
 Primary working directories:    /scratch/21537
 Secondary working directories:  /scratch/21537

 CPU=Opteron 2190.691:2190.691 MHz
 Using default tuning parameters for Opteron_acml_i8
 mxmblk= 64  mxmbln= 64  ncache= 131072  mindgm=  8  mindgv= 32  mindgc= 16  mindgl=  5  mindgr=  1  noblas=0  nroll=2  minvec=7
 default implementation of scratch files=df  

 ***,Xe.OH
 memory,200,M
 gprint,distance=1,angle=1
 rOH=0.97
 R=4.0
 theta=180.0
 geometry={X,Y,ANGSTROM
 O,
 H, O, rOH,
 Xe, O, R, H, 180.0}
 basis={
                                                                                 !
                                                                                 !  Literature Citation
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                                        ! H     : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                         ! He    : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
                                                                        !Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                                       !Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
                                                         !Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
                                                          !Ca     : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
                                                                                 !
                                                                                 !  POLARIZATION AND/OR DIFFUSE FUNCTIONS
                                                                                 !Elements                             References
                                                                                 !--------                             ---------
                                                                        ! H    :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
                                                        ! He   :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
                                                    ! B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
                                                                                 !         6769 (1992).
                                                          !Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
                                                                                 !
                                                                                 ! HYDROGEN     (6s,3p,2d,1f) -> [4s,3p,2d,1f]
                                                                                 ! HYDROGEN     Diffuse (1s,1p,1d,1f)
 s,H ,0.826400000E+02,0.124100000E+02,0.282400000E+01,0.797700000E+00,0.258100000E+00,0.898900000E-01,0.236300000E-01
 c,1.6, 0.200600000E-02, 0.153430000E-01, 0.755790000E-01, 0.256875000E+00, 0.497368000E+00, 0.296133000E+00
 c,4.4, 0.100000000E+01
 c,5.5, 0.100000000E+01
 c,6.6, 0.100000000E+01
 c,7.7, 0.100000000E+01
 p,H ,0.229200000E+01,0.838000000E+00,0.292000000E+00,0.848000000E-01
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 d,H ,0.206200000E+01,0.662000000E+00,0.190000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 f,H ,0.139700000E+01,0.360000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
                                                                                 !
                                                                               ! OXYGEN       (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
                                                                                 ! OXYGEN       Diffuse (1s,1p,1d,1f,1g)
 s,O ,0.614200000E+05,0.919900000E+04,0.209100000E+04,0.590900000E+03,0.192300000E+03,0.693200000E+02,0.269700000E+02,0.111000000E+02,0.468200000E+01,0.142800000E+01,0.554700000E+00,0.206700000E+00,0.695900000E-01
 c,1.12, 0.900000000E-04, 0.698000000E-03, 0.366400000E-02, 0.152180000E-01, 0.524230000E-01, 0.145921000E+00, 0.305258000E+00, 0.398508000E+00, 0.216980000E+00, 0.175940000E-01,-0.250200000E-02, 0.954000000E-03
 c,1.12,-0.200000000E-04,-0.159000000E-03,-0.829000000E-03,-0.350800000E-02,-0.121560000E-01,-0.362610000E-01,-0.829920000E-01,-0.152090000E+00,-0.115331000E+00, 0.288979000E+00, 0.586128000E+00, 0.277624000E+00
 c,10.10, 0.100000000E+01
 c,11.11, 0.100000000E+01
 c,12.12, 0.100000000E+01
 c,13.13, 0.100000000E+01
 p,O ,0.634200000E+02,0.146600000E+02,0.445900000E+01,0.153100000E+01,0.530200000E+00,0.175000000E+00,0.534800000E-01
 c,1.6, 0.604400000E-02, 0.417990000E-01, 0.161143000E+00, 0.356731000E+00, 0.448309000E+00, 0.244940000E+00
 c,4.4, 0.100000000E+01
 c,5.5, 0.100000000E+01
 c,6.6, 0.100000000E+01
 c,7.7, 0.100000000E+01
 d,O ,0.377500000E+01,0.130000000E+01,0.444000000E+00,0.154000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 c,4.4, 0.100000000E+01
 f,O ,0.266600000E+01,0.859000000E+00,0.324000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 g,O ,0.184600000E+01,0.714000000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
                                                                                 !
                                                                                 !
                                                                                 !  Literature Citation
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                            !Ga-As,In-Sb, Tl-Bi   : K.A. Peterson, J. Chem. Phys., in press (2003).
                                                    !Se-Kr, Te-Xe, Po-Rn  : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dol
                                                                                 !, J. Chem. Phys., in press (2003).
                                                                                 !
                                                                                 !  POLARIZATION AND/OR DIFFUSE FUNCTIONS
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                            !Ga-As,In-Sb, Tl-Bi   : K.A. Peterson, J. Chem. Phys., in press (2003).
                                                    !Se-Kr, Te-Xe, Po-Rn  : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dol
                                                                                 !, J. Chem. Phys., in press (2003).
                                                                                 !
                                                                  ! XENON        (14s,11p,12d,2f,1g) -> [6s,6p,4d,2f,1g] matched wi
                                                                                 ! XENON        Diffuse (1s,1p,1d,1f,1g)
 s,XE,0.187743000E+05,0.282481000E+04,0.640088000E+03,0.172616000E+03,0.295169000E+02,0.184448000E+02,0.115238000E+02,0.661890000E+01,0.299552000E+01,0.164937000E+01,0.860679000E+00,0.442246000E+00,0.208182000E+00,0.948280000E-01,0.368000000E-01
 c,1.14, 0.680000000E-04, 0.501000000E-03, 0.209700000E-02, 0.449300000E-02,-0.471510000E-01, 0.374033000E+00,-0.512826000E+00,-0.478624000E+00, 0.596471000E+00, 0.715398000E+00, 0.155110000E+00, 0.274300000E-02, 0.142000000E-02, 0.400000000E-05
 c,1.14, 0.360000000E-04, 0.262000000E-03, 0.110900000E-02, 0.234800000E-02,-0.187980000E-01, 0.171389000E+00,-0.268223000E+00,-0.196055000E+00, 0.335646000E+00, 0.596828000E+00, 0.167022000E+00,-0.575233000E+00,-0.642055000E+00,-0.157468000E+00
 c,11.11, 0.100000000E+01
 c,12.12, 0.100000000E+01
 c,13.13, 0.100000000E+01
 c,14.14, 0.100000000E+01
 c,15.15, 0.100000000E+01
 p,XE,0.613331000E+03,0.141710000E+03,0.203106000E+02,0.110331000E+02,0.689513000E+01,0.324166000E+01,0.166535000E+01,0.819786000E+00,0.387304000E+00,0.171566000E+00,0.726410000E-01,0.288000000E-01
 c,1.11, 0.138000000E-03, 0.853000000E-03, 0.550240000E-01,-0.252988000E+00, 0.974600000E-02, 0.526797000E+00, 0.501832000E+00, 0.121588000E+00, 0.418400000E-02, 0.121400000E-02,-0.188000000E-03
 c,1.11,-0.490000000E-04,-0.361000000E-03,-0.203090000E-01, 0.102938000E+00,-0.230910000E-01,-0.223126000E+00,-0.261848000E+00, 0.672780000E-01, 0.470847000E+00, 0.486560000E+00, 0.159734000E+00
 c,8.8, 0.100000000E+01
 c,9.9, 0.100000000E+01
 c,10.10, 0.100000000E+01
 c,11.11, 0.100000000E+01
 c,12.12, 0.100000000E+01
 d,XE,0.627684000E+03,0.190613000E+03,0.743150000E+02,0.314406000E+02,0.145656000E+02,0.613546000E+01,0.361670000E+01,0.208465000E+01,0.119518000E+01,0.681848000E+00,0.380727000E+00,0.167600000E+00,0.639000000E-01
 c,1.12, 0.320000000E-04, 0.298000000E-03, 0.154100000E-02, 0.648700000E-02,-0.148640000E-01, 0.125940000E+00, 0.298802000E+00, 0.352262000E+00, 0.248471000E+00, 0.103750000E+00, 0.267520000E-01, 0.276100000E-02
 c,10.10, 0.100000000E+01
 c,11.11, 0.100000000E+01
 c,12.12, 0.100000000E+01
 c,13.13, 0.100000000E+01
 f,XE,0.661900000E+00,0.297900000E+00,0.159100000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
 c,3.3, 0.100000000E+01
 g,XE,0.527800000E+00,0.265900000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
  
  
                                                                                 ! Effective Core Potentials
                                                                                 ! -------------------------
 ECP,xe,28,4;
 1;                                                                              ! G POTENTIAL
 2, 1.00000000,.000000000;
 3;                                                                              ! S-G POTENTIAL
 2, 40.0051840,49.9979620;
 2, 17.8122140,281.013303;
 2, 9.30415000,61.5382550;
 4;                                                                              ! P-G POTENTIAL
 2, 15.7017720,67.4391420;
 2, 15.2586080,134.874711;
 2, 9.29218400,14.6633000;
 2, 8.55900300,29.3547300;
 6;                                                                              ! D-G POTENTIAL
 2, 15.1856000,35.4369080;
 2, 14.2845000,53.1957720;
 2, 7.12188900,9.04623200;
 2, 6.99196300,13.2236810;
 2,0.623946000,.084853000;
 2,0.647284000,.044155000;
 4;                                                                              ! F-G POTENTIAL
 2, 20.8815570,-23.089295;
 2, 20.7834430,-30.074475;
 2, 5.25338900,-.28822700;
 2, 5.36118800,-.38692400;
 }
 {RHF;START,ATDENS;wf,35,2,1,0;occ,9,4,4,1;closed,9,3,4,1;orbprint,4}
 ECOMP=energy
 dummy,Xe,
 {RHF;START,ATDENS;wf,9,2,1,0;occ,3,1,1,0;closed,3,0,1,0;orbprint,4}
 EOH=energy
 dummy,H,O,
 {RHF;START,ATDENS}
 EXE=energy
  
 ECPC=(ECOMP-EOH-EXE)*tocm

 Variables initialized (517), CPU time= 0.01 sec
 Commands  initialized (293), CPU time= 0.01 sec, 434 directives.
 Default parameters read. Elapsed time= 0.05 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2006.1 linked 19 Sep 2006 09:53:25


 **********************************************************************************************************************************
 LABEL *   Xe.OH                                                                         
 Linux-2.6.4-52-smp/f08(x86_64) 64 bit version (pgf6.1-6/acml)                           DATE:  30-Jul-07         TIME: 10:16:35  
 **********************************************************************************************************************************

 Patch level:      34
 **********************************************************************************************************************************

 SETTING ROH            =         0.97000000                                  
 SETTING R              =         4.00000000                                  
 SETTING THETA          =       180.00000000                                  

 Variable memory set to  200000000 words,  buffer space   230000 words



 Recomputing integrals since basis changed


 Using spherical harmonics


1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: X,Y
 Symmetry elements: X,Y
 Rotational constants:       2.0314588      2.0314588      0.0000000 GHz

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  O       8.00    0.000000000    0.000000000    6.679559537
   2  H       1.00    0.000000000    0.000000000    8.512593746
   3  XE     26.00    0.000000000    0.000000000   -0.879344418

 Bond lengths in Bohr (Angstrom)

 1-2  1.833034209
     (0.970000000)

 NUCLEAR CHARGE:                   35
 NUMBER OF PRIMITIVE AOS:         364
 NUMBER OF SYMMETRY AOS:          296
 NUMBER OF CONTRACTIONS:          218   (  86A1  +  52B1  +  52B2  +  28A2  )
 NUMBER OF CORE ORBITALS:          10   (   5A1  +   2B1  +   2B2  +   1A2  )
 NUMBER OF VALENCE ORBITALS:        9   (   5A1  +   2B1  +   2B2  +   0A2  )


 NUCLEAR REPULSION ENERGY   34.64989708

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 2 1 3 2 1 3   2 1 1 1 1 1 1 1 1 1
                                        1 2 1 2 1 2 1 2 1 2   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 2 1 2 1 2   1 2 1 2 1 2 1 2 1 2
                                        1 3 2 1 3 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 2 1 2   1 1 1 1 1 1 1 1 1 1
                                        1 1 1 2 1 2 1 2 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 2 1 2   1 1 1 1 1 1 1 1 1 1
                                        1 1 1 2 1 2 1 2 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 1 1 1 1 1   1 1 1 1 1 2 1 2

 Eigenvalues of metric

         1 0.931E-04 0.179E-03 0.424E-03 0.645E-03 0.910E-03 0.116E-02 0.147E-02 0.395E-02
         2 0.179E-03 0.149E-02 0.734E-02 0.110E-01 0.115E-01 0.241E-01 0.291E-01 0.350E-01
         3 0.179E-03 0.149E-02 0.734E-02 0.110E-01 0.115E-01 0.241E-01 0.291E-01 0.350E-01
         4 0.217E-01 0.274E-01 0.793E-01 0.881E-01 0.153E+00 0.193E+00 0.249E+00 0.272E+00


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     202.899 MB (compressed) written to integral file ( 28.3%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:   73056576.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   5  SEGMENT LENGTH:   15999906      RECORD LENGTH: 524288

 Memory used in sort:      16.56 MW

 SORT1 READ   89598397. AND WROTE   43161873. INTEGRALS IN  126 RECORDS. CPU TIME:     4.60 SEC, REAL TIME:     6.28 SEC
 SORT2 READ   43161873. AND WROTE   73056576. INTEGRALS IN  774 RECORDS. CPU TIME:     3.80 SEC, REAL TIME:     5.80 SEC

 FILE SIZES:   FILE 1:  205.8 MBYTE,  FILE 4:  528.5 MBYTE,   TOTAL:  734.4 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      174.12       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *        90.30     90.08
 REAL TIME  *        96.03 SEC
 DISK USED  *       734.90 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      18+   17-    SPACE SYMMETRY=2    SPIN SYMMETRY=Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN) 

 Number of closed-shell orbitals:   17 (   9   3   4   1 )
 Number of open-shell orbitals:      1 (   0   1   0   0 )


 Orbital guess generated from atomic densities.  Occupancy:    9   4   4   1

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -403.70488861    613.513584   0.000000   0.000000   0.852445    0
    2      0.000D+00      0.265D-02      -403.30312219    608.684960   0.000000   0.000000  -6.194234    1
    3      0.162D-01      0.893D-02      -403.36799850    608.862253   0.000000   0.000000  -5.638873    2
    4      0.248D-02      0.693D-02      -403.56992358    613.166541   0.000000   0.000000   0.653836    1
    5      0.191D-01      0.944D-02      -403.68208805    613.950195   0.000000   0.000000   0.798634    2
    6      0.592D-02      0.425D-02      -403.71209482    613.749727   0.000000   0.000000   0.794346    3
    7      0.354D-02      0.174D-02      -403.68977041    613.336894   0.000000   0.000000   0.323278    4
    8      0.406D-02      0.154D-02      -403.71589772    613.471543   0.000000   0.000000   0.717862    5
    9      0.211D-02      0.675D-03      -403.69239160    613.184050   0.000000   0.000000   0.297199    6
   10      0.409D-02      0.154D-02      -403.71535822    613.384639   0.000000   0.000000   0.676921    7
   11      0.177D-02      0.652D-03      -403.71421905    613.397103   0.000000   0.000000   0.668002    8
   12      0.261D-02      0.727D-03      -403.72052444    613.429613   0.000000   0.000000   0.760165    9
   13      0.132D-02      0.620D-04      -403.72023594    613.419046   0.000000   0.000000   0.751553    9
   14      0.372D-03      0.162D-03      -403.72046109    613.423605   0.000000   0.000000   0.756816    9
   15      0.460D-03      0.844D-04      -403.72051748    613.423393   0.000000   0.000000   0.756508    9
   16      0.246D-03      0.476D-04      -403.72054162    613.423538   0.000000   0.000000   0.757060    9
   17      0.627D-04      0.141D-04      -403.72054393    613.423728   0.000000   0.000000   0.757186    6
   18      0.276D-04      0.856D-06      -403.72054394    613.423691   0.000000   0.000000   0.757173    6
   19      0.148D-05      0.120D-06      -403.72054394    613.423706   0.000000   0.000000   0.757176    0

 Final alpha occupancy:   9   4   4   1
 Final beta  occupancy:   9   3   4   1

 !RHF STATE 1.2 ENERGY               -403.720543935427
 Nuclear energy                        34.64989708
 One-electron energy                 -745.08229407
 Two-electron energy                  306.71185305
 Virial quotient                       -2.00893925
 !RHF STATE 1.2 DIPOLE MOMENT           0.00000000     0.00000000     0.75717607
 Dipole moment /Debye                   0.00000000     0.00000000     1.92442356

 ELECTRON ORBITALS
 =================


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2pz     1 2pz     1 2pz     1 2pz  
                                   1 2pz     1 3d0     1 3d2+    1 3d0     1 3d2+    1 3d0     1 3d2+    1 3d0     1 3d2+    1 4f0  
                                   1 4f2+    1 4f0     1 4f2+    1 4f0     1 4f2+    1 5g0     1 5g4+    1 5g2+    1 5g0     1 5g4+ 
                                   1 5g2+    2 1s      2 1s      2 1s      2 1s      2 1s      2 2pz     2 2pz     2 2pz     2 2pz  
                                   2 3d0     2 3d2+    2 3d0     2 3d2+    2 3d0     2 3d2+    2 4f0     2 4f2+    2 4f0     2 4f2+ 
                                   3 1s      3 1s      3 1s      3 1s      3 1s      3 1s      3 1s      3 2pz     3 2pz     3 2pz  
                                   3 2pz     3 2pz     3 2pz     3 2pz     3 3d0     3 3d2+    3 3d0     3 3d2+    3 3d0     3 3d2+ 
                                   3 3d0     3 3d2+    3 3d0     3 3d2+    3 4f0     3 4f2+    3 4f0     3 4f2+    3 4f0     3 4f2+ 
                                   3 5g0     3 5g4+    3 5g2+    3 5g0     3 5g4+    3 5g2+ 

   1.1   2   -20.6205  -56.5293  1.000325  0.001450  0.000342 -0.003331  0.002799  0.002307  0.007323 -0.003151 -0.003240  0.000994
                                 0.000718  0.000045  0.000075 -0.000147 -0.000328  0.000446  0.000049  0.001011 -0.000008  0.000028
                                -0.000003  0.000030 -0.000006  0.000265  0.000027  0.000022  0.000000 -0.000006  0.000031  0.000000
                                 0.000007  0.000168 -0.000069 -0.002651 -0.002623 -0.000178  0.000052 -0.000223 -0.000434  0.000028
                                -0.000012  0.000005  0.000368 -0.000023  0.000612 -0.000032 -0.000068 -0.000007 -0.000174  0.000030
                                 0.000020 -0.000048  0.000077 -0.000180  0.000207 -0.000224  0.000156 -0.000002 -0.000017 -0.000021
                                 0.000051 -0.000007 -0.000049  0.000074  0.000005  0.000000 -0.000030  0.000000  0.000064  0.000001
                                -0.000079 -0.000001 -0.000004  0.000001 -0.000008  0.000000  0.000033 -0.000001 -0.000068  0.000001
                                 0.000008  0.000000  0.000000 -0.000020  0.000000  0.000000

   2.1   2    -8.3903  -40.2931  0.000000  0.000000  0.000000  0.000007  0.000013  0.000022  0.000001  0.000000  0.000004 -0.000002
                                 0.000007  0.000000  0.000000  0.000001  0.000000 -0.000002  0.000000  0.000003  0.000000  0.000000
                                 0.000000  0.000000  0.000000 -0.000001  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000000  0.000001  0.000002 -0.000007 -0.000028 -0.000007  0.000000  0.000000  0.000009  0.000011
                                 0.000000  0.000000 -0.000002  0.000000 -0.000006  0.000000  0.000000  0.000000  0.000002  0.000000
                                 1.000012 -0.000034  0.000058 -0.000119  0.000101 -0.000108  0.000047 -0.000115 -0.000110 -0.000013
                                 0.000067  0.000046  0.000014  0.000005 -0.000017  0.000001 -0.000007  0.000000  0.000008  0.000000
                                -0.000006  0.000000  0.000002  0.000000  0.000001  0.000000  0.000000  0.000000 -0.000002  0.000000
                                 0.000000  0.000000  0.000000 -0.000001  0.000000  0.000000

   3.1   2    -6.1239  -35.4422 -0.000005 -0.000019 -0.000012  0.000086  0.000117  0.000084  0.000005 -0.000006  0.000052 -0.000020
                                -0.000201  0.000000  0.000000  0.000001  0.000000  0.000032  0.000000 -0.000004  0.000000  0.000000
                                 0.000000  0.000005  0.000000  0.000018  0.000000 -0.000001  0.000000  0.000000  0.000007  0.000000
                                 0.000000  0.000030 -0.000051 -0.000075 -0.000015  0.000025  0.000000  0.000019  0.000047  0.000139
                                -0.000001  0.000000 -0.000010  0.000000 -0.000061  0.000000  0.000000  0.000000  0.000019  0.000000
                                 0.000029  0.000143 -0.000111  0.000139  0.000051  0.000097 -0.000146  1.000000 -0.000010  0.000038
                                -0.000127  0.000214 -0.000251  0.000047 -0.000070  0.000000  0.000020 -0.000001 -0.000019  0.000001
                                 0.000029  0.000000 -0.000080  0.000000 -0.000021  0.000001  0.000032  0.000000 -0.000037  0.000000
                                 0.000002  0.000000  0.000000 -0.000004  0.000000  0.000000

   4.1   2    -2.6544  -27.9111  0.000000  0.000001  0.000000  0.000001 -0.000003 -0.000001  0.000000  0.000000  0.000000 -0.000004
                                 0.000002  0.000000  0.000000  0.000000  0.000000 -0.000002  0.000001  0.000000  0.000005  0.000000
                                 0.000000  0.000000  0.000000 -0.000001  0.000002  0.000000  0.000000  0.000000  0.000000  0.000000
                                 0.000001 -0.000001  0.000002  0.000003  0.000000 -0.000001  0.000000  0.000000  0.000001 -0.000001
                                 0.000000  0.000000  0.000000 -0.000001  0.000000 -0.000005  0.000000  0.000000  0.000000  0.000002
                                 0.000000 -0.000011  0.000005 -0.000007 -0.000001 -0.000003  0.000003 -0.000004 -0.000005 -0.000002
                                 0.000002  0.000006  0.000001  0.000002 -0.034942  0.999376 -0.000001  0.000026  0.000002 -0.000025
                                -0.000002  0.000044  0.000002 -0.000028  0.000002 -0.000038 -0.000001  0.000012  0.000001 -0.000017
                                 0.000001  0.000002 -0.000013  0.000000  0.000000 -0.000001

   5.1   2    -2.6542  -27.9211 -0.000003 -0.000022 -0.000002 -0.000030  0.000067  0.000031  0.000013 -0.000006 -0.000001  0.000097
                                -0.000066  0.000001  0.000000 -0.000007  0.000000  0.000046  0.000000 -0.000014  0.000000  0.000000
                                 0.000000  0.000002  0.000000  0.000031  0.000000  0.000000  0.000000  0.000000  0.000005  0.000000
                                 0.000000  0.000028 -0.000056 -0.000063 -0.000002  0.000027  0.000002  0.000006 -0.000024  0.000022
                                -0.000001  0.000000  0.000012  0.000000  0.000014  0.000000 -0.000002  0.000000 -0.000003  0.000000
                                -0.000007  0.000122 -0.000077  0.000128 -0.000045  0.000099 -0.000076  0.000065  0.000015  0.000005
                                 0.000024 -0.000084  0.000021 -0.000055  0.999395  0.034943  0.000015  0.000000 -0.000051 -0.000001
                                 0.000047  0.000001 -0.000056 -0.000001 -0.000041 -0.000001 -0.000010  0.000001 -0.000017  0.000000
                                -0.000024  0.000000  0.000001  0.000000  0.000000  0.000000

   6.1   2    -1.3091  -12.0296 -0.002070  0.924140 -0.003782 -0.022603 -0.003418  0.030699  0.113790  0.001583  0.003533  0.004170
                                 0.007675  0.001585 -0.000654  0.006489  0.000078  0.014353 -0.002301  0.007404 -0.001621  0.000773
                                 0.000104  0.002918  0.000184  0.003637 -0.000096  0.000284  0.000001  0.000031  0.000922 -0.000014
                                 0.000022  0.446209 -0.027923 -0.179667 -0.159587 -0.002320 -0.006990 -0.012145 -0.011632  0.002647
                                 0.002455  0.000028  0.003923  0.000031  0.004793 -0.000166 -0.001097 -0.000033 -0.000936  0.000048
                                 0.000033 -0.001087  0.000221 -0.000601  0.000838 -0.001219  0.001921 -0.000036  0.000424 -0.000067
                                 0.000195 -0.000244  0.000322  0.000806 -0.000101 -0.000001 -0.000048 -0.000001  0.000182  0.000004
                                -0.000181 -0.000005  0.000329  0.000010 -0.000003  0.000003  0.000072 -0.000010 -0.000090  0.000013
                                 0.000008  0.000000 -0.000003  0.000001  0.000000  0.000005

   7.1   2    -1.0000  -16.3818  0.000009  0.001561  0.000026 -0.000130 -0.000575  0.000462  0.002802 -0.000007 -0.000132 -0.000794
                                 0.000231  0.000011 -0.000001  0.000028  0.000001 -0.000072  0.000003  0.000091 -0.000021  0.000007
                                 0.000003  0.000002  0.000003  0.000032  0.000012 -0.000001  0.000000  0.000001  0.000001  0.000000
                                -0.000002  0.002975 -0.000078 -0.000166 -0.001242 -0.000240 -0.000036 -0.000150 -0.000276  0.000155
                                 0.000019  0.000001  0.000048 -0.000002 -0.000114  0.000007 -0.000013 -0.000001  0.000051 -0.000001
                                -0.000049  1.000066 -0.000220  0.000551 -0.000612  0.000700 -0.000370 -0.000097  0.000886  0.000054
                                -0.000538  0.001050  0.000509  0.000121 -0.000211  0.000018  0.000046 -0.000006  0.000000  0.000002
                                 0.000650 -0.000055  0.000183 -0.000018  0.000008 -0.000005  0.000050  0.000004  0.000241 -0.000051
                                -0.000015  0.000000  0.000006  0.000079  0.000000 -0.000024

   8.1   2    -0.6627  -10.5108 -0.001870 -0.292246 -0.001303 -0.038548 -0.138595 -0.028127  0.782634 -0.003373 -0.020704 -0.042017
                                 0.014559  0.003840  0.000158  0.013835 -0.000249  0.021919  0.000206  0.001994  0.000355  0.001215
                                 0.000779  0.003480  0.001751  0.003584  0.000876  0.000395 -0.000001  0.000104  0.001098  0.000003
                                 0.000198  0.678337 -0.025454 -0.097967 -0.158086 -0.002018 -0.006309 -0.014576 -0.040249 -0.003009
                                 0.002181  0.000056  0.008598  0.000473  0.006527  0.000576 -0.001310 -0.000094 -0.001864 -0.000113
                                -0.000118 -0.008863 -0.001346  0.003543 -0.002470 -0.000518  0.005635  0.000148 -0.018278 -0.000221
                                 0.001405 -0.003442  0.006069  0.001672  0.000839  0.000001  0.000429 -0.000002 -0.001495  0.000002
                                -0.000781 -0.000006  0.002718  0.000002  0.000232 -0.000001 -0.001720  0.000001  0.002009 -0.000004
                                -0.000438  0.000000  0.000001  0.000683  0.000000 -0.000003

   9.1   2    -0.4458  -13.6394 -0.000191 -0.019367 -0.000242 -0.002227 -0.004214 -0.004306  0.027738 -0.000252 -0.000041  0.004306
                                 0.003969  0.000175  0.000007  0.000647 -0.000023  0.002373 -0.000027  0.001009  0.000182  0.000031
                                 0.000026  0.000264  0.000077  0.000304 -0.000026  0.000026  0.000000  0.000002  0.000140  0.000000
                                 0.000023  0.024989 -0.001784 -0.007758 -0.005032 -0.000108 -0.000167  0.000160 -0.000561 -0.001817
                                 0.000019 -0.000003  0.000274  0.000039  0.001165 -0.000025 -0.000034 -0.000003 -0.000292  0.000005
                                 0.000419 -0.005413  0.000521 -0.001028  0.004362 -0.006972  0.000418  0.000095  1.001514 -0.000042
                                 0.000390 -0.000256 -0.001902  0.002967  0.001026 -0.000026 -0.000598  0.000013  0.000352  0.000001
                                -0.003614  0.000063 -0.000696  0.000108 -0.000158  0.000031 -0.000004 -0.000073 -0.001270  0.000204
                                 0.000085  0.000000 -0.000027 -0.000357  0.000000  0.000080

  10.1   0     0.0259   -3.6531 -0.000761 -0.085492  0.005877  0.003843 -1.008273 -3.212297 -0.086136  0.010612 -0.119153 -0.868577
                                -0.961265  0.000307 -0.000211 -0.003214 -0.000626 -0.091772 -0.001308 -0.233473  0.004434 -0.000069
                                -0.000186 -0.008934 -0.000376 -0.030126 -0.000006 -0.000992 -0.000009 -0.000019 -0.002980  0.000010
                                 0.000030 -0.022505  0.050396  0.972236  2.727368  1.960976  0.002938 -0.035150 -0.286418 -0.531401
                                 0.000725  0.000033  0.024274 -0.000128 -0.002408  0.001280 -0.001863 -0.000009  0.008541  0.000062
                                -0.006523  0.057936 -0.015130  0.040180 -0.080983  0.106572 -0.312336 -0.000332 -0.020650 -0.000058
                                 0.002404 -0.027200  0.046503 -0.385222 -0.003197 -0.000034  0.013080 -0.000141 -0.029883  0.000396
                                 0.052791 -0.000581 -0.083169  0.001269  0.001353  0.000041 -0.008771 -0.000137  0.023462  0.000222
                                -0.002885  0.000000 -0.000011  0.008028  0.000000  0.000028

  11.1   0     0.0695   -4.8517  0.002281 -0.005664  0.009838 -0.031253 -0.063837  0.068357 -0.037228  0.001905 -0.033203 -0.183667
                                 0.595577 -0.000089 -0.000038 -0.001308 -0.000074 -0.042582 -0.000270 -0.016850  0.001062  0.000001
                                -0.000078 -0.005780 -0.000176 -0.011094  0.000073 -0.000565 -0.000002 -0.000007 -0.001963  0.000004
                                -0.000018 -0.017852  0.025672  0.259965 -0.434628 -0.161571  0.002310 -0.025525 -0.016344  0.025144
                                 0.001530  0.000020  0.004004 -0.000094 -0.022584  0.000674 -0.000931  0.000000  0.006013 -0.000032
                                -0.023223 -0.103253 -0.145766  0.399200 -0.566805  1.062149 -0.988519  0.003870 -0.093443  0.029108
                                -0.105900  0.188984 -0.527163  1.286149  0.001906  0.000054 -0.010053  0.000034  0.023145 -0.000161
                                -0.048278  0.000204  0.172669 -0.000908  0.003140 -0.000034 -0.014061  0.000112  0.027971 -0.000191
                                -0.000363  0.000000  0.000014  0.001507  0.000000 -0.000032

  12.1   0     0.0931   -5.0573  0.001198 -0.035465  0.012162 -0.181536 -0.345936 -0.272248  0.068044 -0.007420 -0.053447  0.264467
                                 0.934916  0.000664 -0.000092 -0.005947 -0.000326  0.032257 -0.000097  0.174630  0.005850 -0.000867
                                 0.000134  0.005487  0.000241  0.026416  0.000936  0.000132 -0.000004 -0.000022  0.004976  0.000008
                                 0.000153  0.022402 -0.053308 -0.125850  0.045647 -0.753284  0.001130  0.007534 -0.194567 -0.693492
                                -0.002139  0.000015  0.031498 -0.000199  0.211657 -0.003231 -0.002619 -0.000026 -0.034334  0.000854
                                 0.035805  0.066776  0.198721 -0.547092  0.840443 -1.750890  2.202587  0.002972 -0.091256  0.025486
                                -0.096009  0.190078 -0.593188  1.704435  0.014244 -0.000239 -0.010211 -0.000431  0.009007  0.001410
                                -0.054695 -0.001901  0.136374  0.005413  0.004926  0.000149 -0.020933 -0.000501  0.032680  0.000792
                                 0.000372  0.000000 -0.000033 -0.001190  0.000000  0.000073

  13.1   0     0.1292   -3.9376 -0.002500 -0.152494 -0.020107  0.111193  2.758229  9.160550 -0.192449 -0.016525  0.301236  1.550717
                                 2.838725 -0.001169 -0.000341  0.013288 -0.001310  0.138204 -0.002156  0.271231  0.003674  0.000994
                                -0.000446  0.010618 -0.000858  0.012254 -0.000950  0.002277 -0.000016 -0.000003 -0.003409  0.000010
                                -0.000002  0.140084 -0.036584 -1.763352 -8.371521 -2.549423  0.003488  0.056854  1.004669  2.732937
                                 0.000914  0.000024 -0.091598  0.000212 -0.278717  0.004631  0.006864 -0.000015  0.017636 -0.000452
                                 0.009714  0.028099  0.059355 -0.171250  0.285025 -0.657607  1.364865 -0.002675 -0.023094 -0.010815
                                 0.035330 -0.045827  0.154602  0.568460 -0.003910 -0.000104 -0.013102 -0.000073  0.040363  0.000327
                                -0.056799 -0.000352  0.191558  0.001553 -0.000477  0.000047  0.009425 -0.000157 -0.027373  0.000274
                                 0.003971  0.000000 -0.000023 -0.011454  0.000000  0.000055

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 3d1+    1 3d1+    1 3d1+    1 3d1+    1 4f1+ 
                                   1 4f3+    1 4f1+    1 4f3+    1 4f1+    1 4f3+    1 5g1+    1 5g3+    1 5g1+    1 5g3+    2 2px  
                                   2 2px     2 2px     2 2px     2 3d1+    2 3d1+    2 3d1+    2 4f1+    2 4f3+    2 4f1+    2 4f3+ 
                                   3 2px     3 2px     3 2px     3 2px     3 2px     3 2px     3 2px     3 3d1+    3 3d1+    3 3d1+ 
                                   3 3d1+    3 3d1+    3 4f1+    3 4f3+    3 4f1+    3 4f3+    3 4f1+    3 4f3+    3 5g1+    3 5g3+ 
                                   3 5g1+    3 5g3+ 

   1.2   2    -6.1240  -35.4342  0.000000 -0.000001  0.000007  0.000009 -0.000006  0.000000  0.000000  0.000007 -0.000012  0.000000
                                 0.000000  0.000002  0.000000 -0.000001  0.000000  0.000000  0.000000  0.000000  0.000000  0.000001
                                -0.000003 -0.000002 -0.000001  0.000000  0.000004  0.000009  0.000000  0.000000 -0.000005  0.000000
                                 1.000033  0.000112  0.000042 -0.000142  0.000078 -0.000164  0.000095 -0.000054 -0.000002  0.000008
                                -0.000003 -0.000001 -0.000012  0.000001  0.000009  0.000000 -0.000007  0.000000  0.000001  0.000000
                                -0.000002  0.000000

   2.2   2    -2.6543  -27.9184  0.000002 -0.000001  0.000004  0.000040  0.000056  0.000000  0.000001 -0.000004  0.000024  0.000000
                                 0.000000  0.000000  0.000000 -0.000006  0.000000  0.000000  0.000000 -0.000002  0.000000 -0.000002
                                 0.000010 -0.000021 -0.000067  0.000000 -0.000002  0.000028  0.000000  0.000000 -0.000005  0.000000
                                 0.000037 -0.000065 -0.000017  0.000058 -0.000005  0.000019 -0.000016  0.999998  0.000014 -0.000030
                                 0.000044 -0.000044 -0.000044  0.000000  0.000008  0.000001 -0.000027  0.000000 -0.000020  0.000001
                                -0.000003  0.000000

   3.2   2    -0.4470  -13.5527  0.001130  0.000001 -0.000120 -0.000171  0.000059 -0.000008 -0.000028 -0.000284  0.000497  0.000005
                                 0.000002 -0.000032 -0.000001  0.000079  0.000020 -0.000004  0.000001 -0.000013 -0.000004 -0.000013
                                 0.000109 -0.000124 -0.000109 -0.000002 -0.000086 -0.000182  0.000007  0.000001  0.000123 -0.000006
                                -0.000018  0.999269  0.000173 -0.000730  0.000947 -0.000618  0.002019  0.000431 -0.000210  0.000068
                                -0.001452 -0.000781 -0.000118  0.000016  0.000072 -0.000024 -0.000814  0.000102  0.000060 -0.000012
                                -0.000224  0.000042

   4.2   +    -0.6483  -10.8439  0.982797  0.002023  0.000984 -0.023426  0.006528  0.001678  0.007944  0.007614  0.001831 -0.000820
                                 0.002664 -0.002122  0.005500 -0.002255  0.003117  0.000100  0.000125 -0.000578  0.000269  0.003687
                                 0.013538  0.028790  0.006868 -0.002068 -0.007091 -0.007563  0.001568  0.000017  0.001000  0.000177
                                -0.000011 -0.004643  0.000057 -0.000229  0.000268 -0.000336  0.000415 -0.000209 -0.000009  0.000162
                                 0.000288  0.000326 -0.000024  0.000002  0.000242 -0.000006  0.000020  0.000007  0.000086 -0.000001
                                -0.000060  0.000003

   5.2   0     0.0755   -4.4832 -0.040478  0.000859 -0.016648 -0.111555 -0.011257 -0.000118 -0.000371 -0.026824 -0.011068  0.000447
                                -0.000086 -0.005447 -0.000313 -0.003224  0.000464 -0.000321 -0.000004 -0.001808 -0.000030 -0.000597
                                 0.005307  0.050149  0.086735  0.000328 -0.013216 -0.044132  0.001331 -0.000002  0.011110 -0.000022
                                 0.006800 -0.138249  0.048946 -0.178863  0.333203 -0.892490  1.507698  0.000759  0.000516 -0.002305
                                 0.002645 -0.011510 -0.000158  0.000040  0.000608 -0.000141 -0.001447  0.000205  0.000095 -0.000011
                                -0.000299  0.000021

   6.2   0     0.1362   -4.9464 -0.169656 -0.007238 -0.033814 -0.310733  1.429710 -0.000398 -0.000097 -0.119038  0.132047  0.002370
                                -0.000372 -0.029012 -0.001336 -0.014876  0.001999 -0.001149 -0.000013 -0.013638 -0.000051 -0.005680
                                 0.049284  0.117017 -0.395121  0.001457 -0.066625 -0.015359  0.007091 -0.000043  0.027496  0.000312
                                -0.001068  0.011076 -0.006945  0.025603 -0.051039  0.178785 -0.493751 -0.032783 -0.010355  0.068783
                                -0.034187  0.231793 -0.004188  0.000037  0.022636 -0.000120 -0.037306  0.000196  0.002942 -0.000026
                                -0.007034  0.000063

   7.2   0     0.1875   -5.4057 -0.096480  0.014250 -0.148721 -1.346683 -0.219488  0.000730  0.002732 -0.245369 -0.504574  0.002526
                                -0.000205 -0.042277 -0.000621 -0.121887  0.000549 -0.000789  0.000007 -0.029066  0.000185 -0.001533
                                 0.052146  0.765771  1.564805  0.002983 -0.136595 -0.486339  0.013851 -0.000086  0.071953  0.001123
                                 0.001035  0.024225  0.002100 -0.006843  0.013756  0.022448 -0.128957  0.067314  0.032985 -0.176615
                                 0.154286 -0.851454 -0.000151 -0.000060  0.004206  0.000197 -0.002826 -0.000344  0.002923  0.000040
                                -0.005844 -0.000102

   8.2   0     0.2549   -4.6035 -0.051039  0.030941 -0.219695 -1.967627 -2.636951  0.000903  0.004424 -0.308183 -0.965291  0.001628
                                -0.000116 -0.039685 -0.000067 -0.201040 -0.000828 -0.000226  0.000032 -0.036292  0.000150 -0.001240
                                 0.058828  1.116522  3.568218  0.003735 -0.163455 -0.813235  0.015057 -0.000072  0.099737  0.001486
                                 0.005073  0.050415  0.019327 -0.069701  0.151896 -0.350461  0.628099 -0.063820 -0.018738  0.137001
                                -0.084699  0.840760 -0.010242  0.000020  0.022593 -0.000061 -0.045089  0.000134  0.002019 -0.000018
                                -0.004119  0.000053

                                   1 2py     1 2py     1 2py     1 2py     1 2py     1 3d1-    1 3d1-    1 3d1-    1 3d1-    1 4f1- 
                                   1 4f3-    1 4f1-    1 4f3-    1 4f1-    1 4f3-    1 5g1-    1 5g3-    1 5g1-    1 5g3-    2 2py  
                                   2 2py     2 2py     2 2py     2 3d1-    2 3d1-    2 3d1-    2 4f1-    2 4f3-    2 4f1-    2 4f3- 
                                   3 2py     3 2py     3 2py     3 2py     3 2py     3 2py     3 2py     3 3d1-    3 3d1-    3 3d1- 
                                   3 3d1-    3 3d1-    3 4f1-    3 4f3-    3 4f1-    3 4f3-    3 4f1-    3 4f3-    3 5g1-    3 5g3- 
                                   3 5g1-    3 5g3- 

   1.3   2    -6.1240  -35.4342  0.000000 -0.000001  0.000007  0.000009 -0.000005  0.000000  0.000000  0.000007 -0.000012  0.000000
                                 0.000000  0.000002  0.000000 -0.000001  0.000000  0.000000  0.000000  0.000000  0.000000  0.000001
                                -0.000003 -0.000002 -0.000001  0.000000  0.000004  0.000009  0.000000  0.000000 -0.000005  0.000000
                                 1.000030  0.000101  0.000040 -0.000135  0.000083 -0.000162  0.000094 -0.000055 -0.000001  0.000007
                                -0.000003 -0.000001 -0.000011  0.000001  0.000009  0.000000 -0.000007  0.000000  0.000001  0.000000
                                -0.000002  0.000000

   2.3   2    -2.6543  -27.9184 -0.000002 -0.000001  0.000004  0.000039  0.000056  0.000000  0.000001 -0.000004  0.000025  0.000000
                                 0.000000  0.000000  0.000000 -0.000007  0.000000  0.000000  0.000000 -0.000002  0.000000 -0.000002
                                 0.000010 -0.000021 -0.000067  0.000000 -0.000002  0.000027  0.000000  0.000000 -0.000005  0.000000
                                 0.000039 -0.000056 -0.000014  0.000053 -0.000012  0.000017 -0.000016  1.000000  0.000012 -0.000031
                                 0.000041 -0.000044 -0.000043  0.000000  0.000006  0.000001 -0.000028  0.000000 -0.000019  0.000001
                                -0.000004  0.000000

   3.3   2    -0.5392  -10.5672  0.952108 -0.004416 -0.000910  0.021156  0.018935  0.001639  0.007461  0.008305  0.002916  0.000890
                                 0.001176  0.001624  0.002552 -0.000056  0.001817  0.000230  0.000057 -0.000291  0.000134  0.003997
                                 0.014221  0.031169  0.011661 -0.002070 -0.006666 -0.006904  0.001469  0.000015  0.000715  0.000126
                                -0.000038  0.008826  0.000001 -0.000052 -0.000100  0.000121 -0.000208 -0.000348  0.000093  0.000074
                                 0.000611  0.000291  0.000059  0.000002  0.000025 -0.000005  0.000470  0.000007  0.000012 -0.000001
                                 0.000135  0.000003

   4.3   2    -0.4469  -13.5539 -0.012525  0.000066 -0.000158 -0.000695 -0.000416 -0.000032 -0.000137 -0.000462  0.000519 -0.000006
                                -0.000015 -0.000064 -0.000038  0.000079 -0.000008 -0.000007  0.000000 -0.000014 -0.000006 -0.000075
                                -0.000075 -0.000555 -0.000232  0.000028 -0.000015 -0.000142 -0.000012  0.000001  0.000137 -0.000008
                                -0.000003  0.999447  0.000180 -0.000721  0.000989 -0.000927  0.002011  0.000491 -0.000239  0.000068
                                -0.001596 -0.000984 -0.000132  0.000016  0.000120 -0.000023 -0.000911  0.000102  0.000062 -0.000012
                                -0.000226  0.000042

   5.3   0     0.0763   -4.4733 -0.040682  0.001257 -0.016259 -0.111189 -0.048401 -0.000115 -0.000385 -0.025232 -0.014892  0.000360
                                -0.000086 -0.005130 -0.000300 -0.003065  0.000361 -0.000308 -0.000004 -0.001624 -0.000030 -0.000519
                                 0.004301  0.049546  0.098445  0.000318 -0.012281 -0.045286  0.001230 -0.000001  0.010846 -0.000033
                                 0.006837 -0.138265  0.049185 -0.179732  0.334786 -0.897312  1.520569  0.001262  0.000824 -0.003707
                                 0.003676 -0.014791 -0.000061  0.000039  0.000064 -0.000138 -0.000555  0.000201  0.000026 -0.000010
                                -0.000140  0.000020

   6.3   0     0.1427   -5.0470 -0.180807 -0.007079 -0.029017 -0.288176  1.443524 -0.000468 -0.000311 -0.116339  0.152453  0.002145
                                -0.000394 -0.029394 -0.001381 -0.011359  0.001725 -0.001185 -0.000015 -0.013328 -0.000071 -0.006018
                                 0.049009  0.095691 -0.467387  0.001466 -0.065036  0.001277  0.006944 -0.000039  0.026117  0.000237
                                -0.000852  0.007645 -0.005407  0.019981 -0.040495  0.150043 -0.445990 -0.036745 -0.012353  0.079312
                                -0.043207  0.281137 -0.004278  0.000041  0.022820 -0.000134 -0.037933  0.000220  0.002893 -0.000029
                                -0.007000  0.000069

   7.3   0     0.1906   -5.3517 -0.112762  0.013862 -0.148565 -1.366414 -0.084361  0.000642  0.002414 -0.254781 -0.494236  0.002560
                                -0.000238 -0.044799 -0.000735 -0.123558  0.000543 -0.000838  0.000004 -0.030174  0.000156 -0.002124
                                 0.055860  0.771249  1.487070  0.003135 -0.141679 -0.478390  0.014402 -0.000086  0.072760  0.001082
                                 0.000889  0.023060  0.001467 -0.004572  0.009052  0.036336 -0.164632  0.066662  0.032618 -0.175012
                                 0.153608 -0.854417 -0.000141 -0.000058  0.005051  0.000191 -0.003990 -0.000335  0.003170  0.000039
                                -0.006426 -0.000099

   8.3   0     0.2575   -4.5580  0.055830 -0.031965  0.225784  2.024207  2.647186 -0.000866 -0.004244  0.319440  0.992311 -0.001627
                                 0.000125  0.041249  0.000095  0.208130  0.000850  0.000203 -0.000030  0.037495 -0.000132  0.001500
                                -0.061375 -1.148230 -3.620663 -0.003879  0.168966  0.832359 -0.015536  0.000072 -0.102823 -0.001474
                                -0.005432 -0.055024 -0.020501  0.073854 -0.161140  0.365823 -0.630436  0.062753  0.017658 -0.132740
                                 0.079044 -0.820606  0.010643 -0.000018 -0.024036  0.000054  0.047589 -0.000122 -0.002195  0.000017
                                 0.004473 -0.000050

                                   1 3d2-    1 3d2-    1 3d2-    1 3d2-    1 4f2-    1 4f2-    1 4f2-    1 5g2-    1 5g4-    1 5g2- 
                                   1 5g4-    2 3d2-    2 3d2-    2 3d2-    2 4f2-    2 4f2-    3 3d2-    3 3d2-    3 3d2-    3 3d2- 
                                   3 3d2-    3 4f2-    3 4f2-    3 4f2-    3 5g2-    3 5g4-    3 5g2-    3 5g4- 

   1.4   2    -2.6544  -27.9111  0.000000  0.000000  0.000001  0.000005  0.000000  0.000000  0.000002  0.000000  0.000000  0.000001
                                 0.000000  0.000000 -0.000001 -0.000005  0.000000  0.000002  0.999987  0.000026 -0.000025  0.000044
                                -0.000028 -0.000038  0.000012 -0.000017 -0.000013  0.000002 -0.000001  0.000000

   2.4   0     0.1759   -6.2119 -0.000074  0.001158  0.001442  0.032091  0.000082 -0.000565  0.008934 -0.000257 -0.000009  0.001426
                                 0.000088  0.000342 -0.002966 -0.016499 -0.000130  0.006737 -0.081670 -0.050370  0.238776 -0.221087
                                 1.083218 -0.000679  0.002162 -0.004096  0.000207 -0.000033 -0.000538  0.000088

   3.4   0     0.4555   -7.3840  0.003295 -0.034173  0.050244 -0.707174 -0.000196  0.000236 -0.080232  0.003012  0.000142 -0.015111
                                -0.001743 -0.004840  0.032950  0.119874  0.002843 -0.072985 -0.220856  0.224066 -0.271171  1.233890
                                -0.712517 -0.024349  0.068880 -0.152849  0.003438 -0.000009 -0.009708  0.000058

   4.4   0     0.4770   -6.2699 -0.004741  0.048773 -0.088172  0.903089 -0.000083  0.002273  0.071831 -0.003144 -0.000191  0.015378
                                 0.002408  0.006327 -0.037596 -0.056642 -0.003679  0.071975 -0.163695  0.170952 -0.213997  0.959861
                                -0.651782  0.040913 -0.115298  0.256024 -0.004756 -0.000016  0.012840  0.000067

   5.4   0     0.5624   -6.6985 -0.001950  0.020351 -0.076369 -0.000944 -0.000278  0.004426 -0.074105  0.002172 -0.000058 -0.010297
                                 0.000876  0.003671 -0.003905  0.375898 -0.000237 -0.061648 -0.003427  0.004048 -0.005771  0.024421
                                -0.025081 -0.196133  0.493500 -1.261307 -0.001717  0.000037  0.004747 -0.000101


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      174.12       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

              2       3        0.64       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL       RHF       INT
 CPU TIMES  *       107.04     16.74     90.08
 REAL TIME  *       114.67 SEC
 DISK USED  *       734.90 MB      
 **********************************************************************************************************************************
 SETTING ECOMP          =      -403.72054394  AU                              

 Dummy atoms: XE


 Recomputing one-electron integrals since nuclear charges changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: X,Y
 Symmetry elements: X,Y
 Rotational constants:       2.0314588      2.0314588      0.0000000 GHz

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  O       8.00    0.000000000    0.000000000    6.679559537
   2  H       1.00    0.000000000    0.000000000    8.512593746
   3  XE      0.00    0.000000000    0.000000000   -0.879344418

 Bond lengths in Bohr (Angstrom)

 1-2  1.833034209
     (0.970000000)

 NUCLEAR CHARGE:                    9
 NUMBER OF PRIMITIVE AOS:         364
 NUMBER OF SYMMETRY AOS:          296
 NUMBER OF CONTRACTIONS:          218   (  86A1  +  52B1  +  52B2  +  28A2  )
 NUMBER OF CORE ORBITALS:           1   (   1A1  +   0B1  +   0B2  +   0A2  )
 NUMBER OF VALENCE ORBITALS:        5   (   3A1  +   1B1  +   1B2  +   0A2  )

 SYMMETRY CHANGED: INITIALIZING OCCUPATION


 NUCLEAR REPULSION ENERGY    4.36434845

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 2 1 3 2 1 3   2 1 1 1 1 1 1 1 1 1
                                        1 2 1 2 1 2 1 2 1 2   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 2 1 2 1 2   1 2 1 2 1 2 1 2 1 2
                                        1 3 2 1 3 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 2 1 2   1 1 1 1 1 1 1 1 1 1
                                        1 1 1 2 1 2 1 2 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 2 1 2   1 1 1 1 1 1 1 1 1 1
                                        1 1 1 2 1 2 1 2 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 1 1 1 1 1   1 1 1 1 1 2 1 2

 Eigenvalues of metric

         1 0.931E-04 0.179E-03 0.424E-03 0.645E-03 0.910E-03 0.116E-02 0.147E-02 0.395E-02
         2 0.179E-03 0.149E-02 0.734E-02 0.110E-01 0.115E-01 0.241E-01 0.291E-01 0.350E-01
         3 0.179E-03 0.149E-02 0.734E-02 0.110E-01 0.115E-01 0.241E-01 0.291E-01 0.350E-01
         4 0.217E-01 0.274E-01 0.793E-01 0.881E-01 0.153E+00 0.193E+00 0.249E+00 0.272E+00


 Contracted 2-electron integrals neglected if value below      1.0D-11

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      174.12       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

              2       3        0.64       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL       INT       RHF       INT
 CPU TIMES  *       107.28      0.21     16.74     90.08
 REAL TIME  *       114.91 SEC
 DISK USED  *       734.90 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       5+    4-    SPACE SYMMETRY=2    SPIN SYMMETRY=Doublet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN) 

 Number of closed-shell orbitals:    4 (   3   0   1   0 )
 Number of open-shell orbitals:      1 (   0   1   0   0 )


 Orbital guess generated from atomic densities.  Occupancy:    3   1   1   0

 Molecular orbital dump at record        2101.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -75.40957095     65.704718   0.000000   0.000000   0.912289    0
    2      0.000D+00      0.260D-02       -75.42095102     65.688723   0.000000   0.000000   0.691651    1
    3      0.369D-02      0.505D-03       -75.42146570     65.798510   0.000000   0.000000   0.700627    2
    4      0.474D-03      0.166D-03       -75.42155505     65.768350   0.000000   0.000000   0.695217    1
    5      0.236D-03      0.646D-04       -75.42157782     65.778211   0.000000   0.000000   0.693475    2
    6      0.119D-03      0.271D-04       -75.42158113     65.771900   0.000000   0.000000   0.691900    3
    7      0.637D-04      0.470D-05       -75.42158122     65.771818   0.000000   0.000000   0.691667    4
    8      0.128D-04      0.115D-05       -75.42158123     65.771728   0.000000   0.000000   0.691574    5
    9      0.306D-05      0.698D-06       -75.42158123     65.771760   0.000000   0.000000   0.691564    0

 Final alpha occupancy:   3   1   1   0
 Final beta  occupancy:   3   0   1   0

 !RHF STATE 1.2 ENERGY                -75.421581232183
 Nuclear energy                         4.36434845
 One-electron energy                 -112.67180962
 Two-electron energy                   32.88587994
 Virial quotient                       -1.00057695
 !RHF STATE 1.2 DIPOLE MOMENT           0.00000000     0.00000000     0.69156436
 Dipole moment /Debye                   0.00000000     0.00000000     1.75766615

 ELECTRON ORBITALS
 =================


   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 1s      1 1s      1 1s      1 1s      1 1s      1 2pz     1 2pz     1 2pz     1 2pz  
                                   1 2pz     1 3d0     1 3d2+    1 3d0     1 3d2+    1 3d0     1 3d2+    1 3d0     1 3d2+    1 4f0  
                                   1 4f2+    1 4f0     1 4f2+    1 4f0     1 4f2+    1 5g0     1 5g4+    1 5g2+    1 5g0     1 5g4+ 
                                   1 5g2+    2 1s      2 1s      2 1s      2 1s      2 1s      2 2pz     2 2pz     2 2pz     2 2pz  
                                   2 3d0     2 3d2+    2 3d0     2 3d2+    2 3d0     2 3d2+    2 4f0     2 4f2+    2 4f0     2 4f2+ 
                                   3 1s      3 1s      3 1s      3 1s      3 1s      3 1s      3 1s      3 2pz     3 2pz     3 2pz  
                                   3 2pz     3 2pz     3 2pz     3 2pz     3 3d0     3 3d2+    3 3d0     3 3d2+    3 3d0     3 3d2+ 
                                   3 3d0     3 3d2+    3 3d0     3 3d2+    3 4f0     3 4f2+    3 4f0     3 4f2+    3 4f0     3 4f2+ 
                                   3 5g0     3 5g4+    3 5g2+    3 5g0     3 5g4+    3 5g2+ 

   1.1   2   -20.6195  -53.0887  1.000326  0.001450  0.000341 -0.003332  0.002798  0.002307  0.007325 -0.003152 -0.003240  0.000994
                                 0.000718  0.000045  0.000075 -0.000148 -0.000328  0.000446  0.000049  0.001011 -0.000008  0.000028
                                -0.000003  0.000030 -0.000006  0.000265  0.000027  0.000022  0.000000 -0.000006  0.000031  0.000000
                                 0.000007  0.000168 -0.000069 -0.002650 -0.002623 -0.000178  0.000052 -0.000223 -0.000434  0.000028
                                -0.000012  0.000005  0.000368 -0.000023  0.000612 -0.000032 -0.000068 -0.000007 -0.000174  0.000030
                                 0.000018 -0.000044  0.000075 -0.000175  0.000208 -0.000223  0.000156 -0.000001 -0.000013 -0.000021
                                 0.000048 -0.000009 -0.000049  0.000074  0.000004  0.000000 -0.000029  0.000000  0.000062  0.000001
                                -0.000078 -0.000001 -0.000004  0.000001 -0.000008  0.000000  0.000033 -0.000001 -0.000068  0.000001
                                 0.000008  0.000000  0.000000 -0.000020  0.000000  0.000000

   2.1   2    -1.3079   -8.7242 -0.002068  0.924091 -0.003766 -0.022642 -0.003488  0.030762  0.113997  0.001574  0.003533  0.004296
                                 0.007632  0.001585 -0.000654  0.006485  0.000078  0.014350 -0.002300  0.007386 -0.001620  0.000773
                                 0.000104  0.002917  0.000185  0.003676 -0.000098  0.000284  0.000001  0.000031  0.000925 -0.000014
                                 0.000022  0.446416 -0.027962 -0.179711 -0.159669 -0.002319 -0.006990 -0.012152 -0.011673  0.002686
                                 0.002456  0.000028  0.003933  0.000031  0.004793 -0.000167 -0.001099 -0.000033 -0.000930  0.000048
                                 0.000044 -0.000103  0.000194 -0.000513  0.000826 -0.001275  0.001911 -0.000009 -0.000044 -0.000065
                                 0.000215 -0.000286  0.000355  0.000802  0.000005  0.000000 -0.000055 -0.000001  0.000145  0.000003
                                -0.000283 -0.000007  0.000323  0.000009 -0.000011  0.000003  0.000048 -0.000010 -0.000127  0.000012
                                 0.000009  0.000000 -0.000003 -0.000026  0.000000  0.000005

   3.1   2    -0.6612   -7.0702 -0.001872 -0.293034 -0.001307 -0.038545 -0.139317 -0.028667  0.782907 -0.003343 -0.020762 -0.042907
                                 0.014813  0.003843  0.000158  0.013881 -0.000250  0.021829  0.000205  0.002120  0.000355  0.001216
                                 0.000779  0.003475  0.001752  0.003386  0.000875  0.000396 -0.000001  0.000104  0.001081  0.000003
                                 0.000199  0.678693 -0.025236 -0.097273 -0.157482 -0.002025 -0.006313 -0.014597 -0.040247 -0.003315
                                 0.002183  0.000056  0.008570  0.000474  0.006515  0.000579 -0.001303 -0.000094 -0.001878 -0.000114
                                -0.000273  0.000638 -0.001213  0.002965 -0.002581 -0.000134  0.005632 -0.000020 -0.000092 -0.000215
                                 0.001135 -0.003332  0.005307  0.001636 -0.000050  0.000000  0.000520 -0.000001 -0.001016  0.000002
                                 0.000267 -0.000003  0.002832  0.000003  0.000308  0.000000 -0.001513  0.000001  0.002317 -0.000001
                                -0.000409  0.000000  0.000001  0.000834  0.000000 -0.000002

   4.1   0     0.0253   -1.3630 -0.000837 -0.087146  0.005588  0.001201 -0.987834 -3.138201 -0.079623  0.010171 -0.116181 -0.835879
                                -0.938654  0.000340 -0.000213 -0.003088 -0.000648 -0.087371 -0.001305 -0.224092  0.004476 -0.000079
                                -0.000174 -0.008427 -0.000347 -0.028605  0.000001 -0.000943 -0.000009 -0.000018 -0.002773  0.000010
                                 0.000039 -0.018345  0.047464  0.937176  2.672468  1.902317  0.002808 -0.033317 -0.281945 -0.529172
                                 0.000621  0.000031  0.024105 -0.000118  0.002059  0.001140 -0.001830 -0.000010  0.007492  0.000086
                                -0.000877  0.001999 -0.004747  0.016369 -0.033008  0.052259 -0.171319 -0.000059 -0.000260 -0.000652
                                 0.004894 -0.029692  0.058866 -0.387207 -0.000893  0.000012  0.011153 -0.000144 -0.029173  0.000367
                                 0.049476 -0.000691 -0.086687  0.001366  0.001168  0.000039 -0.008240 -0.000168  0.022408  0.000273
                                -0.002613  0.000000 -0.000015  0.007703  0.000000  0.000037

   5.1   0     0.0523   -0.8101 -0.001459  0.006777 -0.006835  0.000269  0.204346  0.566978  0.048193 -0.004264  0.040671  0.325022
                                -0.107123  0.000113  0.000035  0.001045  0.000048  0.051653  0.000307  0.074175 -0.000656 -0.000085
                                 0.000099  0.006487  0.000215  0.016012  0.000029  0.000627  0.000001  0.000006  0.002438 -0.000004
                                 0.000034  0.025001 -0.033895 -0.381707 -0.247953 -0.325125 -0.001915  0.025796  0.048368  0.023676
                                -0.001479 -0.000019 -0.004147  0.000079  0.038743 -0.001018  0.000742 -0.000002 -0.009814  0.000115
                                 0.026895 -0.062652  0.122516 -0.333155  0.537584 -0.910041  1.267997 -0.002388 -0.011203 -0.016528
                                 0.057553 -0.109716  0.258497 -0.683964 -0.000280  0.000005  0.003246 -0.000061 -0.008028  0.000164
                                 0.018416 -0.000358 -0.082772  0.001091 -0.001547  0.000036  0.008452 -0.000158 -0.019598  0.000267
                                 0.000737  0.000000 -0.000017 -0.002524  0.000000  0.000040

   6.1   0     0.0803   -0.9705  0.001235 -0.048576  0.010310 -0.144419 -0.066549  0.511686  0.054532 -0.006911 -0.025346  0.302361
                                 1.105254  0.000566 -0.000122 -0.003313 -0.000487  0.028783 -0.000333  0.161762  0.005188 -0.000593
                                 0.000101  0.003918  0.000196  0.020227  0.000656  0.000150 -0.000006 -0.000017  0.003355  0.000006
                                 0.000154  0.037423 -0.039941 -0.192889 -0.723832 -0.952660  0.001409  0.004275 -0.078367 -0.339276
                                -0.001204  0.000008  0.018657 -0.000112  0.141007 -0.002500 -0.001773 -0.000024 -0.024382  0.000703
                                 0.021415 -0.049826  0.098566 -0.273421  0.471134 -0.942818  1.594642  0.003759  0.017599  0.026390
                                -0.095699  0.211407 -0.559816  1.863825  0.000743  0.000026 -0.009397 -0.000318  0.025072  0.000826
                                -0.051234 -0.001628  0.188366  0.003614  0.004141  0.000111 -0.017466 -0.000481  0.029692  0.000780
                                 0.000633  0.000000 -0.000042 -0.001764  0.000000  0.000101

   7.1   0     0.1286   -1.6304 -0.002299 -0.141063 -0.020636  0.141318  2.767471  9.047255 -0.200327 -0.014374  0.301208  1.434754
                                 2.692910 -0.001263 -0.000316  0.014160 -0.001226  0.122433 -0.002087  0.224316  0.002369  0.001145
                                -0.000460  0.008464 -0.000880  0.004376 -0.001118  0.002133 -0.000014  0.000001 -0.004721  0.000008
                                -0.000030  0.131755 -0.020956 -1.657674 -8.288695 -2.428109  0.003433  0.049841  1.021480  2.826336
                                 0.001596  0.000020 -0.095563  0.000250 -0.320652  0.005143  0.007115 -0.000010  0.025098 -0.000603
                                 0.000598 -0.001322  0.004059 -0.018025  0.053431 -0.171799  0.929543 -0.001557 -0.007294 -0.010751
                                 0.036308 -0.056838  0.197697  0.418105  0.000937 -0.000002 -0.012078  0.000027  0.032787 -0.000067
                                -0.059691  0.000107  0.166565 -0.000002 -0.001444  0.000016  0.010319 -0.000075 -0.030361  0.000141
                                 0.003441  0.000000 -0.000017 -0.010805  0.000000  0.000041

                                   1 2px     1 2px     1 2px     1 2px     1 2px     1 3d1+    1 3d1+    1 3d1+    1 3d1+    1 4f1+ 
                                   1 4f3+    1 4f1+    1 4f3+    1 4f1+    1 4f3+    1 5g1+    1 5g3+    1 5g1+    1 5g3+    2 2px  
                                   2 2px     2 2px     2 2px     2 3d1+    2 3d1+    2 3d1+    2 4f1+    2 4f3+    2 4f1+    2 4f3+ 
                                   3 2px     3 2px     3 2px     3 2px     3 2px     3 2px     3 2px     3 3d1+    3 3d1+    3 3d1+ 
                                   3 3d1+    3 3d1+    3 4f1+    3 4f3+    3 4f1+    3 4f3+    3 4f1+    3 4f3+    3 5g1+    3 5g3+ 
                                   3 5g1+    3 5g3+ 

   1.2   +    -0.6471   -7.4491  0.982850  0.002031  0.000929 -0.023517  0.006608  0.001681  0.007962  0.007638  0.002015 -0.000821
                                 0.002664 -0.002123  0.005500 -0.002330  0.003117  0.000099  0.000126 -0.000579  0.000270  0.003681
                                 0.013575  0.028831  0.006814 -0.002067 -0.007109 -0.007570  0.001570  0.000017  0.001001  0.000178
                                 0.000008  0.000036  0.000055 -0.000191  0.000267 -0.000271  0.000439  0.000005 -0.000048  0.000072
                                 0.000004  0.000266 -0.000058  0.000001  0.000209 -0.000006 -0.000128  0.000007  0.000086 -0.000001
                                -0.000134  0.000003

   2.2   0     0.0661   -0.8102 -0.037547  0.000786 -0.013980 -0.092442 -0.022652 -0.000124 -0.000435 -0.022199 -0.010627  0.000364
                                -0.000080 -0.004382 -0.000288 -0.002657  0.000420 -0.000264 -0.000004 -0.001430 -0.000035 -0.000492
                                 0.004071  0.041487  0.076003  0.000278 -0.010689 -0.037344  0.001068  0.000000  0.009226 -0.000038
                                 0.005502  0.025786  0.038314 -0.136305  0.285240 -0.674082  1.382113 -0.000067  0.000816 -0.002123
                                 0.004491 -0.013858 -0.000091  0.000038  0.000557 -0.000162 -0.001333  0.000260  0.000086 -0.000016
                                -0.000256  0.000038

   3.2   0     0.1406   -1.5399 -0.179997 -0.006416 -0.046300 -0.418867  1.475443 -0.000339  0.000191 -0.141331  0.103150  0.002657
                                -0.000394 -0.033347 -0.001412 -0.023506  0.002095 -0.001274 -0.000014 -0.016166 -0.000030 -0.005966
                                 0.054797  0.176474 -0.304994  0.001717 -0.079161 -0.051724  0.008393 -0.000053  0.034179  0.000414
                                -0.000543 -0.002536 -0.003828  0.013930 -0.032036  0.122911 -0.469613  0.001047 -0.012858  0.033081
                                -0.060688  0.109938 -0.004702  0.000020  0.022238 -0.000086 -0.041726  0.000128  0.002991 -0.000017
                                -0.007846  0.000039

   4.2   0     0.2042   -1.1624  0.080946 -0.022394  0.192867  1.734102  1.005184 -0.000999 -0.003575  0.294402  0.739113 -0.002551
                                 0.000171  0.046702  0.000429  0.162033 -0.000063  0.000690 -0.000015  0.034627 -0.000225  0.000658
                                -0.055581 -0.996587 -2.389847 -0.003570  0.162020  0.667347 -0.016097  0.000094 -0.090415 -0.001374
                                -0.002463 -0.011478 -0.017336  0.063253 -0.137703  0.325642 -0.226326  0.003991 -0.050148  0.133577
                                -0.282576  0.737451  0.000281  0.000050 -0.001567 -0.000221 -0.001449  0.000370 -0.002608 -0.000039
                                 0.005575  0.000093

   5.2   0     0.2344   -0.5326 -0.020720  0.000375 -0.003763 -0.116089  0.140273  0.000022 -0.000509 -0.017427 -0.089240 -0.000030
                                -0.000048 -0.001543 -0.000130 -0.023820  0.000151  0.000375  0.000002 -0.004501 -0.000035  0.000117
                                 0.004427  0.086900  0.100819  0.000340 -0.011116 -0.018449  0.001182 -0.000001 -0.004690  0.000078
                                -0.015541 -0.072350 -0.109100  0.398167 -0.894230  2.330729 -1.261355 -0.001017  0.012882 -0.034606
                                 0.075115 -0.229685 -0.000436  0.000042  0.002006 -0.000208 -0.003028  0.000426  0.000840 -0.000029
                                -0.001918  0.000076

                                   1 2py     1 2py     1 2py     1 2py     1 2py     1 3d1-    1 3d1-    1 3d1-    1 3d1-    1 4f1- 
                                   1 4f3-    1 4f1-    1 4f3-    1 4f1-    1 4f3-    1 5g1-    1 5g3-    1 5g1-    1 5g3-    2 2py  
                                   2 2py     2 2py     2 2py     2 3d1-    2 3d1-    2 3d1-    2 4f1-    2 4f3-    2 4f1-    2 4f3- 
                                   3 2py     3 2py     3 2py     3 2py     3 2py     3 2py     3 2py     3 3d1-    3 3d1-    3 3d1- 
                                   3 3d1-    3 3d1-    3 4f1-    3 4f3-    3 4f1-    3 4f3-    3 4f1-    3 4f3-    3 5g1-    3 5g3- 
                                   3 5g1-    3 5g3- 

   1.3   2    -0.5380   -7.1783  0.952230 -0.004408 -0.000970  0.021036  0.019044  0.001642  0.007482  0.008307  0.003156  0.000890
                                 0.001176  0.001620  0.002552 -0.000149  0.001817  0.000229  0.000057 -0.000293  0.000135  0.003991
                                 0.014274  0.031235  0.011627 -0.002070 -0.006695 -0.006922  0.001471  0.000015  0.000720  0.000127
                                 0.000000  0.000001  0.000003 -0.000007 -0.000099  0.000262 -0.000189  0.000000  0.000016 -0.000073
                                 0.000156  0.000192 -0.000010  0.000001 -0.000013 -0.000004  0.000241  0.000006  0.000017 -0.000001
                                 0.000026  0.000002

   2.3   0     0.0668   -0.7999 -0.038693  0.001137 -0.013758 -0.093238 -0.051988 -0.000122 -0.000447 -0.021128 -0.013598  0.000290
                                -0.000082 -0.004192 -0.000282 -0.002545  0.000331 -0.000258 -0.000004 -0.001308 -0.000034 -0.000440
                                 0.003307  0.041276  0.085611  0.000274 -0.010048 -0.038527  0.000998  0.000001  0.009095 -0.000046
                                 0.005524  0.025887  0.038463 -0.136834  0.286319 -0.676851  1.391386 -0.000093  0.001132 -0.002931
                                 0.005951 -0.016001 -0.000014  0.000037  0.000191 -0.000160 -0.000629  0.000258  0.000035 -0.000016
                                -0.000125  0.000037

   3.3   0     0.1479   -1.5374 -0.194622 -0.006152 -0.043562 -0.418294  1.511738 -0.000407 -0.000012 -0.143548  0.118425  0.002481
                                -0.000423 -0.034745 -0.001481 -0.021904  0.001830 -0.001331 -0.000015 -0.016453 -0.000050 -0.006406
                                 0.055853  0.166960 -0.368626  0.001792 -0.080350 -0.040564  0.008540 -0.000050  0.033913  0.000353
                                -0.000420 -0.001960 -0.002973  0.010893 -0.025716  0.109061 -0.443984  0.001206 -0.014854  0.038361
                                -0.071570  0.137878 -0.004770  0.000023  0.022594 -0.000096 -0.042548  0.000144  0.003021 -0.000019
                                -0.007959  0.000043

   4.3   0     0.2072   -1.1613  0.091778 -0.022333  0.193490  1.756283  0.912060 -0.000923 -0.003251  0.302606  0.739234 -0.002556
                                 0.000192  0.048579  0.000505  0.164803 -0.000050  0.000700 -0.000012  0.035548 -0.000196  0.001084
                                -0.058343 -1.006379 -2.340494 -0.003700  0.166263  0.664350 -0.016536  0.000093 -0.091211 -0.001332
                                -0.002558 -0.011917 -0.018001  0.065703 -0.143325  0.339436 -0.210886  0.004041 -0.050811  0.135424
                                -0.287119  0.755265  0.000336  0.000050 -0.001900 -0.000223 -0.000669  0.000375 -0.002792 -0.000039
                                 0.006050  0.000094

   5.3   0     0.2348   -0.5297 -0.023106  0.000394 -0.004292 -0.123567  0.163904  0.000022 -0.000496 -0.019623 -0.086884 -0.000017
                                -0.000053 -0.002163 -0.000146 -0.024110  0.000134  0.000356  0.000002 -0.004778 -0.000034  0.000016
                                 0.005203  0.089408  0.089995  0.000368 -0.012393 -0.018953  0.001317 -0.000002 -0.004114  0.000079
                                -0.015510 -0.072207 -0.108883  0.397370 -0.892429  2.328188 -1.265905 -0.001069  0.013545 -0.036414
                                 0.079299 -0.244268 -0.000497  0.000042  0.002310 -0.000206 -0.003606  0.000421  0.000888 -0.000029
                                -0.002040  0.000075

                                   1 3d2-    1 3d2-    1 3d2-    1 3d2-    1 4f2-    1 4f2-    1 4f2-    1 5g2-    1 5g4-    1 5g2- 
                                   1 5g4-    2 3d2-    2 3d2-    2 3d2-    2 4f2-    2 4f2-    3 3d2-    3 3d2-    3 3d2-    3 3d2- 
                                   3 3d2-    3 4f2-    3 4f2-    3 4f2-    3 5g2-    3 5g4-    3 5g2-    3 5g4- 

   1.4   0     0.2060   -0.5998 -0.000110  0.001557  0.001680  0.044182  0.000105 -0.000706  0.011864 -0.000345 -0.000011  0.001895
                                 0.000113  0.000445 -0.003892 -0.022352 -0.000180  0.009049  0.006878 -0.085964  0.226836 -0.467614
                                 1.232435 -0.000728  0.003296 -0.005857  0.000191 -0.000032 -0.000452  0.000079

   2.4   0     0.4720   -1.7542 -0.005866  0.060605 -0.103699  1.155938  0.000075  0.001655  0.104906 -0.004276 -0.000242  0.021203
                                 0.003026  0.008198 -0.050651 -0.106350 -0.004681  0.100139  0.000543 -0.006860  0.017994 -0.033866
                                -0.079095  0.021440 -0.102626  0.197299 -0.005507 -0.000002  0.014199  0.000004

   3.4   0     0.6178   -0.1355  0.002346 -0.021025  0.119319  0.387994  0.001036 -0.010822  0.185028 -0.005233  0.000033  0.025575
                                -0.000639 -0.004202 -0.009222 -0.779152 -0.000696  0.145049  0.000805 -0.010691  0.029690 -0.067310
                                 0.022335  0.119621 -0.606715  1.305712  0.000155 -0.000038 -0.000532  0.000100

   4.4   0     0.6654    0.1416 -0.001449  0.010142 -0.074199 -0.318485 -0.001197  0.009715 -0.135454  0.003341 -0.000002 -0.017156
                                 0.000129  0.001289  0.013383  0.498300  0.000453 -0.094702 -0.020243  0.270743 -0.760602  1.813577
                                -0.808634  0.018831 -0.096887  0.212670  0.002174 -0.000053 -0.006255  0.000176


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      174.12       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

              2       4        1.23       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  

 PROGRAMS   *        TOTAL       RHF       INT       RHF       INT
 CPU TIMES  *       115.51      8.23      0.21     16.74     90.08
 REAL TIME  *       124.02 SEC
 DISK USED  *       734.90 MB      
 **********************************************************************************************************************************
 SETTING EOH            =       -75.42158123  AU                              

 Dummy atoms: H  O


 Recomputing one-electron integrals since nuclear charges changed

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: X,Y
 Symmetry elements: X,Y
 Rotational constants:       2.0314588      2.0314588      0.0000000 GHz

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  O       0.00    0.000000000    0.000000000    6.679559537
   2  H       0.00    0.000000000    0.000000000    8.512593746
   3  XE     26.00    0.000000000    0.000000000   -0.879344418

 Bond lengths in Bohr (Angstrom)

 1-2  1.833034209
     (0.970000000)

 NUCLEAR CHARGE:                   26
 NUMBER OF PRIMITIVE AOS:         364
 NUMBER OF SYMMETRY AOS:          296
 NUMBER OF CONTRACTIONS:          218   (  86A1  +  52B1  +  52B2  +  28A2  )
 NUMBER OF CORE ORBITALS:           9   (   4A1  +   2B1  +   2B2  +   1A2  )
 NUMBER OF VALENCE ORBITALS:        4   (   2A1  +   1B1  +   1B2  +   0A2  )

 MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS


 NUCLEAR REPULSION ENERGY    0.00000000

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 1 2 1 2 1 2 1 2 1   2 1 2 1 2 1 3 2 1 3   2 1 1 1 1 1 1 1 1 1
                                        1 2 1 2 1 2 1 2 1 2   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 2 1 2 1 2   1 2 1 2 1 2 1 2 1 2
                                        1 3 2 1 3 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 2 1 2   1 1 1 1 1 1 1 1 1 1
                                        1 1 1 2 1 2 1 2 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 1 1 1 1 1   2 1 2 1 2 1 2 1 2 1   1 1 1 1 1 1 1 2 1 2   1 1 1 1 1 1 1 1 1 1
                                        1 1 1 2 1 2 1 2 1 2   1 2
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 1 1 1 1 2 1   2 1 1 1 1 1 1 1 1 1   1 1 1 1 1 2 1 2

 Eigenvalues of metric

         1 0.931E-04 0.179E-03 0.424E-03 0.645E-03 0.910E-03 0.116E-02 0.147E-02 0.395E-02
         2 0.179E-03 0.149E-02 0.734E-02 0.110E-01 0.115E-01 0.241E-01 0.291E-01 0.350E-01
         3 0.179E-03 0.149E-02 0.734E-02 0.110E-01 0.115E-01 0.241E-01 0.291E-01 0.350E-01
         4 0.217E-01 0.274E-01 0.793E-01 0.881E-01 0.153E+00 0.193E+00 0.249E+00 0.272E+00


 Contracted 2-electron integrals neglected if value below      1.0D-11

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      174.12       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

              2       4        1.23       700     1000     2100     2101   
                                         GEOM     BASIS     RHF      RHF  

 PROGRAMS   *        TOTAL       INT       RHF       INT       RHF       INT
 CPU TIMES  *       117.04      1.51      8.23      0.21     16.74     90.08
 REAL TIME  *       125.58 SEC
 DISK USED  *       734.90 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      13+   13-
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities.  Occupancy:    6   3   3   1

 Molecular orbital dump at record        2102.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -328.29914381    486.601800   0.000000   0.000000  -0.000017    0
    2      0.000D+00      0.381D-05      -328.29914391    486.601615   0.000000   0.000000  -0.000026    1
    3      0.229D-04      0.821D-06      -328.29914392    486.601371   0.000000   0.000000  -0.000029    2
    4      0.541D-05      0.117D-06      -328.29914392    486.601410   0.000000   0.000000  -0.000030    0

 Final occupancy:   6   3   3   1

 !RHF STATE 1.1 ENERGY               -328.299143915055
 Nuclear energy                         0.00000000
 One-electron energy                 -571.59984901
 Two-electron energy                  243.30070509
 Virial quotient                       -2.61423113
 !RHF STATE 1.1 DIPOLE MOMENT           0.00000000     0.00000000    -0.00002974
 Dipole moment /Debye                   0.00000000     0.00000000    -0.00007560


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20      174.12       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

              2       5        1.76       700     1000     2100     2101     2102   
                                         GEOM     BASIS     RHF      RHF      RHF  

 PROGRAMS   *        TOTAL       RHF       INT       RHF       INT       RHF       INT
 CPU TIMES  *       120.72      3.67      1.51      8.23      0.21     16.74     90.08
 REAL TIME  *       129.67 SEC
 DISK USED  *       734.90 MB      
 **********************************************************************************************************************************
 SETTING EXE            =      -328.29914392  AU                              
 SETTING ECPC           =        39.77139527  CM-1                            

        RHF-SCF         RHF-SCF         RHF-SCF 
   -328.29914392    -75.42158123   -403.72054394
 **********************************************************************************************************************************
 Variable memory released
This job was run on f08
Mon Jul 30 10:18:44 EDT 2007
Filesystem           1K-blocks      Used Available Use% Mounted on
/dev/sda1              3357396    949364   2408032  29% /
tmpfs                  2032748        12   2032736   1% /dev/shm
/dev/sda4             56563132     40900  56522232   1% /scratch
/dev/sda2              3357460   1244388   2113072  38% /usr
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f00.chem.emory.edu:/libs2
                      12586488   6484144   6102344  52% /libs2
f00.chem.emory.edu:/usr/local
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f00.chem.emory.edu:/usr/pgi
                       8393656   4657956   3735700  56% /usr/pgi
f00.chem.emory.edu:/private
                      25164988   6433268  18731720  26% /private
f00.chem.emory.edu:/fire/emerson
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f00.chem.emory.edu:/fire/morokuma
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f00.chem.emory.edu:/fire/lin
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f00.chem.emory.edu:/fire/bowman
                       8393656   5643484   2750172  68% /fire/bowman
f00.chem.emory.edu:/fire/liotta
                       8393656   2280828   6112828  28% /fire/liotta
f00.chem.emory.edu:/fire/heaven
                       4200824   1852520   2348304  45% /fire/heaven
f00.chem.emory.edu:/fire/kindt
                       8393656   8161084    232572  98% /fire/kindt
f00.chem.emory.edu:/fire/hill
                       4200824     32840   4167984   1% /fire/hill
f00.chem.emory.edu:/fire/chemistry
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f00.chem.emory.edu:/fire/physics
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f00.chem.emory.edu:/fire/mathcs
                       4200824     76064   4124760   2% /fire/mathcs
f00.chem.emory.edu:/firechk/emerson
                      12586488   4027472   8559016  32% /firechk/emerson
f00.chem.emory.edu:/firechk/morokuma
                      12586488   6477460   6109028  52% /firechk/morokuma
f00.chem.emory.edu:/firechk/lin
                       8393656   5646748   2746908  68% /firechk/lin
f00.chem.emory.edu:/firechk/bowman
                       8393656     96412   8297244   2% /firechk/bowman
f00.chem.emory.edu:/firechk/liotta
                       8393656   3545060   4848596  43% /firechk/liotta
f00.chem.emory.edu:/firechk/heaven
                       4200824     32840   4167984   1% /firechk/heaven
f00.chem.emory.edu:/firechk/kindt
                       8393656    366948   8026708   5% /firechk/kindt
f00.chem.emory.edu:/firechk/hill
                       4200824     32840   4167984   1% /firechk/hill
f00.chem.emory.edu:/firechk/chemistry
                       4200824     38308   4162516   1% /firechk/chemistry
f00.chem.emory.edu:/firechk/physics
                       4200824     32840   4167984   1% /firechk/physics
f00.chem.emory.edu:/firechk/mathcs
                       4200824     32840   4167984   1% /firechk/mathcs
f00.chem.emory.edu:/fire/edmondson
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f00.chem.emory.edu:/firechk/edmondson
                       4192764     32840   4159924   1% /firechk/edmondson
f00.chem.emory.edu:/fire/econ
                       4192764    275548   3917216   7% /fire/econ
f00.chem.emory.edu:/firechk/econ
                       4192764     32840   4159924   1% /firechk/econ
f00.chem.emory.edu:/fire/trial
                       1048540     32856   1015684   4% /fire/trial
f00.chem.emory.edu:/firechk/trial
                       1048540     32840   1015700   4% /firechk/trial
f00.chem.emory.edu:/usr/pgif
                       8393656   4657956   3735700  56% /usr/pgif
