srDFT_G2/G09/Small_core/Atoms/v5z/C.out

 Entering Gaussian System, Link 0=g09
 Input=C.inp
 Output=C.out
 Initial command:
 /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-66488.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
 Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     66489.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 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
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 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 14:54:32 2019, MaxMem= 13421772800 cpu:         2.7
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
 --
 G2
 --
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 3
 C
 
 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=          12
 AtmWgt=  12.0000000
 NucSpn=           0
 AtZEff=   0.0000000
 NQMom=    0.0000000
 NMagM=    0.0000000
 AtZNuc=   6.0000000
 Leave Link  101 at Mon Apr  1 14:54:32 2019, MaxMem= 13421772800 cpu:         1.2
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 Stoichiometry    C(3)
 Framework group  OH[O(C)]
 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          6           0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 Leave Link  202 at Mon Apr  1 14:54:32 2019, MaxMem= 13421772800 cpu:         0.7
 (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:  4 primitive shells out of 42 were deleted.
 AO basis set (Overlap normalization):
 Atom C1       Shell     1 S   9     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
      0.9677000000D+05  0.4625203266D-04
      0.1450000000D+05  0.3324069183D-03
      0.3300000000D+04  0.1767277677D-02
      0.9358000000D+03  0.7354171702D-02
      0.3062000000D+03  0.2611963959D-01
      0.1113000000D+03  0.7807287867D-01
      0.4390000000D+02  0.1959607249D+00
      0.1840000000D+02  0.3683568961D+00
      0.8054000000D+01  0.4404591813D+00
 Atom C1       Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
      0.9358000000D+03 -0.5149307386D-04
      0.3062000000D+03 -0.1884316386D-03
      0.1113000000D+03 -0.2667334384D-02
      0.4390000000D+02 -0.1333849355D-01
      0.1840000000D+02 -0.7549891227D-01
      0.8054000000D+01 -0.2599952349D+00
      0.3637000000D+01 -0.6974918333D+00
 Atom C1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
      0.1656000000D+01  0.1000000000D+01
 Atom C1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
      0.6333000000D+00  0.1000000000D+01
 Atom C1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
      0.2545000000D+00  0.1000000000D+01
 Atom C1       Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
      0.1019000000D+00  0.1000000000D+01
 Atom C1       Shell     7 P   4     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
      0.1018000000D+03  0.6748259919D-02
      0.2404000000D+02  0.5283486105D-01
      0.7571000000D+01  0.2398548186D+00
      0.2732000000D+01  0.7877211236D+00
 Atom C1       Shell     8 P   1     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
      0.1085000000D+01  0.1000000000D+01
 Atom C1       Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
      0.4496000000D+00  0.1000000000D+01
 Atom C1       Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
      0.1876000000D+00  0.1000000000D+01
 Atom C1       Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
      0.7606000000D-01  0.1000000000D+01
 Atom C1       Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
      0.3134000000D+01  0.1000000000D+01
 Atom C1       Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
      0.1233000000D+01  0.1000000000D+01
 Atom C1       Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
      0.4850000000D+00  0.1000000000D+01
 Atom C1       Shell    15 D   1     bf   37 -    41          0.000000000000          0.000000000000          0.000000000000
      0.1910000000D+00  0.1000000000D+01
 Atom C1       Shell    16 F   1     bf   42 -    48          0.000000000000          0.000000000000          0.000000000000
      0.2006000000D+01  0.1000000000D+01
 Atom C1       Shell    17 F   1     bf   49 -    55          0.000000000000          0.000000000000          0.000000000000
      0.8380000000D+00  0.1000000000D+01
 Atom C1       Shell    18 F   1     bf   56 -    62          0.000000000000          0.000000000000          0.000000000000
      0.3500000000D+00  0.1000000000D+01
 Atom C1       Shell    19 G   1     bf   63 -    71          0.000000000000          0.000000000000          0.000000000000
      0.1753000000D+01  0.1000000000D+01
 Atom C1       Shell    20 G   1     bf   72 -    80          0.000000000000          0.000000000000          0.000000000000
      0.6780000000D+00  0.1000000000D+01
 Atom C1       Shell    21 H   1     bf   81 -    91          0.000000000000          0.000000000000          0.000000000000
      0.1259000000D+01  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,   149 primitive gaussians,   126 cartesian basis functions
     4 alpha electrons        2 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 14:54:32 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=  2.38D-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 14:54:33 2019, MaxMem= 13421772800 cpu:         6.7
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Apr  1 14:54:33 2019, MaxMem= 13421772800 cpu:         1.3
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
 ExpMin= 7.61D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 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= -37.5379780291447    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (A1G) (A1G) (T1U) (T1U)
       Virtual   (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (EG)
                 (T2G) (T2G) (T1U) (T1U) (T1U) (A2U) (?A) (?A)
                 (?A) (?A) (?A) (?A) (A1G) (T2G) (EG) (T2G) (T2G)
                 (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
                 (T2G) (T1G) (T1G) (T1G) (?A) (A2U) (?A) (?A) (?A)
                 (?A) (?A) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U)
                 (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U)
                 (EU) (EU) (T1U) (T1U) (T1U) (A2U) (?A) (?A) (?A)
                 (?A) (?A) (?A) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
                 (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG)
                 (A1G)
 Leave Link  401 at Mon Apr  1 14:54:34 2019, MaxMem= 13421772800 cpu:        19.1
 (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=25333951.
 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.