2.155647 + 75 (T2G)--V 2.035626 2.155647 + 76 (A2U)--V 2.289370 2.485514 + 77 V 2.289370 2.485514 + 78 V 2.289370 2.485514 + 79 V 2.289370 2.485514 + 80 V 2.289370 2.485514 + 81 V 2.289370 2.485514 + 82 V 2.289370 2.485514 + 83 (T1U)--V 2.385851 3.575492 + 84 (T1U)--V 2.385851 3.575492 + 85 (T1U)--V 2.385851 3.575492 + 86 (EG)--V 2.803105 3.203012 + 87 (EG)--V 2.803105 3.203012 + 88 (T2G)--V 2.803105 3.203012 + 89 (T2G)--V 2.803105 3.203012 + 90 (T2G)--V 2.803105 3.203012 + 91 (A1G)--V 8.714226 17.056035 + Total kinetic energy from orbitals= 7.641547921221D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.16480 286.31110 102.16292 95.50310 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 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 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 15:30:50 2019, MaxMem= 13421772800 cpu: 15.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\Li1(2)\LOOS\01-Apr-2019\ + 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\ + 0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4327223\MP2=-7.4562 + 725\MP3=-7.4593546\PUHF=-7.4327223\PMP2-0=-7.4562725\MP4SDQ=-7.459792\ + CCSD=-7.4598773\CCSD(T)=-7.4599075\RMSD=3.619e-09\PG=OH [O(Li1)]\\@ + + + Some scientists claim that hydrogen, because it is so + plentiful, is the basic building block of the universe. + I dispute that. I say that stupidity is far more + abundant than hydrogen, and THAT is the basic building + block of the universe. + --Frank Zappa + Job cpu time: 0 days 0 hours 37 minutes 47.3 seconds. + File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 15:30:50 2019. diff --git a/G09/Large_core/Atoms/v5z/Mg.g09_zmat b/G09/Mixed_core/Atoms/v5z/Mg.g09_zmat similarity index 100% rename from G09/Large_core/Atoms/v5z/Mg.g09_zmat rename to G09/Mixed_core/Atoms/v5z/Mg.g09_zmat diff --git a/G09/Large_core/Atoms/v5z/Mg.inp b/G09/Mixed_core/Atoms/v5z/Mg.inp similarity index 100% rename from G09/Large_core/Atoms/v5z/Mg.inp rename to G09/Mixed_core/Atoms/v5z/Mg.inp diff --git a/G09/Large_core/Atoms/v5z/Mg.out b/G09/Mixed_core/Atoms/v5z/Mg.out similarity index 100% rename from G09/Large_core/Atoms/v5z/Mg.out rename to G09/Mixed_core/Atoms/v5z/Mg.out diff --git a/G09/Large_core/Atoms/v5z/N.g09_zmat b/G09/Mixed_core/Atoms/v5z/N.g09_zmat similarity index 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G09/Large_core/Atoms/v5z/create_input.sh rename to G09/Mixed_core/Atoms/v5z/create_input.sh diff --git a/G09/Large_core/Atoms/v5z/list_atoms b/G09/Mixed_core/Atoms/v5z/list_atoms similarity index 100% rename from G09/Large_core/Atoms/v5z/list_atoms rename to G09/Mixed_core/Atoms/v5z/list_atoms diff --git a/G09/Large_core/Atoms/v5z/run_g09.sh b/G09/Mixed_core/Atoms/v5z/run_g09.sh similarity index 100% rename from G09/Large_core/Atoms/v5z/run_g09.sh rename to G09/Mixed_core/Atoms/v5z/run_g09.sh diff --git a/G09/Large_core/Atoms/v5z/slurm-42443.out b/G09/Mixed_core/Atoms/v5z/slurm-42443.out similarity index 100% rename from G09/Large_core/Atoms/v5z/slurm-42443.out rename to G09/Mixed_core/Atoms/v5z/slurm-42443.out diff --git a/Manuscript/G2-srDFT.pdf b/Manuscript/G2-srDFT.pdf index b3d02c3e2f51576a7fe86d1bae50b77c44ffe44b..7951cd634639777fa9e26e124b2772b8a08488c1 100644 GIT binary patch delta 61497 zcmV(vKjt$?=4&)5HMAikY0OEV-13e*<~^fg|~3 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r});\,\murval) \end{equation} + +\subsection{Generalization of the basis-set correction to any model of WFT} %%%%%%%%%%%%%%%%%%%%%%%% \section{Results} %%%%%%%%%%%%%%%%%%%%%%%% \subsection{Comparison between the CIPSI and CCSD(T) models in the case of C$_2$, N$_2$, O$_2$, F$_2$} -We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using both the CIPSI algorithm and the CCSD(T). +We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using both the CIPSI algorithm and the CCSD(T). All through this work, we follow the frozen core (FC) convention of Klopper \textit{et. al}\cite{HauKlo-JCP-12} which consists in all-electron calculations for Li-Be, a He core for B-Na atoms and a Ne core for the Al-Cl series. In the context of the DFT correction for the basis-set, this implies that, for a given system in a given basis set $\basis$, the set of valence orbitals $\basisval$ involved in the definition of the valence interaction $\wbasisval$ and density $\onedmval$ refers to all MOs except the core. \subsubsection{CIPSI calculations and the basis-set correction} All CIPSI calculations were performed in two steps. First, a CIPSI calculation was performed until the zeroth-order wave function reaches $10^6$ Slater determinants, from which we extracted the natural orbitals. From this set of natural orbitals, we performed CIPSI calculations until the $\EexFCIbasis$ reaches about $0.1$ mH convergence for each systems. Such convergence criterion is more than sufficient for the CIPSI densities $\dencipsi$. Therefore, from now on, we assume that @@ -467,7 +469,6 @@ and that \end{equation} Regarding the wave function chosen to define the local range-separation parameter $\mur$, we take a single Slater determinant built with the natural orbitals of the first CIPSI calculation. \subsubsection{CCSD(T) calculations and the basis-set correction} -\subsubsection{Treating the valence electrons} \begin{table*} \caption{