Entering Gaussian System, Link 0=g09 Input=H.inp Output=H.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-67572.inp" -scrdir="/mnt/beegfs/tmpdir/42474/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67573. 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 15:29:07 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 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= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry H(2) Framework group OH[O(H)] 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 1 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Mon Apr 1 15:29:07 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. AO basis set (Overlap normalization): Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1283000000D+01 0.1000000000D+01 Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.4655000000D+00 0.1000000000D+01 Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.7279000000D-01 0.1000000000D+01 Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.4516000000D+01 0.1000000000D+01 Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1712000000D+01 0.1000000000D+01 Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2950000000D+01 0.1000000000D+01 Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1206000000D+01 0.1000000000D+01 Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 0.4930000000D+00 0.1000000000D+01 Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 0.2506000000D+01 0.1000000000D+01 Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 0.8750000000D+00 0.1000000000D+01 Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000 0.2358000000D+01 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 55 basis functions, 73 primitive gaussians, 70 cartesian basis functions 1 alpha electrons 0 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 15:29:07 2019, MaxMem= 13421772800 cpu: 1.3 (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= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8 Leave Link 302 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=-0.462711119980148 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 7.4 (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=5747604. IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049 LenX= 13421422049 LenY= 13421416708 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E=-0.495229241301332 DIIS: error= 1.96D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02 ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.342 Goal= None Shift= 0.000 GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01 Cycle 2 Pass 1 IDiag 1: E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T DIIS: error= 6.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03 ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02 Coeff-Com: -0.330D-01 0.103D+01 Coeff-En: 0.232D+00 0.768D+00 Coeff: -0.153D-01 0.102D+01 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02 Cycle 3 Pass 1 IDiag 1: E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F DIIS: error= 7.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03 ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: -0.428D+00 0.590D+00 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.452D-01 0.623D-01 0.983D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02 Cycle 4 Pass 1 IDiag 1: E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F DIIS: error= 2.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03 ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02 Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02 Cycle 5 Pass 1 IDiag 1: E=-0.499989416733971 Delta-E= -0.000070340306 Rises=F Damp=F DIIS: error= 4.68D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.499989416733971 IErMin= 5 ErrMin= 4.68D-04 ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03 Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03 Cycle 6 Pass 1 IDiag 1: E=-0.499994516125718 Delta-E= -0.000005099392 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.499994516125718 IErMin= 6 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01 Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05 Cycle 7 Pass 1 IDiag 1: E=-0.499994520029665 Delta-E= -0.000000003904 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.499994520029665 IErMin= 7 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00 Coeff-Com: 0.174D+01 Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00 Coeff: 0.174D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04 Cycle 8 Pass 1 IDiag 1: E=-0.499994535119205 Delta-E= -0.000000015090 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.499994535119205 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02 Coeff-Com: -0.655D-01 0.107D+01 Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02 Coeff: -0.655D-01 0.107D+01 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06 Cycle 9 Pass 1 IDiag 1: E=-0.499994535158892 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.499994535158892 IErMin= 9 ErrMin= 2.56D-08 ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04 Coeff-Com: 0.721D-03 0.394D-02 0.995D+00 Coeff: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04 Coeff: 0.721D-03 0.394D-02 0.995D+00 Gap= 0.318 Goal= None Shift= 0.000 RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07 SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Apr 1 15:29:10 2019, MaxMem= 13421772800 cpu: 48.6 (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 55 NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0 NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55 *** There is no correlation energy for this system *** Singles contribution to E2= -0.3736970409D-21 Leave Link 801 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 23.6 (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= 13421447400 LASXX= 10447 LTotXX= 10447 LenRXX= 10447 LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675 NonZer= 150535 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 868018 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 = -0.3736970409D-21 EUMP2 = -0.49999453515889D+00 Leave Link 804 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 7.7 (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=5706150. 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= 1540 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= 139831079286688 dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536 defal = F LstWrd = 6356992 FType=2 FMxFil=10000 Number 0 0 0 5 7 15 Base 4428740 4390912 5308416 4128768 4915200 4129208 End 4456448 4420639 6356992 4129208 4915461 4139215 End1 4456448 4420639 6356992 4129208 4915461 4139215 Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215 Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215 Length 27708 29727 1048576 440 261 10007 Number 16 25 30 110 201 203 Base 4915461 3997696 4194304 4063232 4128768 4915200 End 4926623 3997750 4194358 4063286 4139215 5051875 End1 4926623 4063232 4259840 4128768 4194304 5111808 Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200 Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200 Length 11162 54 54 54 10447 136675 Number 501 502 503 507 508 514 Base 458752 720896 983040 1048576 2621440 2818048 End 459752 725083 983044 1048598 2621470 2819588 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 4187 4 22 30 1540 Number 515 516 517 518 520 521 Base 2752512 2686976 3014656 2949120 2424832 1638400 End 2758672 2691596 3014711 2953740 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 6160 4620 55 4620 10 35 Number 522 523 524 526 528 530 Base 3145728 3080192 3342336 3407872 3473408 3538944 End 3145838 3080302 3345361 3410897 3474948 3540484 End1 3211264 3145728 3407872 3473408 3538944 3604480 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944 Length 110 110 3025 3025 1540 1540 Number 532 534 536 538 540 545 Base 3735552 3211264 3801088 3866624 3932160 4456448 End 3737092 3212804 3802628 3868164 3935185 4456476 End1 3801088 3276800 3866624 3932160 3997696 4521984 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448 Length 1540 1540 1540 1540 3025 28 Number 547 548 549 551 552 559 Base 4587520 4653056 4718592 1376256 1245184 1900544 End 4587630 4659106 4721617 1376294 1245203 1900546 End1 4653056 4718592 4784128 1441792 1310720 1966080 Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544 Length 110 6050 3025 38 19 2 Number 561 562 563 564 565 569 Base 1441792 1179648 3604480 3670016 2162688 4325376 End 1441793 1185754 3604535 3670071 2163408 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 55 55 720 2 Number 571 577 579 580 581 582 Base 4427200 2097152 1310720 1769472 1835008 2031616 End 4428740 2097204 1310728 1770472 1836080 2031781 End1 4428740 2162688 1376256 1835008 1900544 2097152 Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616 Length 1540 52 8 1000 1072 165 Number 583 584 598 600 603 605 Base 1966080 2228224 786432 5242880 2490368 2555904 End 1966082 2228230 786434 5243950 2490369 2555905 End1 2031616 2293760 851968 5308416 2555904 2621440 Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904 Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904 Length 2 6 2 1070 1 1 Number 606 607 619 634 670 674 Base 3276800 4521984 2293760 4420639 1703936 1114112 End 3276910 4522094 2293957 4427200 1704229 1114153 End1 3342336 4587520 2359296 4427200 1769472 1179648 Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112 Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112 Length 110 110 197 6561 293 41 Number 685 694 695 698 752 760 Base 2883584 4784128 2359296 1572864 4849664 4259840 End 2886609 4784238 2359355 1572870 4849677 4265890 End1 2949120 4849664 2424832 1638400 4915200 4325376 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840 Length 3025 110 59 6 13 6050 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 5111808 End 327700 196808 262236 131272 954472 5111879 End1 393216 262144 327680 196608 983040 5177344 Wr Pntr 327680 196608 262144 131272 851968 5111808 Rd Pntr 327680 196608 262144 131272 851968 5111808 Length 20 200 92 200 102504 71 Number 2999 Base 5177344 End 5177398 End1 5242880 Wr Pntr 5177398 Rd Pntr 5177398 Length 54 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 75517 65536 65766 72437 73977 65876 End 131072 65566 65876 73977 75517 72437 End1 131072 65566 65876 73977 75517 72437 Wr Pntr 75517 65536 65766 72437 73977 65876 Rd Pntr 75517 65536 65766 72437 73977 65876 Length 55555 30 110 1540 1540 6561 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.