Entering Gaussian System, Link 0=g09
 Input=H2S.inp
 Output=H2S.out
 Initial command:
 /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39908.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
 Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     39909.
  
 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
                25-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 Mon Mar 25 23:56:42 2019, MaxMem=           0 cpu:         0.0
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
 --
 G2
 --
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S
 X                    1     1. 
 H                    1    R        2    A
 H                    1    R        2    A        3     180.     0
       Variables:
  R                     1.34532                  
  A                    46.20926                  
 
 NAtoms=      3 NQM=        3 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           2           3
 IAtWgt=          32           1           1
 AtmWgt=  31.9720718   1.0078250   1.0078250
 NucSpn=           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   2.7928460
 AtZNuc=  16.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Mar 25 23:56:42 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         16           0        0.000000    0.000000    0.000000
      2          1           0        0.971148    0.000000    0.930996
      3          1           0       -0.971148    0.000000    0.930996
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3
     1  S    0.000000
     2  H    1.345318   0.000000
     3  H    1.345318   1.942295   0.000000
 Stoichiometry    H2S
 Framework group  C2V[C2(S),SGV(H2)]
 Deg. of freedom     2
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        0.000000    0.000000    0.103444
      2          1           0        0.000000    0.971148   -0.827552
      3          1           0        0.000000   -0.971148   -0.827552
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    307.5089473    265.8468824    142.5821291
 Leave Link  202 at Mon Mar 25 23:56:42 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 60 were deleted.
 AO basis set (Overlap normalization):
 Atom S1       Shell     1 S   9     bf    1 -     1          0.000000000000          0.000000000000          0.195480818068
      0.1108000000D+06  0.2473264502D-03
      0.1661000000D+05  0.1917849609D-02
      0.3781000000D+04  0.9949164926D-02
      0.1071000000D+04  0.4024606574D-01
      0.3498000000D+03  0.1284272288D+00
      0.1263000000D+03  0.3030281224D+00
      0.4926000000D+02  0.4205361301D+00
      0.2016000000D+02  0.2302228118D+00
      0.5720000000D+01  0.2021310901D-01
 Atom S1       Shell     2 S   8     bf    2 -     2          0.000000000000          0.000000000000          0.195480818068
      0.3781000000D+04 -0.5704258203D-04
      0.1071000000D+04 -0.1860388020D-03
      0.3498000000D+03 -0.3427009259D-02
      0.1263000000D+03 -0.1562304640D-01
      0.4926000000D+02 -0.8130386109D-01
      0.2016000000D+02 -0.5831059483D-01
      0.5720000000D+01  0.5046764331D+00
      0.2182000000D+01  0.5994579212D+00
 Atom S1       Shell     3 S   8     bf    3 -     3          0.000000000000          0.000000000000          0.195480818068
      0.3781000000D+04 -0.7060308248D-05
      0.1071000000D+04  0.2628275250D-04
      0.1263000000D+03  0.1430252033D-02
      0.4926000000D+02  0.4150870042D-02
      0.2016000000D+02  0.1071433285D-01
      0.5720000000D+01 -0.1137041117D+00
      0.2182000000D+01 -0.4134807352D+00
      0.4327000000D+00  0.1219112878D+01
 Atom S1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.195480818068
      0.1570000000D+00  0.1000000000D+01
 Atom S1       Shell     5 P   6     bf    5 -     7          0.000000000000          0.000000000000          0.195480818068
      0.3997000000D+03  0.4492098529D-02
      0.9419000000D+02  0.3429423432D-01
      0.2975000000D+02  0.1448173162D+00
      0.1077000000D+02  0.3552755390D+00
      0.4119000000D+01  0.4613191954D+00
      0.1625000000D+01  0.2056299248D+00
 Atom S1       Shell     6 P   6     bf    8 -    10          0.000000000000          0.000000000000          0.195480818068
      0.9419000000D+02  0.3591120971D-03
      0.2975000000D+02 -0.2649934096D-02
      0.1077000000D+02 -0.2500977796D-02
      0.4119000000D+01 -0.4704960514D-01
      0.1625000000D+01  0.1371651777D+00
      0.4726000000D+00  0.9235408885D+00
 Atom S1       Shell     7 P   1     bf   11 -    13          0.000000000000          0.000000000000          0.195480818068
      0.1407000000D+00  0.1000000000D+01
 Atom S1       Shell     8 D   1     bf   14 -    18          0.000000000000          0.000000000000          0.195480818068
      0.4790000000D+00  0.1000000000D+01
 Atom H2       Shell     9 S   3     bf   19 -    19          0.000000000000          1.835203005100         -1.563846544547
      0.1301000000D+02  0.3349872639D-01
      0.1962000000D+01  0.2348008012D+00
      0.4446000000D+00  0.8136829579D+00
 Atom H2       Shell    10 S   1     bf   20 -    20          0.000000000000          1.835203005100         -1.563846544547
      0.1220000000D+00  0.1000000000D+01
 Atom H2       Shell    11 P   1     bf   21 -    23          0.000000000000          1.835203005100         -1.563846544547
      0.7270000000D+00  0.1000000000D+01
 Atom H3       Shell    12 S   3     bf   24 -    24          0.000000000000         -1.835203005100         -1.563846544547
      0.1301000000D+02  0.3349872639D-01
      0.1962000000D+01  0.2348008012D+00
      0.4446000000D+00  0.8136829579D+00
 Atom H3       Shell    13 S   1     bf   25 -    25          0.000000000000         -1.835203005100         -1.563846544547
      0.1220000000D+00  0.1000000000D+01
 Atom H3       Shell    14 P   1     bf   26 -    28          0.000000000000         -1.835203005100         -1.563846544547
      0.7270000000D+00  0.1000000000D+01
 There are    14 symmetry adapted cartesian basis functions of A1  symmetry.
 There are     2 symmetry adapted cartesian basis functions of A2  symmetry.
 There are     5 symmetry adapted cartesian basis functions of B1  symmetry.
 There are     8 symmetry adapted cartesian basis functions of B2  symmetry.
 There are    13 symmetry adapted basis functions of A1  symmetry.
 There are     2 symmetry adapted basis functions of A2  symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     8 symmetry adapted basis functions of B2  symmetry.
    28 basis functions,    85 primitive gaussians,    29 cartesian basis functions
     9 alpha electrons        9 beta electrons
       nuclear repulsion energy        12.8595610991 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=    3 NActive=    3 NUniq=    2 SFac= 2.25D+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 Mar 25 23:56:42 2019, MaxMem=    33554432 cpu:         0.0
 (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.
 One-electron integral symmetry used in STVInt
 NBasis=    28 RedAO= T EigKep=  5.56D-02  NBF=    13     2     5     8
 NBsUse=    28 1.00D-06 EigRej= -1.00D+00 NBFU=    13     2     5     8
 Leave Link  302 at Mon Mar 25 23:56:43 2019, MaxMem=    33554432 cpu:         0.1
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Mar 25 23:56:43 2019, MaxMem=    33554432 cpu:         0.0
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
 ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -398.344209760541    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
       Virtual   (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
                 (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
 The electronic state of the initial guess is 1-A1.
 Leave Link  401 at Mon Mar 25 23:56:43 2019, MaxMem=    33554432 cpu:         0.1
 (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=952004.
 IVT=       21551 IEndB=       21551 NGot=    33554432 MDV=    33485906
 LenX=    33485906 LenY=    33484624
 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=    406 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.

 Cycle   1  Pass 1  IDiag  1:
 E= -398.676845283009    
 DIIS: error= 2.49D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.676845283009     IErMin= 1 ErrMin= 2.49D-02
 ErrMax= 2.49D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-02 BMatP= 3.58D-02
 IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.532 Goal=   None    Shift=    0.000
 GapD=    0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
 RMSDP=4.59D-03 MaxDP=4.84D-02              OVMax= 4.40D-02

 Cycle   2  Pass 1  IDiag  1:
 E= -398.693870668058     Delta-E=       -0.017025385048 Rises=F Damp=F
 DIIS: error= 3.32D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.693870668058     IErMin= 2 ErrMin= 3.32D-03
 ErrMax= 3.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-04 BMatP= 3.58D-02
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02
 Coeff-Com: -0.182D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.176D-01 0.102D+01
 Gap=     0.545 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.67D-02 DE=-1.70D-02 OVMax= 8.43D-03

 Cycle   3  Pass 1  IDiag  1:
 E= -398.694493731983     Delta-E=       -0.000623063925 Rises=F Damp=F
 DIIS: error= 1.22D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -398.694493731983     IErMin= 3 ErrMin= 1.22D-03
 ErrMax= 1.22D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-05 BMatP= 6.12D-04
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02
 Coeff-Com: -0.730D-02 0.153D+00 0.854D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.721D-02 0.151D+00 0.856D+00
 Gap=     0.539 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=2.32D-03 DE=-6.23D-04 OVMax= 3.66D-03

 Cycle   4  Pass 1  IDiag  1:
 E= -398.694552590215     Delta-E=       -0.000058858232 Rises=F Damp=F
 DIIS: error= 4.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.694552590215     IErMin= 4 ErrMin= 4.07D-04
 ErrMax= 4.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.05D-05
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03
 Coeff-Com:  0.213D-02-0.896D-01-0.243D+00 0.133D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.212D-02-0.893D-01-0.242D+00 0.133D+01
 Gap=     0.540 Goal=   None    Shift=    0.000
 RMSDP=9.91D-05 MaxDP=6.96D-04 DE=-5.89D-05 OVMax= 1.48D-03

 Cycle   5  Pass 1  IDiag  1:
 E= -398.694559283277     Delta-E=       -0.000006693062 Rises=F Damp=F
 DIIS: error= 4.69D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.694559283277     IErMin= 5 ErrMin= 4.69D-05
 ErrMax= 4.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 2.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01
 Coeff:      0.348D-06 0.673D-02 0.140D-01-0.165D+00 0.114D+01
 Gap=     0.540 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=9.95D-05 DE=-6.69D-06 OVMax= 2.30D-04

 Cycle   6  Pass 1  IDiag  1:
 E= -398.694559391843     Delta-E=       -0.000000108566 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.694559391843     IErMin= 6 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 3.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01
 Coeff:     -0.833D-04 0.359D-02 0.115D-01-0.533D-01-0.866D-01 0.112D+01
 Gap=     0.540 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=1.92D-05 DE=-1.09D-07 OVMax= 3.70D-05

 Cycle   7  Pass 1  IDiag  1:
 E= -398.694559396192     Delta-E=       -0.000000004349 Rises=F Damp=F
 DIIS: error= 8.31D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.694559396192     IErMin= 7 ErrMin= 8.31D-07
 ErrMax= 8.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.733D-05-0.512D-03-0.133D-02 0.931D-02-0.241D-01-0.952D-01
 Coeff:      0.111D+01
 Gap=     0.540 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=2.71D-06 DE=-4.35D-09 OVMax= 4.03D-06

 Cycle   8  Pass 1  IDiag  1:
 E= -398.694559396245     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.694559396245     IErMin= 8 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 2.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02
 Coeff-Com: -0.218D+00 0.120D+01
 Coeff:     -0.913D-06 0.698D-04 0.146D-03-0.128D-02 0.517D-02 0.955D-02
 Coeff:     -0.218D+00 0.120D+01
 Gap=     0.540 Goal=   None    Shift=    0.000
 RMSDP=5.02D-08 MaxDP=3.86D-07 DE=-5.29D-11 OVMax= 4.10D-07

 Cycle   9  Pass 1  IDiag  1:
 E= -398.694559396245     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.694559396245     IErMin= 9 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-15 BMatP= 2.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03
 Coeff-Com:  0.423D-01-0.331D+00 0.129D+01
 Coeff:      0.117D-06-0.106D-04-0.198D-04 0.208D-03-0.111D-02-0.988D-03
 Coeff:      0.423D-01-0.331D+00 0.129D+01
 Gap=     0.540 Goal=   None    Shift=    0.000
 RMSDP=8.97D-09 MaxDP=7.24D-08 DE=-2.27D-13 OVMax= 8.50D-08

 SCF Done:  E(ROHF) =  -398.694559396     A.U. after    9 cycles
            NFock=  9  Conv=0.90D-08     -V/T= 2.0001
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
 <L.S>= 0.000000000000E+00
 KE= 3.986485064155D+02 PE=-9.751499944474D+02 EE= 1.649473675365D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.0000,   after     0.0000
 Leave Link  502 at Mon Mar 25 23:56:43 2019, MaxMem=    33554432 cpu:         0.2
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
 Windowed orbitals will be sorted by symmetry type.
 GenMOA:  NOpAll=  4 NOp2=4 NOpUse=  4 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.
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
 ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+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  3.24D-04
 Largest core mixing into a valence orbital is  1.47D-04
 Largest valence mixing into a core orbital is  3.24D-04
 Largest core mixing into a valence orbital is  1.47D-04
 Range of M.O.s used for correlation:     6    28
 NBasis=    28 NAE=     9 NBE=     9 NFC=     5 NFV=     0
 NROrb=     23 NOA=     4 NOB=     4 NVA=    19 NVB=    19
 Singles contribution to E2=   -0.1638256456D-15
 Leave Link  801 at Mon Mar 25 23:56:44 2019, MaxMem=    33554432 cpu:         0.2
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
 Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
 Semi-Direct transformation.
 ModeAB=           4 MOrb=             4 LenV=      33363478
 LASXX=         5298 LTotXX=        5298 LenRXX=       11694
 LTotAB=        6396 MaxLAS=       31740 LenRXY=           0
 NonZer=       16992 LenScr=      720896 LnRSAI=       31740
 LnScr1=      720896 LExtra=           0 Total=      1485226
 MaxDsk=          -1 SrtSym=           T ITran=            4
 DoSDTr:  NPSUse=  1
 JobTyp=1 Pass  1:  I=   1 to   4.
 (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=           4 MOrb=             4 LenV=      33363478
 LASXX=         5298 LTotXX=        5298 LenRXX=        9698
 LTotAB=        4400 MaxLAS=       31740 LenRXY=           0
 NonZer=       14996 LenScr=      720896 LnRSAI=       31740
 LnScr1=      720896 LExtra=           0 Total=      1483230
 MaxDsk=          -1 SrtSym=           T ITran=            4
 DoSDTr:  NPSUse=  1
 JobTyp=2 Pass  1:  I=   1 to   4.
 (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 =       0.6530928057D-02 E2=     -0.1550777714D-01
     alpha-beta  T2 =       0.4625504310D-01 E2=     -0.1136231090D+00
     beta-beta   T2 =       0.6530928057D-02 E2=     -0.1550777714D-01
 ANorm=    0.1029231218D+01
 E2 =    -0.1446386633D+00 EUMP2 =    -0.39883919805951D+03
 (S**2,0)=  0.00000D+00           (S**2,1)=  0.00000D+00
 E(PUHF)=      -0.39869455940D+03        E(PMP2)=      -0.39883919806D+03
 Leave Link  804 at Mon Mar 25 23:56:44 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=905543.
 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=    406 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=        44
 NAB=    16 NAA=     6 NBB=     6.
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 MP4(R+Q)=  0.23099227D-01
 Maximum subspace dimension=  5
 Norm of the A-vectors is  2.6941762D-02 conv= 1.00D-05.
 RLE energy=       -0.1416767968
 E3=       -0.20075440D-01        EROMP3=      -0.39885927350D+03
 E4(SDQ)=  -0.21421021D-02        ROMP4(SDQ)=  -0.39886141560D+03
 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
 DE(Corr)= -0.14161488     E(Corr)=     -398.83617427    
 NORM(A)=   0.10279609D+01
 Iteration Nr.   2
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  1.8792467D-01 conv= 1.00D-05.
 RLE energy=       -0.1453181800
 DE(Corr)= -0.16136180     E(CORR)=     -398.85592120     Delta=-1.97D-02
 NORM(A)=   0.10294469D+01
 Iteration Nr.   3
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  1.6236326D-01 conv= 1.00D-05.
 RLE energy=       -0.1519526301
 DE(Corr)= -0.16212351     E(CORR)=     -398.85668291     Delta=-7.62D-04
 NORM(A)=   0.10324977D+01
 Iteration Nr.   4
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  1.1333941D-01 conv= 1.00D-05.
 RLE energy=       -0.1637098641
 DE(Corr)= -0.16367922     E(CORR)=     -398.85823861     Delta=-1.56D-03
 NORM(A)=   0.10387172D+01
 Iteration Nr.   5
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  2.5889670D-02 conv= 1.00D-05.
 RLE energy=       -0.1677430048
 DE(Corr)= -0.16640405     E(CORR)=     -398.86096345     Delta=-2.72D-03
 NORM(A)=   0.10410880D+01
 Iteration Nr.   6
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  4.1401610D-03 conv= 1.00D-05.
 RLE energy=       -0.1671794770
 DE(Corr)= -0.16731282     E(CORR)=     -398.86187222     Delta=-9.09D-04
 NORM(A)=   0.10407552D+01
 Iteration Nr.   7
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  1.6375448D-04 conv= 1.00D-05.
 RLE energy=       -0.1671910613
 DE(Corr)= -0.16718668     E(CORR)=     -398.86174608     Delta= 1.26D-04
 NORM(A)=   0.10407640D+01
 Iteration Nr.   8
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  4.6559211D-05 conv= 1.00D-05.
 RLE energy=       -0.1671896779
 DE(Corr)= -0.16718968     E(CORR)=     -398.86174907     Delta=-2.99D-06
 NORM(A)=   0.10407631D+01
 Iteration Nr.   9
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  1.1694895D-05 conv= 1.00D-05.
 RLE energy=       -0.1671891078
 DE(Corr)= -0.16718925     E(CORR)=     -398.86174865     Delta= 4.24D-07
 NORM(A)=   0.10407628D+01
 Iteration Nr.  10
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  3.0555065D-06 conv= 1.00D-05.
 RLE energy=       -0.1671891065
 DE(Corr)= -0.16718911     E(CORR)=     -398.86174850     Delta= 1.44D-07
 NORM(A)=   0.10407628D+01
 Iteration Nr.  11
 **********************
 DD1Dir will call FoFMem   1 times, MxPair=        44
 NAB=    16 NAA=     6 NBB=     6.
 Norm of the A-vectors is  8.4802281D-07 conv= 1.00D-05.
 RLE energy=       -0.1671891156
 DE(Corr)= -0.16718911     E(CORR)=     -398.86174850     Delta=-9.64D-10
 NORM(A)=   0.10407628D+01
 CI/CC converged in   11 iterations to DelEn=-9.64D-10 Conv= 1.00D-07 ErrA1= 8.48D-07 Conv= 1.00D-05
 Largest amplitude= 5.16D-02
 Time for triples=        2.78 seconds.
 T4(CCSD)= -0.34020557D-02
 T5(CCSD)=  0.58263219D-04
 CCSD(T)= -0.39886509230D+03
 Discarding MO integrals.
 Leave Link  913 at Mon Mar 25 23:56:56 2019, MaxMem=    33554432 cpu:         5.5
 (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  (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
       Virtual   (A1) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
                 (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -91.96353  -8.96563  -6.64769  -6.64655  -6.64391
 Alpha  occ. eigenvalues --   -0.97729  -0.58353  -0.49508  -0.38017
 Alpha virt. eigenvalues --    0.16013   0.17130   0.45922   0.55341   0.69283
 Alpha virt. eigenvalues --    0.69858   0.73786   0.77613   0.78791   0.79954
 Alpha virt. eigenvalues --    0.86664   1.17017   1.25916   1.61159   1.64556
 Alpha virt. eigenvalues --    1.74753   1.82429   2.32126   2.40015
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                        (A1)--O   (A1)--O   (B2)--O   (A1)--O   (B1)--O
     Eigenvalues --   -91.96353  -8.96563  -6.64769  -6.64655  -6.64391
   1 1   S  1S          1.00126  -0.27498   0.00000  -0.00200   0.00000
   2        2S         -0.00445   1.03552   0.00000   0.00732   0.00000
   3        3S          0.00080   0.03546   0.00000  -0.00151   0.00000
   4        4S         -0.00054  -0.01398   0.00000   0.00114   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.99692
   6        5PY         0.00000   0.00000   0.99609   0.00000   0.00000
   7        5PZ        -0.00006  -0.00640   0.00000   0.99635   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   0.00920
   9        6PY         0.00000   0.00000   0.01182   0.00000   0.00000
  10        6PZ        -0.00004  -0.00225   0.00000   0.01086   0.00000
  11        7PX         0.00000   0.00000   0.00000   0.00000  -0.00006
  12        7PY         0.00000   0.00000  -0.00096   0.00000   0.00000
  13        7PZ         0.00008   0.00242   0.00000  -0.00087   0.00000
  14        8D 0        0.00001   0.00019   0.00000  -0.00041   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000  -0.00030
  16        8D-1        0.00000   0.00000  -0.00065   0.00000   0.00000
  17        8D+2       -0.00002  -0.00047   0.00000   0.00000   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S         -0.00003  -0.00051   0.00012  -0.00039   0.00000
  20        2S          0.00010   0.00258   0.00022  -0.00030   0.00000
  21        3PX         0.00000   0.00000   0.00000   0.00000   0.00001
  22        3PY         0.00004   0.00065  -0.00001   0.00009   0.00000
  23        3PZ        -0.00004  -0.00065   0.00003  -0.00020   0.00000
  24 3   H  1S         -0.00003  -0.00051  -0.00012  -0.00039   0.00000
  25        2S          0.00010   0.00258  -0.00022  -0.00030   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00001
  27        3PY        -0.00004  -0.00065  -0.00001  -0.00009   0.00000
  28        3PZ        -0.00004  -0.00065  -0.00003  -0.00020   0.00000
                           6         7         8         9        10
                        (A1)--O   (B2)--O   (A1)--O   (B1)--O   (A1)--V
     Eigenvalues --    -0.97729  -0.58353  -0.49508  -0.38017   0.16013
   1 1   S  1S          0.07048   0.00000   0.02927   0.00000   0.02535
   2        2S         -0.26176   0.00000  -0.11659   0.00000  -0.16823
   3        3S          0.44539   0.00000   0.18903   0.00000   0.06420
   4        4S          0.41329   0.00000   0.36848   0.00000   1.43435
   5        5PX         0.00000   0.00000   0.00000  -0.24739   0.00000
   6        5PY         0.00000  -0.19110   0.00000   0.00000   0.00000
   7        5PZ         0.04162   0.00000  -0.20843   0.00000   0.10081
   8        6PX         0.00000   0.00000   0.00000   0.57053   0.00000
   9        6PY         0.00000   0.41685   0.00000   0.00000   0.00000
  10        6PZ        -0.07381   0.00000   0.46358   0.00000  -0.21255
  11        7PX         0.00000   0.00000   0.00000   0.56054   0.00000
  12        7PY         0.00000   0.22872   0.00000   0.00000   0.00000
  13        7PZ        -0.01775   0.00000   0.34800   0.00000  -0.93043
  14        8D 0        0.00611   0.00000  -0.02821   0.00000   0.00633
  15        8D+1        0.00000   0.00000   0.00000  -0.02027   0.00000
  16        8D-1        0.00000  -0.08643   0.00000   0.00000   0.00000
  17        8D+2       -0.01060   0.00000   0.02933   0.00000   0.01855
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.18288   0.31390  -0.21590   0.00000  -0.07824
  20        2S          0.02503   0.13298  -0.08964   0.00000  -1.16473
  21        3PX         0.00000   0.00000   0.00000   0.02028   0.00000
  22        3PY        -0.02004  -0.01076   0.01739   0.00000   0.00550
  23        3PZ         0.01716   0.02077  -0.00317   0.00000  -0.00707
  24 3   H  1S          0.18288  -0.31390  -0.21590   0.00000  -0.07824
  25        2S          0.02503  -0.13298  -0.08964   0.00000  -1.16473
  26        3PX         0.00000   0.00000   0.00000   0.02028   0.00000
  27        3PY         0.02004  -0.01076  -0.01739   0.00000  -0.00550
  28        3PZ         0.01716  -0.02077  -0.00317   0.00000  -0.00707
                          11        12        13        14        15
                        (B2)--V   (B2)--V   (A1)--V   (A1)--V   (B1)--V
     Eigenvalues --     0.17130   0.45922   0.55341   0.69283   0.69858
   1 1   S  1S          0.00000   0.00000  -0.01171   0.04427   0.00000
   2        2S          0.00000   0.00000   0.05706   0.07490   0.00000
   3        3S          0.00000   0.00000  -0.06424   0.73155   0.00000
   4        4S          0.00000   0.00000   0.04159  -0.57661   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.00000  -0.31002
   6        5PY        -0.14613   0.06637   0.00000   0.00000   0.00000
   7        5PZ         0.00000   0.00000   0.02139  -0.26787   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000   1.23849
   9        6PY         0.30265  -0.31415   0.00000   0.00000   0.00000
  10        6PZ         0.00000   0.00000  -0.18818   1.04481   0.00000
  11        7PX         0.00000   0.00000   0.00000   0.00000  -1.17673
  12        7PY         1.14517   0.23664   0.00000   0.00000   0.00000
  13        7PZ         0.00000   0.00000   0.57005  -1.03800   0.00000
  14        8D 0        0.00000   0.00000   0.12779  -0.10054   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000  -0.05472
  16        8D-1        0.09730   0.36211   0.00000   0.00000   0.00000
  17        8D+2        0.00000   0.00000  -0.45023  -0.26128   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S         -0.18873  -0.56779   0.66982   0.11591   0.00000
  20        2S         -1.11941   0.97492  -0.43240  -0.19808   0.00000
  21        3PX         0.00000   0.00000   0.00000   0.00000   0.03036
  22        3PY         0.00718  -0.00048   0.05041   0.09370   0.00000
  23        3PZ         0.00460   0.01951   0.01160   0.00744   0.00000
  24 3   H  1S          0.18873   0.56779   0.66982   0.11591   0.00000
  25        2S          1.11941  -0.97492  -0.43240  -0.19808   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.03036
  27        3PY         0.00718  -0.00048  -0.05041  -0.09370   0.00000
  28        3PZ        -0.00460  -0.01951   0.01160   0.00744   0.00000
                          16        17        18        19        20
                        (A1)--V   (A2)--V   (B1)--V   (B2)--V   (A1)--V
     Eigenvalues --     0.73786   0.77613   0.78791   0.79954   0.86664
   1 1   S  1S          0.01123   0.00000   0.00000   0.00000  -0.10025
   2        2S          0.02966   0.00000   0.00000   0.00000  -0.30409
   3        3S          0.20332   0.00000   0.00000   0.00000  -1.85109
   4        4S         -0.19548   0.00000   0.00000   0.00000   3.09199
   5        5PX         0.00000   0.00000  -0.03456   0.00000   0.00000
   6        5PY         0.00000   0.00000   0.00000   0.30052   0.00000
   7        5PZ        -0.07686   0.00000   0.00000   0.00000  -0.13440
   8        6PX         0.00000   0.00000   0.11488   0.00000   0.00000
   9        6PY         0.00000   0.00000   0.00000  -1.20212   0.00000
  10        6PZ         0.26770   0.00000   0.00000   0.00000   0.54081
  11        7PX         0.00000   0.00000  -0.00647   0.00000   0.00000
  12        7PY         0.00000   0.00000   0.00000   1.76251   0.00000
  13        7PZ        -0.11565   0.00000   0.00000   0.00000  -1.11569
  14        8D 0        0.80859   0.00000   0.00000   0.00000  -0.06802
  15        8D+1        0.00000   0.00000   0.91730   0.00000   0.00000
  16        8D-1        0.00000   0.00000   0.00000  -0.31529   0.00000
  17        8D+2        0.21525   0.00000   0.00000   0.00000   0.19303
  18        8D-2        0.00000   0.90409   0.00000   0.00000   0.00000
  19 2   H  1S          0.09596   0.00000   0.00000   0.24787   0.24385
  20        2S         -0.06488   0.00000   0.00000  -1.15249  -1.10317
  21        3PX         0.00000   0.16134  -0.14436   0.00000   0.00000
  22        3PY        -0.10622   0.00000   0.00000   0.07965   0.12275
  23        3PZ        -0.14186   0.00000   0.00000  -0.11559  -0.10543
  24 3   H  1S          0.09596   0.00000   0.00000  -0.24787   0.24385
  25        2S         -0.06488   0.00000   0.00000   1.15249  -1.10317
  26        3PX         0.00000  -0.16134  -0.14436   0.00000   0.00000
  27        3PY         0.10622   0.00000   0.00000   0.07965  -0.12275
  28        3PZ        -0.14186   0.00000   0.00000   0.11559  -0.10543
                          21        22        23        24        25
                        (A1)--V   (B2)--V   (B2)--V   (A2)--V   (B1)--V
     Eigenvalues --     1.17017   1.25916   1.61159   1.64556   1.74753
   1 1   S  1S         -0.05052   0.00000   0.00000   0.00000   0.00000
   2        2S         -0.26164   0.00000   0.00000   0.00000   0.00000
   3        3S         -1.11449   0.00000   0.00000   0.00000   0.00000
   4        4S          1.99989   0.00000   0.00000   0.00000   0.00000
   5        5PX         0.00000   0.00000   0.00000   0.00000   0.03176
   6        5PY         0.00000   0.01012   0.00771   0.00000   0.00000
   7        5PZ        -0.01299   0.00000   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000  -0.06400
   9        6PY         0.00000   0.02774   0.05420   0.00000   0.00000
  10        6PZ         0.15207   0.00000   0.00000   0.00000   0.00000
  11        7PX         0.00000   0.00000   0.00000   0.00000  -0.30431
  12        7PY         0.00000  -0.28513  -0.33643   0.00000   0.00000
  13        7PZ        -0.91436   0.00000   0.00000   0.00000   0.00000
  14        8D 0        0.28198   0.00000   0.00000   0.00000   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000   0.51780
  16        8D-1        0.00000   0.96122   0.11432   0.00000   0.00000
  17        8D+2       -0.85974   0.00000   0.00000   0.00000   0.00000
  18        8D-2        0.00000   0.00000   0.00000  -0.54369   0.00000
  19 2   H  1S         -0.72400   0.75286   0.20191   0.00000   0.00000
  20        2S         -0.30634  -0.33607  -0.07941   0.00000   0.00000
  21        3PX         0.00000   0.00000   0.00000   0.73120   0.76670
  22        3PY        -0.07484   0.00312   0.59397   0.00000   0.00000
  23        3PZ        -0.02765  -0.19843   0.42916   0.00000   0.00000
  24 3   H  1S         -0.72400  -0.75286  -0.20191   0.00000   0.00000
  25        2S         -0.30634   0.33607   0.07941   0.00000   0.00000
  26        3PX         0.00000   0.00000   0.00000  -0.73120   0.76670
  27        3PY         0.07484   0.00312   0.59397   0.00000   0.00000
  28        3PZ        -0.02765   0.19843  -0.42916   0.00000   0.00000
                          26        27        28
                        (A1)--V   (A1)--V   (B2)--V
     Eigenvalues --     1.82429   2.32126   2.40015
   1 1   S  1S         -0.01536   0.02631   0.00000
   2        2S         -0.05142  -0.17208   0.00000
   3        3S         -0.30482   0.16434   0.00000
   4        4S          0.37798   1.40899   0.00000
   5        5PX         0.00000   0.00000   0.00000
   6        5PY         0.00000   0.00000   0.19453
   7        5PZ        -0.00572   0.17621   0.00000
   8        6PX         0.00000   0.00000   0.00000
   9        6PY         0.00000   0.00000  -0.92784
  10        6PZ         0.11760  -0.83261   0.00000
  11        7PX         0.00000   0.00000   0.00000
  12        7PY         0.00000   0.00000  -0.57209
  13        7PZ        -0.44690  -0.52763   0.00000
  14        8D 0        0.63798   0.39112   0.00000
  15        8D+1        0.00000   0.00000   0.00000
  16        8D-1        0.00000   0.00000   1.16810
  17        8D+2        0.29217  -0.49913   0.00000
  18        8D-2        0.00000   0.00000   0.00000
  19 2   H  1S         -0.15058  -0.56765   0.65126
  20        2S         -0.04409  -0.49590   0.50099
  21        3PX         0.00000   0.00000   0.00000
  22        3PY         0.41435   0.85175  -0.70383
  23        3PZ         0.65437  -0.57887   0.84415
  24 3   H  1S         -0.15058  -0.56765  -0.65126
  25        2S         -0.04409  -0.49590  -0.50099
  26        3PX         0.00000   0.00000   0.00000
  27        3PY        -0.41435  -0.85175  -0.70383
  28        3PZ         0.65437  -0.57887  -0.84415
     Alpha Density Matrix:
                           1         2         3         4         5
   1 1   S  1S          1.08396
   2        2S         -0.31107   1.15449
   3        3S          0.02797  -0.10192   0.23536
   4        4S          0.04321  -0.16561   0.25323   0.30678
   5        5PX         0.00000   0.00000   0.00000   0.00000   1.05505
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ        -0.00346   0.01408  -0.02259  -0.05838   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000  -0.13197
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00892  -0.03698   0.05466   0.14036   0.00000
  11        7PX         0.00000   0.00000   0.00000   0.00000  -0.13873
  12        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
  13        7PZ         0.00835  -0.03343   0.05796   0.12086   0.00000
  14        8D 0       -0.00044   0.00189  -0.00261  -0.00787   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000   0.00472
  16        8D-1        0.00000   0.00000   0.00000   0.00000   0.00000
  17        8D+2        0.00022  -0.00113   0.00081   0.00643   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.00668  -0.02323   0.04062  -0.00397   0.00000
  20        2S         -0.00147   0.00657  -0.00571  -0.02272   0.00000
  21        3PX         0.00000   0.00000   0.00000   0.00000  -0.00500
  22        3PY        -0.00104   0.00389  -0.00561  -0.00188   0.00000
  23        3PZ         0.00126  -0.00480   0.00702   0.00593   0.00000
  24 3   H  1S          0.00668  -0.02323   0.04062  -0.00397   0.00000
  25        2S         -0.00147   0.00657  -0.00571  -0.02272   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.00000  -0.00500
  27        3PY         0.00104  -0.00389   0.00561   0.00188   0.00000
  28        3PZ         0.00126  -0.00480   0.00702   0.00593   0.00000
                           6         7         8         9        10
   6        5PY         1.02871
   7        5PZ         0.00000   1.03793
   8        6PX         0.00000   0.00000   0.32559
   9        6PY        -0.06788   0.00000   0.00000   0.17390
  10        6PZ         0.00000  -0.08886   0.00000   0.00000   0.22048
  11        7PX         0.00000   0.00000   0.31981   0.00000   0.00000
  12        7PY        -0.04466   0.00000   0.00000   0.09533   0.00000
  13        7PZ         0.00000  -0.07416   0.00000   0.00000   0.16262
  14        8D 0        0.00000   0.00573   0.00000   0.00000  -0.01353
  15        8D+1        0.00000   0.00000  -0.01157   0.00000   0.00000
  16        8D-1        0.01587   0.00000   0.00000  -0.03604   0.00000
  17        8D+2        0.00000  -0.00655   0.00000   0.00000   0.01438
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S         -0.05987   0.05222   0.00000   0.13085  -0.11359
  20        2S         -0.02520   0.01941   0.00000   0.05543  -0.04341
  21        3PX         0.00000   0.00000   0.01157   0.00000   0.00000
  22        3PY         0.00205  -0.00438   0.00000  -0.00449   0.00954
  23        3PZ        -0.00394   0.00118   0.00000   0.00866  -0.00274
  24 3   H  1S          0.05987   0.05222   0.00000  -0.13085  -0.11359
  25        2S          0.02520   0.01941   0.00000  -0.05543  -0.04341
  26        3PX         0.00000   0.00000   0.01157   0.00000   0.00000
  27        3PY         0.00205   0.00438   0.00000  -0.00449  -0.00954
  28        3PZ         0.00394   0.00118   0.00000  -0.00866  -0.00274
                          11        12        13        14        15
  11        7PX         0.31421
  12        7PY         0.00000   0.05232
  13        7PZ         0.00000   0.00000   0.12142
  14        8D 0        0.00000   0.00000  -0.00993   0.00083
  15        8D+1       -0.01136   0.00000   0.00000   0.00000   0.00041
  16        8D-1        0.00000  -0.01977   0.00000   0.00000   0.00000
  17        8D+2        0.00000   0.00000   0.01039  -0.00089   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.00000   0.07180  -0.07838   0.00721   0.00000
  20        2S          0.00000   0.03041  -0.03163   0.00268   0.00000
  21        3PX         0.01137   0.00000   0.00000   0.00000  -0.00041
  22        3PY         0.00000  -0.00246   0.00641  -0.00061   0.00000
  23        3PZ         0.00000   0.00475  -0.00141   0.00019   0.00000
  24 3   H  1S          0.00000  -0.07180  -0.07838   0.00721   0.00000
  25        2S          0.00000  -0.03041  -0.03163   0.00268   0.00000
  26        3PX         0.01137   0.00000   0.00000   0.00000  -0.00041
  27        3PY         0.00000  -0.00246  -0.00641   0.00061   0.00000
  28        3PZ         0.00000  -0.00475  -0.00141   0.00019   0.00000
                          16        17        18        19        20
  16        8D-1        0.00747
  17        8D+2        0.00000   0.00097
  18        8D-2        0.00000   0.00000   0.00000
  19 2   H  1S         -0.02713  -0.00827   0.00000   0.17859
  20        2S         -0.01149  -0.00290   0.00000   0.06567   0.02635
  21        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  22        3PY         0.00093   0.00072   0.00000  -0.01080  -0.00349
  23        3PZ        -0.00180  -0.00027   0.00000   0.01034   0.00347
  24 3   H  1S          0.02713  -0.00827   0.00000  -0.01848  -0.01781
  25        2S          0.01149  -0.00290   0.00000  -0.01781  -0.00901
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00093  -0.00072   0.00000   0.00404   0.00063
  28        3PZ         0.00180  -0.00027   0.00000  -0.00270  -0.00205
                          21        22        23        24        25
  21        3PX         0.00041
  22        3PY         0.00000   0.00082
  23        3PZ         0.00000  -0.00062   0.00074
  24 3   H  1S          0.00000  -0.00404  -0.00270   0.17859
  25        2S          0.00000  -0.00063  -0.00205   0.06567   0.02635
  26        3PX         0.00041   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.00059   0.00018   0.01080   0.00349
  28        3PZ         0.00000  -0.00018  -0.00013   0.01034   0.00347
                          26        27        28
  26        3PX         0.00041
  27        3PY         0.00000   0.00082
  28        3PZ         0.00000   0.00062   0.00074
     Beta Density Matrix:
                           1         2         3         4         5
   1 1   S  1S          1.08396
   2        2S         -0.31107   1.15449
   3        3S          0.02797  -0.10192   0.23536
   4        4S          0.04321  -0.16561   0.25323   0.30678
   5        5PX         0.00000   0.00000   0.00000   0.00000   1.05505
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ        -0.00346   0.01408  -0.02259  -0.05838   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000  -0.13197
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00892  -0.03698   0.05466   0.14036   0.00000
  11        7PX         0.00000   0.00000   0.00000   0.00000  -0.13873
  12        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
  13        7PZ         0.00835  -0.03343   0.05796   0.12086   0.00000
  14        8D 0       -0.00044   0.00189  -0.00261  -0.00787   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000   0.00472
  16        8D-1        0.00000   0.00000   0.00000   0.00000   0.00000
  17        8D+2        0.00022  -0.00113   0.00081   0.00643   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.00668  -0.02323   0.04062  -0.00397   0.00000
  20        2S         -0.00147   0.00657  -0.00571  -0.02272   0.00000
  21        3PX         0.00000   0.00000   0.00000   0.00000  -0.00500
  22        3PY        -0.00104   0.00389  -0.00561  -0.00188   0.00000
  23        3PZ         0.00126  -0.00480   0.00702   0.00593   0.00000
  24 3   H  1S          0.00668  -0.02323   0.04062  -0.00397   0.00000
  25        2S         -0.00147   0.00657  -0.00571  -0.02272   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.00000  -0.00500
  27        3PY         0.00104  -0.00389   0.00561   0.00188   0.00000
  28        3PZ         0.00126  -0.00480   0.00702   0.00593   0.00000
                           6         7         8         9        10
   6        5PY         1.02871
   7        5PZ         0.00000   1.03793
   8        6PX         0.00000   0.00000   0.32559
   9        6PY        -0.06788   0.00000   0.00000   0.17390
  10        6PZ         0.00000  -0.08886   0.00000   0.00000   0.22048
  11        7PX         0.00000   0.00000   0.31981   0.00000   0.00000
  12        7PY        -0.04466   0.00000   0.00000   0.09533   0.00000
  13        7PZ         0.00000  -0.07416   0.00000   0.00000   0.16262
  14        8D 0        0.00000   0.00573   0.00000   0.00000  -0.01353
  15        8D+1        0.00000   0.00000  -0.01157   0.00000   0.00000
  16        8D-1        0.01587   0.00000   0.00000  -0.03604   0.00000
  17        8D+2        0.00000  -0.00655   0.00000   0.00000   0.01438
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S         -0.05987   0.05222   0.00000   0.13085  -0.11359
  20        2S         -0.02520   0.01941   0.00000   0.05543  -0.04341
  21        3PX         0.00000   0.00000   0.01157   0.00000   0.00000
  22        3PY         0.00205  -0.00438   0.00000  -0.00449   0.00954
  23        3PZ        -0.00394   0.00118   0.00000   0.00866  -0.00274
  24 3   H  1S          0.05987   0.05222   0.00000  -0.13085  -0.11359
  25        2S          0.02520   0.01941   0.00000  -0.05543  -0.04341
  26        3PX         0.00000   0.00000   0.01157   0.00000   0.00000
  27        3PY         0.00205   0.00438   0.00000  -0.00449  -0.00954
  28        3PZ         0.00394   0.00118   0.00000  -0.00866  -0.00274
                          11        12        13        14        15
  11        7PX         0.31421
  12        7PY         0.00000   0.05232
  13        7PZ         0.00000   0.00000   0.12142
  14        8D 0        0.00000   0.00000  -0.00993   0.00083
  15        8D+1       -0.01136   0.00000   0.00000   0.00000   0.00041
  16        8D-1        0.00000  -0.01977   0.00000   0.00000   0.00000
  17        8D+2        0.00000   0.00000   0.01039  -0.00089   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.00000   0.07180  -0.07838   0.00721   0.00000
  20        2S          0.00000   0.03041  -0.03163   0.00268   0.00000
  21        3PX         0.01137   0.00000   0.00000   0.00000  -0.00041
  22        3PY         0.00000  -0.00246   0.00641  -0.00061   0.00000
  23        3PZ         0.00000   0.00475  -0.00141   0.00019   0.00000
  24 3   H  1S          0.00000  -0.07180  -0.07838   0.00721   0.00000
  25        2S          0.00000  -0.03041  -0.03163   0.00268   0.00000
  26        3PX         0.01137   0.00000   0.00000   0.00000  -0.00041
  27        3PY         0.00000  -0.00246  -0.00641   0.00061   0.00000
  28        3PZ         0.00000  -0.00475  -0.00141   0.00019   0.00000
                          16        17        18        19        20
  16        8D-1        0.00747
  17        8D+2        0.00000   0.00097
  18        8D-2        0.00000   0.00000   0.00000
  19 2   H  1S         -0.02713  -0.00827   0.00000   0.17859
  20        2S         -0.01149  -0.00290   0.00000   0.06567   0.02635
  21        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  22        3PY         0.00093   0.00072   0.00000  -0.01080  -0.00349
  23        3PZ        -0.00180  -0.00027   0.00000   0.01034   0.00347
  24 3   H  1S          0.02713  -0.00827   0.00000  -0.01848  -0.01781
  25        2S          0.01149  -0.00290   0.00000  -0.01781  -0.00901
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00093  -0.00072   0.00000   0.00404   0.00063
  28        3PZ         0.00180  -0.00027   0.00000  -0.00270  -0.00205
                          21        22        23        24        25
  21        3PX         0.00041
  22        3PY         0.00000   0.00082
  23        3PZ         0.00000  -0.00062   0.00074
  24 3   H  1S          0.00000  -0.00404  -0.00270   0.17859
  25        2S          0.00000  -0.00063  -0.00205   0.06567   0.02635
  26        3PX         0.00041   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000  -0.00059   0.00018   0.01080   0.00349
  28        3PZ         0.00000  -0.00018  -0.00013   0.01034   0.00347
                          26        27        28
  26        3PX         0.00041
  27        3PY         0.00000   0.00082
  28        3PZ         0.00000   0.00062   0.00074
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   S  1S          2.16791
   2        2S         -0.16907   2.30899
   3        3S         -0.00257  -0.03495   0.47072
   4        4S          0.00375  -0.09837   0.42896   0.61356
   5        5PX         0.00000   0.00000   0.00000   0.00000   2.11010
   6        5PY         0.00000   0.00000   0.00000   0.00000   0.00000
   7        5PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   8        6PX         0.00000   0.00000   0.00000   0.00000  -0.08751
   9        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
  10        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  11        7PX         0.00000   0.00000   0.00000   0.00000  -0.02477
  12        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
  13        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  14        8D 0        0.00000   0.00000   0.00000   0.00000   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000   0.00000
  16        8D-1        0.00000   0.00000   0.00000   0.00000   0.00000
  17        8D+2        0.00000   0.00000   0.00000   0.00000   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.00006  -0.00182   0.01934  -0.00280   0.00000
  20        2S         -0.00005   0.00155  -0.00491  -0.02882   0.00000
  21        3PX         0.00000   0.00000   0.00000   0.00000  -0.00011
  22        3PY         0.00001  -0.00034   0.00235   0.00061   0.00000
  23        3PZ         0.00001  -0.00040   0.00282   0.00183   0.00000
  24 3   H  1S          0.00006  -0.00182   0.01934  -0.00280   0.00000
  25        2S         -0.00005   0.00155  -0.00491  -0.02882   0.00000
  26        3PX         0.00000   0.00000   0.00000   0.00000  -0.00011
  27        3PY         0.00001  -0.00034   0.00235   0.00061   0.00000
  28        3PZ         0.00001  -0.00040   0.00282   0.00183   0.00000
                           6         7         8         9        10
   6        5PY         2.05743
   7        5PZ         0.00000   2.07587
   8        6PX         0.00000   0.00000   0.65117
   9        6PY        -0.04501   0.00000   0.00000   0.34780
  10        6PZ         0.00000  -0.05892   0.00000   0.00000   0.44095
  11        7PX         0.00000   0.00000   0.39964   0.00000   0.00000
  12        7PY        -0.00797   0.00000   0.00000   0.11913   0.00000
  13        7PZ         0.00000  -0.01324   0.00000   0.00000   0.20321
  14        8D 0        0.00000   0.00000   0.00000   0.00000   0.00000
  15        8D+1        0.00000   0.00000   0.00000   0.00000   0.00000
  16        8D-1        0.00000   0.00000   0.00000   0.00000   0.00000
  17        8D+2        0.00000   0.00000   0.00000   0.00000   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S         -0.00302  -0.00253   0.00000   0.06394   0.05321
  20        2S         -0.00116  -0.00086   0.00000   0.02133   0.01601
  21        3PX         0.00000   0.00000   0.00326   0.00000   0.00000
  22        3PY        -0.00012  -0.00035   0.00000   0.00123   0.00508
  23        3PZ        -0.00031  -0.00006   0.00000   0.00461   0.00062
  24 3   H  1S         -0.00302  -0.00253   0.00000   0.06394   0.05321
  25        2S         -0.00116  -0.00086   0.00000   0.02133   0.01601
  26        3PX         0.00000   0.00000   0.00326   0.00000   0.00000
  27        3PY        -0.00012  -0.00035   0.00000   0.00123   0.00508
  28        3PZ        -0.00031  -0.00006   0.00000   0.00461   0.00062
                          11        12        13        14        15
  11        7PX         0.62842
  12        7PY         0.00000   0.10463
  13        7PZ         0.00000   0.00000   0.24285
  14        8D 0        0.00000   0.00000   0.00000   0.00167
  15        8D+1        0.00000   0.00000   0.00000   0.00000   0.00082
  16        8D-1        0.00000   0.00000   0.00000   0.00000   0.00000
  17        8D+2        0.00000   0.00000   0.00000   0.00000   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.00000   0.05518   0.05775   0.00116   0.00000
  20        2S          0.00000   0.02540   0.02532   0.00013   0.00000
  21        3PX         0.00495   0.00000   0.00000   0.00000   0.00018
  22        3PY         0.00000  -0.00022   0.00213   0.00029   0.00000
  23        3PZ         0.00000   0.00158  -0.00017  -0.00006   0.00000
  24 3   H  1S          0.00000   0.05518   0.05775   0.00116   0.00000
  25        2S          0.00000   0.02540   0.02532   0.00013   0.00000
  26        3PX         0.00495   0.00000   0.00000   0.00000   0.00018
  27        3PY         0.00000  -0.00022   0.00213   0.00029   0.00000
  28        3PZ         0.00000   0.00158  -0.00017  -0.00006   0.00000
                          16        17        18        19        20
  16        8D-1        0.01494
  17        8D+2        0.00000   0.00195
  18        8D-2        0.00000   0.00000   0.00000
  19 2   H  1S          0.01736   0.00276   0.00000   0.35718
  20        2S          0.00226   0.00030   0.00000   0.08995   0.05270
  21        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  22        3PY         0.00038  -0.00001   0.00000   0.00000   0.00000
  23        3PZ         0.00063   0.00011   0.00000   0.00000   0.00000
  24 3   H  1S          0.01736   0.00276   0.00000  -0.00130  -0.00654
  25        2S          0.00226   0.00030   0.00000  -0.00654  -0.00793
  26        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00038  -0.00001   0.00000   0.00037   0.00016
  28        3PZ         0.00063   0.00011   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3PX         0.00082
  22        3PY         0.00000   0.00164
  23        3PZ         0.00000   0.00000   0.00147
  24 3   H  1S          0.00000   0.00037   0.00000   0.35718
  25        2S          0.00000   0.00016   0.00000   0.08995   0.05270
  26        3PX         0.00001   0.00000   0.00000   0.00000   0.00000
  27        3PY         0.00000   0.00008   0.00000   0.00000   0.00000
  28        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28
  26        3PX         0.00082
  27        3PY         0.00000   0.00164
  28        3PZ         0.00000   0.00000   0.00147
     Gross orbital populations:
                         Total     Alpha     Beta      Spin
   1 1   S  1S          2.00009   1.00005   1.00005   0.00000
   2        2S          2.00458   1.00229   1.00229   0.00000
   3        3S          0.90134   0.45067   0.45067   0.00000
   4        4S          0.88955   0.44478   0.44478   0.00000
   5        5PX         1.99760   0.99880   0.99880   0.00000
   6        5PY         1.99521   0.99760   0.99760   0.00000
   7        5PZ         1.99612   0.99806   0.99806   0.00000
   8        6PX         0.96983   0.48491   0.48491   0.00000
   9        6PY         0.60412   0.30206   0.30206   0.00000
  10        6PZ         0.73509   0.36755   0.36755   0.00000
  11        7PX         1.01319   0.50659   0.50659   0.00000
  12        7PY         0.37966   0.18983   0.18983   0.00000
  13        7PZ         0.60289   0.30145   0.30145   0.00000
  14        8D 0        0.00472   0.00236   0.00236   0.00000
  15        8D+1        0.00118   0.00059   0.00059   0.00000
  16        8D-1        0.05619   0.02810   0.02810   0.00000
  17        8D+2        0.00827   0.00413   0.00413   0.00000
  18        8D-2        0.00000   0.00000   0.00000   0.00000
  19 2   H  1S          0.70027   0.35014   0.35014   0.00000
  20        2S          0.18485   0.09242   0.09242   0.00000
  21        3PX         0.00911   0.00455   0.00455   0.00000
  22        3PY         0.01327   0.00663   0.00663   0.00000
  23        3PZ         0.01269   0.00634   0.00634   0.00000
  24 3   H  1S          0.70027   0.35014   0.35014   0.00000
  25        2S          0.18485   0.09242   0.09242   0.00000
  26        3PX         0.00911   0.00455   0.00455   0.00000
  27        3PY         0.01327   0.00663   0.00663   0.00000
  28        3PZ         0.01269   0.00634   0.00634   0.00000
          Condensed to atoms (all electrons):
               1          2          3
     1  S   15.464386   0.347622   0.347622
     2  H    0.347622   0.593726  -0.021164
     3  H    0.347622  -0.021164   0.593726
          Atomic-Atomic Spin Densities.
               1          2          3
     1  S    0.000000   0.000000   0.000000
     2  H    0.000000   0.000000   0.000000
     3  H    0.000000   0.000000   0.000000
 Mulliken charges and spin densities:
               1          2
     1  S   -0.159630   0.000000
     2  H    0.079815   0.000000
     3  H    0.079815   0.000000
 Sum of Mulliken charges =   0.00000   0.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  S    0.000000   0.000000
 Electronic spatial extent (au):  <R**2>=             43.5238
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.2984  Tot=              1.2984
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.4315   YY=            -12.1694   ZZ=            -13.4789
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.4049   YY=              1.8572   ZZ=              0.5477
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             -1.7039  XYY=              0.0000
  XXY=              0.0000  XXZ=             -0.4676  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -1.1990  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -21.8062 YYYY=            -21.6475 ZZZZ=            -23.2180 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -7.6324 XXZZ=             -7.7889 YYZZ=             -6.2981
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.285956109908D+01 E-N=-9.751499944488D+02  KE= 3.986485064155D+02
 Symmetry A1   KE= 3.223252131909D+02
 Symmetry A2   KE= 9.278331336978D-35
 Symmetry B1   KE= 3.857771080251D+01
 Symmetry B2   KE= 3.774558242213D+01
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (A1)--O         -91.963525        121.177560
   2         (A1)--O          -8.965633         18.704704
   3         (B2)--O          -6.647695         17.578298
   4         (A1)--O          -6.646545         17.587543
   5         (B1)--O          -6.643912         17.604959
   6         (A1)--O          -0.977288          2.028279
   7         (B2)--O          -0.583535          1.294494
   8         (A1)--O          -0.495076          1.664521
   9         (B1)--O          -0.380168          1.683897
  10         (A1)--V           0.160130          0.886916
  11         (B2)--V           0.171302          0.971666
  12         (B2)--V           0.459223          1.020253
  13         (A1)--V           0.553410          1.305762
  14         (A1)--V           0.692830          2.762673
  15         (B1)--V           0.698579          2.839090
  16         (A1)--V           0.737858          1.656783
  17         (A2)--V           0.776132          1.589180
  18         (B1)--V           0.787910          1.624024
  19         (B2)--V           0.799544          2.953188
  20         (A1)--V           0.866642          2.907453
  21         (A1)--V           1.170167          2.142956
  22         (B2)--V           1.259165          2.170842
  23         (B2)--V           1.611593          2.044272
  24         (A2)--V           1.645559          2.116193
  25         (B1)--V           1.747534          2.220285
  26         (A1)--V           1.824294          2.369134
  27         (A1)--V           2.321255          3.807462
  28         (B2)--V           2.400153          3.750242
 Total kinetic energy from orbitals= 3.986485064155D+02
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  S(33)              0.00000       0.00000       0.00000       0.00000
     2  H(1)               0.00000       0.00000       0.00000       0.00000
     3  H(1)               0.00000       0.00000       0.00000       0.00000
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   Atom        0.000000      0.000000      0.000000
     3   Atom        0.000000      0.000000      0.000000
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000000      0.000000      0.000000
     2   Atom        0.000000      0.000000      0.000000
     3   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 S(33)  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
 
              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
     2 H(1)   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
 
              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
     3 H(1)   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 Mar 25 23:56:56 2019, MaxMem=    33554432 cpu:         0.1
 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2S1\LOOS\25-Mar-2019\0\
 \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.3453182
 2,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G
 09RevD.01\State=1-A1\HF=-398.6945594\MP2=-398.8391981\MP3=-398.8592735
 \PUHF=-398.6945594\PMP2-0=-398.8391981\MP4SDQ=-398.8614156\CCSD=-398.8
 617485\CCSD(T)=-398.8650923\RMSD=8.973e-09\PG=C02V [C2(S1),SGV(H2)]\\@


 READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE
 MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE.
                                           -- DOMENICO SCARLATTI (1738)
 Job cpu time:       0 days  0 hours  0 minutes  7.0 seconds.
 File lengths (MBytes):  RWF=     54 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Mon Mar 25 23:56:56 2019.