Entering Gaussian System, Link 0=g09 Input=Na.inp Output=Na.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1692.inp" -scrdir="/mnt/beegfs/tmpdir/41712/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1693. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 11:19:21 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Na 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= 23 AtmWgt= 22.9897697 NucSpn= 3 AtZEff= 0.0000000 NQMom= 10.4000000 NMagM= 2.2175200 AtZNuc= 11.0000000 Leave Link 101 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Na(2) Framework group OH[O(Na)] 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 11 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3170000000D+05 0.4576968739D-03 0.4755000000D+04 0.3541553722D-02 0.1082000000D+04 0.1821428338D-01 0.3064000000D+03 0.7147404359D-01 0.9953000000D+02 0.2117356273D+00 0.3542000000D+02 0.4147602122D+00 0.1330000000D+02 0.3709987233D+00 0.4392000000D+01 0.6338688302D-01 0.5889000000D+00 0.6939680803D-02 Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1082000000D+04 -0.4526150790D-04 0.3064000000D+03 -0.5966383369D-03 0.9953000000D+02 -0.5970014817D-02 0.3542000000D+02 -0.3483655995D-01 0.1330000000D+02 -0.9981709905D-01 0.4392000000D+01 0.9835167592D-01 0.1676000000D+01 0.5860734427D+00 0.5889000000D+00 0.4323455809D+00 Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1082000000D+04 0.1131296858D-04 0.3064000000D+03 -0.4558907345D-04 0.3542000000D+02 -0.1922093388D-02 0.1330000000D+02 -0.1365091354D-02 0.4392000000D+01 -0.4329042791D-02 0.1676000000D+01 0.1538630902D-01 0.5889000000D+00 -0.1890802127D+00 0.5640000000D-01 0.1064412228D+01 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2307000000D-01 0.1000000000D+01 Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.1381000000D+03 0.5803313987D-02 0.3224000000D+02 0.4162329754D-01 0.9985000000D+01 0.1630754189D+00 0.3484000000D+01 0.3598154996D+00 0.1231000000D+01 0.4506550210D+00 0.4177000000D+00 0.2276666773D+00 Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.3224000000D+02 0.2244409400D-03 0.9985000000D+01 -0.1037541740D-02 0.3484000000D+01 0.1672012306D-02 0.1231000000D+01 -0.1614034108D-01 0.4177000000D+00 0.1370817258D-01 0.6513000000D-01 0.9966411495D+00 Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.2053000000D-01 0.1000000000D+01 Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.9730000000D-01 0.1000000000D+01 There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 6 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 18 basis functions, 71 primitive gaussians, 19 cartesian basis functions 6 alpha electrons 5 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 Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3 NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3 Leave Link 302 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 11:19:22 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 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= -161.623665963404 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=876837. IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168 LenX= 33527168 LenY= 33526286 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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.849538018426 DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.092 Goal= None Shift= 0.000 GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03 Cycle 2 Pass 1 IDiag 1: E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T DIIS: error= 8.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03 ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02 Coeff-Com: -0.319D+01 0.419D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.291D+01 0.391D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04 Cycle 3 Pass 1 IDiag 1: E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F DIIS: error= 3.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04 ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03 Coeff-Com: -0.171D+00 0.192D+00 0.979D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.171D+00 0.192D+00 0.979D+00 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04 Cycle 4 Pass 1 IDiag 1: E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05 Cycle 5 Pass 1 IDiag 1: E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06 Cycle 6 Pass 1 IDiag 1: E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07 Cycle 7 Pass 1 IDiag 1: E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08 ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 Coeff-Com: 0.103D+01 Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01 Coeff: 0.103D+01 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09 SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.3 (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= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 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 9.33D-05 Largest core mixing into a valence orbital is 6.70D-05 Range of M.O.s used for correlation: 6 18 NBasis= 18 NAE= 6 NBE= 5 NFC= 5 NFV= 0 NROrb= 13 NOA= 1 NOB= 0 NVA= 12 NVB= 13 *** There is no correlation energy for this system *** Singles contribution to E2= -0.3821633825D-12 Leave Link 801 at Wed Mar 27 11:19:23 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 1 LenV= 33374890 LASXX= 126 LTotXX= 126 LenRXX= 126 LTotAB= 187 MaxLAS= 2470 LenRXY= 2470 NonZer= 2782 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 723492 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = -0.3821633825D-12 EUMP2 = -0.16185302664226D+03 Leave Link 804 at Wed Mar 27 11:19:24 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=838500. 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= 171 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= 140188255405048 dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 defal = F LstWrd = 6160384 FType=2 FMxFil=10000 Number 0 0 0 5 7 15 Base 4338351 4325376 5177344 4194304 4128768 4194328 End 4390912 4337130 6160384 4194328 4128790 4194430 End1 4390912 4337130 6160384 4194328 4128790 4194430 Wr Pntr 4338351 4325376 5177344 4194304 4128768 4194430 Rd Pntr 4338382 4325376 5177344 4194328 4128790 4194430 Length 52561 11754 983040 24 22 102 Number 16 25 30 110 201 203 Base 4128790 3997696 4915200 4063232 4194304 4128768 End 4128955 3997708 4915212 4063244 4194430 4131238 End1 4128955 4063232 4980736 4128768 4259840 4194304 Wr Pntr 4128790 3997696 4915212 4063232 4194304 4128768 Rd Pntr 4128955 3997708 4915212 4063232 4194304 4128768 Length 165 12 12 12 126 2470 Number 501 502 503 507 508 514 Base 458752 720896 983040 1048576 2621440 2818048 End 459752 725028 983044 1048598 2621470 2818219 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 4132 4 22 30 171 Number 515 516 517 518 520 521 Base 2752512 2686976 3014656 2949120 2424832 1638400 End 2753196 2687489 3014674 2949633 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 684 513 18 513 10 35 Number 522 523 524 526 528 530 Base 3145728 3080192 3342336 3407872 3473408 3538944 End 3145764 3080228 3342660 3408196 3473579 3539115 End1 3211264 3145728 3407872 3473408 3538944 3604480 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145764 3080192 3342336 3407872 3473408 3538944 Length 36 36 324 324 171 171 Number 532 534 536 538 540 545 Base 3735552 3211264 3801088 3866624 3932160 4456448 End 3735723 3211435 3801259 3866795 3932484 4456476 End1 3801088 3276800 3866624 3932160 3997696 4521984 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 Rd Pntr 3735552 3211264 3801259 3866795 3932160 4456448 Length 171 171 171 171 324 28 Number 547 548 549 551 552 559 Base 4587520 4653056 4718592 1376256 1245184 1900544 End 4587556 4653524 4718761 1376294 1245205 1900546 End1 4653056 4718592 4784128 1441792 1310720 1966080 Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4587546 4653056 4718592 1376256 1245184 1900544 Length 36 468 169 38 21 2 Number 561 562 563 564 565 569 Base 1441792 1179648 3604480 3670016 2162688 4390912 End 1441793 1185754 3604498 3670034 2163072 4390914 End1 1507328 1245184 3670016 3735552 2228224 4456448 Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912 Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912 Length 1 6106 18 18 384 2 Number 571 577 579 580 581 582 Base 4338180 2097152 1310720 1769472 1835008 2031616 End 4338351 2097204 1310728 1769768 1835376 2031670 End1 4338351 2162688 1376256 1835008 1900544 2097152 Wr Pntr 4338180 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4338180 2097152 1310720 1769472 1835008 2031616 Length 171 52 8 296 368 54 Number 583 584 598 600 603 605 Base 1966080 2228224 786432 5111808 2490368 2555904 End 1966082 2228230 786434 5112878 2490369 2555905 End1 2031616 2293760 851968 5177344 2555904 2621440 Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904 Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904 Length 2 6 2 1070 1 1 Number 606 607 619 634 670 674 Base 3276800 4521984 2293760 4337130 1703936 1114112 End 3276836 4522010 2293957 4338180 1704194 1114153 End1 3342336 4587520 2359296 4338180 1769472 1179648 Wr Pntr 3276800 4521984 2293760 4337130 1703936 1114112 Rd Pntr 3276800 4521984 2293760 4338180 1703936 1114112 Length 36 26 197 1050 258 41 Number 685 694 695 698 752 760 Base 2883584 4784128 2359296 1572864 4849664 4259840 End 2883908 4784154 2359355 1572870 4849667 4260488 End1 2949120 4849664 2424832 1638400 4915200 4325376 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849667 4259840 Length 324 26 59 6 3 648 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 4980736 End 327700 196808 262236 131272 954472 4980807 End1 393216 262144 327680 196608 983040 5046272 Wr Pntr 327680 196608 262144 131272 851968 4980736 Rd Pntr 327680 196608 262144 131272 851968 4980736 Length 20 200 92 200 102504 71 Number 2999 Base 5046272 End 5046284 End1 5111808 Wr Pntr 5046284 Rd Pntr 5046284 Length 12 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 67194 65536 65766 66852 67023 65802 End 131072 65566 65802 67023 67194 66852 End1 131072 65566 65802 67023 67194 66852 Wr Pntr 67194 65536 65766 66852 67023 65802 Rd Pntr 67194 65536 65766 66852 67023 65802 Length 63878 30 36 171 171 1050 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.