 Entering Gaussian System, Link 0=g03.exe
 Input=D:\g03wjobs\prior1\Hg-energy.gjf
 Output=D:\g03wjobs\prior1out\Hg-energy.out
 Initial command:
 D:\G03W\l1.exe .\gxx.inp D:\g03wjobs\prior1out\Hg-energy.out /scrdir=.\
 Entering Link 1 = D:\G03W\l1.exe PID=      4060.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
                  All Rights Reserved.
  
 This is the Gaussian(R) 03 program.  It is based on the
 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.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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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
 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
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 Cite this work as:
 Gaussian 03, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, 
 K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, 
 V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, 
 G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, 
 R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, 
 H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, 
 P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, 
 V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, 
 O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, 
 J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, 
 J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, 
 I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, 
 C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, 
 B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, 
 Gaussian, Inc., Wallingford CT, 2004.
 
 ******************************************
 Gaussian 03:  IA32W-G03RevD.01 13-Oct-2005
                05-Mar-2008 
 ******************************************
 %chk=MgO.chk
 %mem=26MW
 %nproc=4
 Will use up to    4 processors via shared memory.
 ------------------------
 # ub3lyp/GENECP units=au
 ------------------------
 1/20=1,38=1/1;
 2/17=6,18=5,40=1/2;
 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3;
 4/7=2/1;
 5/5=2,32=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 99/5=1,9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 HG                    19.89881   19.89881   6.47783 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic     Atomic              Coordinates (Angstroms)
 Number     Number      Type              X           Y           Z
 ---------------------------------------------------------------------
    1         80             0       10.529999   10.529999    3.427921
 ---------------------------------------------------------------------
 Stoichiometry    Hg
 Framework group  OH[O(Hg)]
 Deg. of freedom     0
 Full point group                 OH
 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         80             0        0.000000    0.000000    0.000000
 ---------------------------------------------------------------------
 General basis read from cards:  (5D, 7F)
 ===================================================================================================================================
 Pseudopotential Parameters 
 ===================================================================================================================================
  Center     Atomic      Valence      Angular      Power                                                       Coordinates
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient                X           Y           Z
 ===================================================================================================================================
    1         80           20                                                                       0.000000  0.000000  0.000000
                                      G and up 
                                                     1        4.8576400      -11.51618000
                                      S - G
                                                     0        1.1735700        4.09547000
                                                     2        3.7096600     -310.08898000
                                                     2        4.1879300      394.68735000
                                      P - G
                                                     0        0.9591300        3.61202000
                                                     2        2.9926800     -148.42850000
                                                     2        3.5835300      211.83161000
                                      D - G
                                                     0       35.5466500        8.27074000
                                                     2        5.2931800       92.85678000
                                      F - G
                                                     0        1.8097800        6.28302000
 ===================================================================================================================================
 There are    10 symmetry adapted basis functions of AG  symmetry.
 There are     3 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     4 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     4 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    31 basis functions,    62 primitive gaussians,    34 cartesian basis functions
    10 alpha electrons       10 beta electrons
       nuclear repulsion energy         0.0000000000 Hartrees.
 NAtoms=    1 NActive=    1 NUniq=    1 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=      28 NPrTT=     104 LenC2=      29 LenP2D=     104.
 LDataN:  DoStor=F MaxTD1= 6 Len=  172
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=    31 RedAO= T  NBF=    10     3     3     3     0     4     4     4
 NBsUse=    31 1.00D-06 NBFU=    10     3     3     3     0     4     4     4
 Defaulting to unpruned grid for atomic number  80.
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 4.78D-02 ExpMax= 2.55D+01 ExpMxC= 2.55D+01 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=         4 IDoV=1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Defaulting to unpruned grid for atomic number  80.
 Defaulting to unpruned grid for atomic number  80.
 Defaulting to unpruned grid for atomic number  80.
 Defaulting to unpruned grid for atomic number  80.
 Initial guess orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
                 (EG) (EG)
       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G)
                 (EG) (T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U)
                 (EG) (EG) (T2G) (T2G) (T2G)
 Beta  Orbitals:
       Occupied  (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
                 (EG) (EG)
       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G)
                 (EG) (T2G) (EG) (T2G) (T2G) (T1U) (T1U) (T1U)
                 (EG) (EG) (T2G) (T2G) (T2G)
 The electronic state of the initial guess is 1-A1G.
 <S**2> of initial guess= 0.0000
 Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-02.
 Requested convergence on             energy=1.00D-02.
 No special actions if energy rises.
 Keep R1 and R2 integrals in memory in canonical form, NReq=     2068555.
 Defaulting to unpruned grid for atomic number  80.
 Defaulting to unpruned grid for atomic number  80.
 Defaulting to unpruned grid for atomic number  80.
 Defaulting to unpruned grid for atomic number  80.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 Density matrix breaks symmetry, PCut= 1.00D-04
 Density has only Abelian symmetry.
 SCF Done:  E(UB+HF-LYP) =  -153.819521463     A.U. after    9 cycles
             Convg  =    0.5251D-05             -V/T =  4.1478
             S**2   =   0.0000
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.0000,   after     0.0000

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
                 (T2G) (A1G)
       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
                 (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G)
                 (T1U) (T1U) (T1U) (A1G)
 Beta  Orbitals:
       Occupied  (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
                 (T2G) (A1G)
       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
                 (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G)
                 (T1U) (T1U) (T1U) (A1G)
 The electronic state is 1-A1G.
 Alpha  occ. eigenvalues --   -4.50663  -2.59459  -2.59459  -2.59459  -0.42103
 Alpha  occ. eigenvalues --   -0.42103  -0.42103  -0.42103  -0.42103  -0.26826
 Alpha virt. eigenvalues --   -0.02518  -0.02518  -0.02518   0.13110   0.22592
 Alpha virt. eigenvalues --    0.22592   0.22592   0.37969   0.37969   0.37969
 Alpha virt. eigenvalues --    0.37969   0.37969   1.68410   1.68410   1.68410
 Alpha virt. eigenvalues --    1.68410   1.68410   6.28647   6.28647   6.28647
 Alpha virt. eigenvalues --   33.24877
  Beta  occ. eigenvalues --   -4.50663  -2.59459  -2.59459  -2.59459  -0.42103
  Beta  occ. eigenvalues --   -0.42103  -0.42103  -0.42103  -0.42103  -0.26826
  Beta virt. eigenvalues --   -0.02518  -0.02518  -0.02518   0.13110   0.22592
  Beta virt. eigenvalues --    0.22592   0.22592   0.37969   0.37969   0.37969
  Beta virt. eigenvalues --    0.37969   0.37969   1.68410   1.68410   1.68410
  Beta virt. eigenvalues --    1.68410   1.68410   6.28647   6.28647   6.28647
  Beta virt. eigenvalues --   33.24877
          Condensed to atoms (all electrons):
              1
     1  Hg  20.000000
 Mulliken atomic charges:
              1
     1  Hg   0.000000
 Sum of Mulliken charges=   0.00000
 Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Hg   0.000000
 Sum of Mulliken charges=   0.00000
          Atomic-Atomic Spin Densities.
              1
     1  Hg   0.000000
 Mulliken atomic spin densities:
              1
     1  Hg   0.000000
 Sum of Mulliken spin densities=   0.00000
 Electronic spatial extent (au):  <R**2>=    53.7942
 Charge=     0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=     0.0000    Y=     0.0000    Z=     0.0000  Tot=     0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=   -24.1183   YY=   -24.1183   ZZ=   -24.1183
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=     0.0000   YY=     0.0000   ZZ=     0.0000
   XY=     0.0000   XZ=     0.0000   YZ=     0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=     0.0000  YYY=     0.0000  ZZZ=     0.0000  XYY=     0.0000
  XXY=     0.0000  XXZ=     0.0000  XZZ=     0.0000  YZZ=     0.0000
  YYZ=     0.0000  XYZ=     0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=   -32.2645 YYYY=   -32.2645 ZZZZ=   -32.2645 XXXY=     0.0000
 XXXZ=     0.0000 YYYX=     0.0000 YYYZ=     0.0000 ZZZX=     0.0000
 ZZZY=     0.0000 XXYY=   -10.7548 XXZZ=   -10.7548 YYZZ=   -10.7548
 XXYZ=     0.0000 YYXZ=     0.0000 ZZXY=     0.0000
 N-N= 0.000000000000D+00 E-N=-3.192150411031D+02  KE= 4.886504480755D+01
 Symmetry AG   KE= 1.629122371432D+01
 Symmetry B1G  KE= 5.573134971739D+00
 Symmetry B2G  KE= 5.573134971739D+00
 Symmetry B3G  KE= 5.573134971739D+00
 Symmetry AU   KE= 0.000000000000D+00
 Symmetry B1U  KE= 5.284805392670D+00
 Symmetry B2U  KE= 5.284805392670D+00
 Symmetry B3U  KE= 5.284805392670D+00
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  Hg(199             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
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   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 Hg(199 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
 

 ---------------------------------------------------------------------------------

 1|1|UNPC-UNK|SP|UB3LYP|GenECP|Hg1|PCUSER|05-Mar-2008|0||# ub3lyp/GENEC
 P units=au||Title Card Required||0,1|Hg,0,10.5299991853,10.5299991853,
 3.4279212235||Version=IA32W-G03RevD.01|State=1-A1G|HF=-153.8195215|S2=
 0.|S2-1=0.|S2A=0.|RMSD=5.251e-006|Thermal=0.|Dipole=0.,0.,0.|PG=OH [O(
 Hg1)]||@


 EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO
 ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA.  -- WALLACE STERLING
 Job cpu time:  0 days  0 hours  0 minutes  9.0 seconds.
 File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=     13 Scr=      1
 Normal termination of Gaussian 03 at Wed Mar 05 13:13:14 2008.
