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/42177/Gau-43857.inp" -scrdir="/mnt/beegfs/tmpdir/42177/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43858. 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 29-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVQZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=2,11=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 Fri Mar 29 12:50:08 2019, MaxMem= 0 cpu: 0.0 (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 Fri Mar 29 12:50:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 Fri Mar 29 12:50:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 19 primitive shells out of 78 were deleted. AO basis set (Overlap normalization): Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1224000000D+07 0.4792154615D-05 0.1832000000D+06 0.3726449110D-04 0.4170000000D+05 0.1959625193D-03 0.1181000000D+05 0.8272533864D-03 0.3853000000D+04 0.3004534110D-02 0.1391000000D+04 0.9709681090D-02 0.5425000000D+03 0.2825320047D-01 0.2249000000D+03 0.7325825461D-01 0.9793000000D+02 0.1630236825D+00 0.4431000000D+02 0.2889714955D+00 0.2065000000D+02 0.3472702117D+00 0.9729000000D+01 0.2072685447D+00 0.4228000000D+01 0.3243841434D-01 0.1969000000D+01 -0.2078943327D-02 Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.1391000000D+04 -0.1292936994D-04 0.5425000000D+03 -0.1569396951D-03 0.2249000000D+03 -0.1036932547D-02 0.9793000000D+02 -0.5664146644D-02 0.4431000000D+02 -0.2308541221D-01 0.2065000000D+02 -0.6971154192D-01 0.9729000000D+01 -0.8872047596D-01 0.4228000000D+01 0.1294285087D+00 0.1969000000D+01 0.4857555646D+00 0.8890000000D+00 0.5097058170D+00 Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.2249000000D+03 -0.6495730902D-04 0.4431000000D+02 -0.4938264843D-03 0.2065000000D+02 0.7905361298D-03 0.9729000000D+01 0.4544575310D-03 0.4228000000D+01 -0.3389220819D-02 0.1969000000D+01 -0.6468630557D-01 0.8890000000D+00 -0.2384808502D+00 0.3964000000D+00 -0.7327577487D+00 Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.6993000000D-01 0.1000000000D+01 Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.3289000000D-01 0.1000000000D+01 Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.1612000000D-01 0.1000000000D+01 Atom Na1 Shell 7 P 8 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.4134000000D+03 0.9089668641D-03 0.9798000000D+02 0.7423195038D-02 0.3137000000D+02 0.3576976302D-01 0.1162000000D+02 0.1185485157D+00 0.4671000000D+01 0.2614016144D+00 0.1918000000D+01 0.3782175436D+00 0.7775000000D+00 0.3336340335D+00 0.3013000000D+00 0.1179636479D+00 Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 0.3137000000D+02 -0.5013659002D-03 0.1162000000D+02 -0.9915860749D-02 0.4671000000D+01 -0.3270899287D-01 0.1918000000D+01 -0.7693337050D-01 0.7775000000D+00 -0.2098547354D+00 0.3013000000D+00 -0.1513205067D+01 0.2275000000D+00 0.2482583570D+01 Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 0.7527000000D-01 0.1000000000D+01 Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.3126000000D-01 0.1000000000D+01 Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.1342000000D-01 0.1000000000D+01 Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.1538000000D+00 0.1000000000D+01 Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.8650000000D-01 0.1000000000D+01 Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.4870000000D-01 0.1000000000D+01 Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.1912000000D+00 0.1000000000D+01 Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.1036000000D+00 0.1000000000D+01 Atom Na1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000 0.1722000000D+00 0.1000000000D+01 There are 21 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 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 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 59 basis functions, 142 primitive gaussians, 74 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 Fri Mar 29 12:50:10 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= 59 RedAO= T EigKep= 3.46D-02 NBF= 15 5 5 5 2 9 9 9 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9 Leave Link 302 at Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 12:50:10 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -161.636070252601 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) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (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) (A1G) The electronic state of the initial guess is 2-A1G. Leave Link 401 at Fri Mar 29 12:50:11 2019, MaxMem= 33554432 cpu: 0.3 (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=6183237. IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763 LenX= 33102763 LenY= 33096846 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -161.846043074585 DIIS: error= 6.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -161.846043074585 IErMin= 1 ErrMin= 6.56D-02 ErrMax= 6.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02 IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.23D-03 MaxDP=7.54D-02 OVMax= 2.33D-02 Cycle 2 Pass 1 IDiag 1: E= -161.849130734772 Delta-E= -0.003087660187 Rises=F Damp=T DIIS: error= 4.91D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -161.849130734772 IErMin= 2 ErrMin= 4.91D-02 ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02 IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01 Coeff-Com: -0.298D+01 0.398D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D+01 0.252D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02 Cycle 3 Pass 1 IDiag 1: E= -161.858580382914 Delta-E= -0.009449648141 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -161.858580382914 IErMin= 3 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.134D+01 0.178D+01 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.131D+01 0.174D+01 0.568D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03 Cycle 4 Pass 1 IDiag 1: E= -161.858650171856 Delta-E= -0.000069788942 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -161.858650171856 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.506D+00 0.675D+00-0.741D+00 0.157D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03 Cycle 5 Pass 1 IDiag 1: E= -161.858672744273 Delta-E= -0.000022572418 Rises=F Damp=F DIIS: error= 3.47D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -161.858672744273 IErMin= 5 ErrMin= 3.47D-04 ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03 Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03 Cycle 6 Pass 1 IDiag 1: E= -161.858676181698 Delta-E= -0.000003437424 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -161.858676181698 IErMin= 6 ErrMin= 9.29D-05 ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 Coeff: 0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03 Cycle 7 Pass 1 IDiag 1: E= -161.858676405937 Delta-E= -0.000000224239 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -161.858676405937 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 Coeff-Com: 0.103D+01 Coeff: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01 Coeff: 0.103D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: E= -161.858676410059 Delta-E= -0.000000004122 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -161.858676410059 IErMin= 8 ErrMin= 1.48D-06 ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 Coeff-Com: -0.789D-01 0.109D+01 Coeff: 0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02 Coeff: -0.789D-01 0.109D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05 Cycle 9 Pass 1 IDiag 1: E= -161.858676410117 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -161.858676410117 IErMin= 9 ErrMin= 3.36D-08 ErrMax= 3.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 Coeff-Com: 0.844D-03-0.343D-01 0.103D+01 Coeff: 0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03 Coeff: 0.844D-03-0.343D-01 0.103D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07 Cycle 10 Pass 1 IDiag 1: E= -161.858676410118 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.46D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -161.858676410118 IErMin=10 ErrMin= 3.46D-09 ErrMax= 3.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 Coeff: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04 Coeff: -0.277D-05-0.374D-03-0.428D-01 0.104D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08 SCF Done: E(ROHF) = -161.858676410 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Mar 29 12:50:15 2019, MaxMem= 33554432 cpu: 1.8 (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 ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 2.43D-04 Largest core mixing into a valence orbital is 6.78D-05 Range of M.O.s used for correlation: 6 59 NBasis= 59 NAE= 6 NBE= 5 NFC= 5 NFV= 0 NROrb= 54 NOA= 1 NOB= 0 NVA= 53 NVB= 54 *** There is no correlation energy for this system *** Singles contribution to E2= -0.2261462785D-11 Leave Link 801 at Fri Mar 29 12:50:17 2019, MaxMem= 33554432 cpu: 1.0 (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= 33175197 LASXX= 9814 LTotXX= 9814 LenRXX= 9814 LTotAB= 10709 MaxLAS= 149850 LenRXY= 149850 NonZer= 163620 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 880560 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 = -0.2261462785D-11 EUMP2 = -0.16185867641012D+03 Leave Link 804 at Fri Mar 29 12:50:19 2019, MaxMem= 33554432 cpu: 2.2 (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=6087891. 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= 1770 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= 139856564648264 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 4390912 4444069 5308416 4128768 4915200 4129183 End 4434669 4456448 6356992 4129183 4915447 4138582 End1 4434669 4456448 6356992 4129183 4915447 4138582 Wr Pntr 4390912 4444069 5308416 4128768 4915200 4138582 Rd Pntr 4391352 4444069 5308416 4129183 4915447 4138582 Length 43757 12379 1048576 415 247 9399 Number 16 25 30 110 201 203 Base 4915447 3997696 4194304 4063232 4128768 4915200 End 4925909 3997749 4194357 4063285 4138582 5065050 End1 4925909 4063232 4259840 4128768 4194304 5111808 Wr Pntr 4915447 3997696 4194357 4063232 4128768 4915200 Rd Pntr 4925909 3997749 4194357 4063232 4128768 4915200 Length 10462 53 53 53 9814 149850 Number 501 502 503 507 508 514 Base 458752 720896 983040 1048576 2621440 2818048 End 459752 725089 983044 1048598 2621470 2819818 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 4193 4 22 30 1770 Number 515 516 517 518 520 521 Base 2752512 2686976 3014656 2949120 2424832 1638400 End 2759592 2692286 3014715 2954430 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 7080 5310 59 5310 10 35 Number 522 523 524 526 528 530 Base 3145728 3080192 3342336 3407872 3473408 3538944 End 3145846 3080310 3345817 3411353 3475178 3540714 End1 3211264 3145728 3407872 3473408 3538944 3604480 Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944 Rd Pntr 3145846 3080192 3342336 3407872 3473408 3538944 Length 118 118 3481 3481 1770 1770 Number 532 534 536 538 540 545 Base 3735552 3211264 3801088 3866624 3932160 4456448 End 3737322 3213034 3802858 3868394 3935641 4456476 End1 3801088 3276800 3866624 3932160 3997696 4521984 Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448 Rd Pntr 3735552 3211264 3802858 3868394 3932160 4456448 Length 1770 1770 1770 1770 3481 28 Number 547 548 549 551 552 559 Base 4587520 4653056 4718592 1376256 1245184 1900544 End 4587638 4659428 4721508 1376294 1245205 1900546 End1 4653056 4718592 4784128 1441792 1310720 1966080 Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544 Rd Pntr 4587628 4653056 4718592 1376256 1245184 1900544 Length 118 6372 2916 38 21 2 Number 561 562 563 564 565 569 Base 1441792 1179648 3604480 3670016 2162688 4325376 End 1441793 1185754 3604539 3670075 2163504 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 59 59 816 2 Number 571 577 579 580 581 582 Base 4442299 2097152 1310720 1769472 1835008 2031616 End 4444069 2097204 1310728 1770536 1836144 2031793 End1 4444069 2162688 1376256 1835008 1900544 2097152 Wr Pntr 4442299 2097152 1310720 1769472 1835008 2031616 Rd Pntr 4442299 2097152 1310720 1769472 1835008 2031616 Length 1770 52 8 1064 1136 177 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 4434669 1703936 1114112 End 3276918 4522092 2293957 4442299 1704378 1114153 End1 3342336 4587520 2359296 4442299 1769472 1179648 Wr Pntr 3276800 4521984 2293760 4434669 1703936 1114112 Rd Pntr 3276800 4521984 2293760 4442299 1703936 1114112 Length 118 108 197 7630 442 41 Number 685 694 695 698 752 760 Base 2883584 4784128 2359296 1572864 4849664 4259840 End 2887065 4784236 2359355 1572870 4849676 4266802 End1 2949120 4849664 2424832 1638400 4915200 4325376 Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840 Rd Pntr 2883584 4784128 2359296 1572864 4849676 4259840 Length 3481 108 59 6 12 6962 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 5177397 End1 5242880 Wr Pntr 5177397 Rd Pntr 5177397 Length 53 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 77054 65536 65766 73514 75284 65884 End 131072 65566 65884 75284 77054 73514 End1 131072 65566 65884 75284 77054 73514 Wr Pntr 77054 65536 65766 73514 75284 65884 Rd Pntr 77054 65536 65766 73514 75284 65884 Length 54018 30 118 1770 1770 7630 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.