******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:14:42 2008

    -----------------------------------------------------------------------    
            PSI3: An Open-Source Ab Initio Electronic Structure Package 
                                Version 3.4 Alpha

    T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
    M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
    and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
    -----------------------------------------------------------------------    

PSI3 will perform a RHF CASSCF energy computation.

The following programs will be executed:

 input
 cints
 cscf
 detcasman
 psiclean

******************************************************************************
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                                --------------
                                    INPUT
                                --------------

  LABEL       =	6-31G** CASSCF H2O
  SHOWNORM    =	0
  PUREAM      =	0
  PRINT_LVL   =	1

  Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices

           1           2           3

    1   0.0000000   0.0000000   0.0000000
    2   0.0000000   0.0000000   1.8897260
    3   1.8405477   0.0000000  -0.4283089

  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.000000000000
        HYDROGEN      0.000000000000     0.000000000000     1.889725988579
        HYDROGEN      1.840547697619     0.000000000000    -0.428308866009


  -Rotational constants (cm-1) :
    A =   24.35463  B =   13.63610  C =    8.74166
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.131510165113     0.000000000000
        HYDROGEN      1.479940996653     1.043580877461    -0.000000000000
        HYDROGEN     -1.479940996653     1.043580877461    -0.000000000000


  -SYMMETRY INFORMATION:
    Computational point group is C2v 
    Number of irr. rep.      = 4
    Number of atoms          = 3
    Number of unique atoms   = 2


  -BASIS SETS:

   -Basis set on unique center 1:
      ( (S (  5484.67166000     0.00183107)
           (   825.23494600     0.01395017)
           (   188.04695800     0.06844508)
           (    52.96450000     0.23271434)
           (    16.89757040     0.47019290)
           (     5.79963534     0.35852085) )
        (S (    15.53961625    -0.11077755)
           (     3.59993359    -0.14802626)
           (     1.01376175     1.13076701) )
        (S (     0.27000582     1.00000000) )
        (P (    15.53961625     0.07087427)
           (     3.59993359     0.33975284)
           (     1.01376175     0.72715858) )
        (P (     0.27000582     1.00000000) )
        (D (     0.80000000     1.00000000) )
       )

   -Basis set on unique center 2:
      ( (S (    18.73113696     0.03349460)
           (     2.82539437     0.23472695)
           (     0.64012169     0.81375733) )
        (S (     0.16127776     1.00000000) )
        (P (     1.10000000     1.00000000) )
       )


  -BASIS SET INFORMATION:
    Total number of shells = 12
    Number of primitives   = 20
    Number of AO           = 25
    Number of SO           = 25

    Irrep    Number of SO
    -----    ------------
      1           12
      2            2
      3            4
      4            7


  -Unique atoms in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165113
        HYDROGEN     -0.000000000000     1.479940996653     1.043580877461


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165113
        HYDROGEN     -0.000000000000     1.479940996653     1.043580877461
        HYDROGEN     -0.000000000000    -1.479940996653     1.043580877461


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069592187390
        HYDROGEN     -0.000000000000     0.783151105291     0.552239257844
        HYDROGEN     -0.000000000000    -0.783151105291     0.552239257844


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165113
        HYDROGEN     -0.000000000000     1.479940996653     1.043580877461
        HYDROGEN     -0.000000000000    -1.479940996653     1.043580877461


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

    Nuclear Repulsion Energy (a.u.) =       8.804687290999

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.0000000   0.0000000
    3   1.0000000   1.5663022   0.0000000

    Note: To print *all* bond angles, out-of-plane
          angles, and torsion angles set print = 3


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user time   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** CASSCF H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 13617 two-electron integrals to IWL file 33

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

  I think the multiplicity is 1.
  If this is wrong, please specify the MULTP keyword

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.8046872909987
  first run, so defaulting to core-hamiltonian guess

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.336125e-02

  Using core guess to determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     1     1   
  SOCC:              0     0     0     0   

  reading integrals in the IWL format from files 33,35,36,37
  wrote 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -68.3548843162    7.715957e+01    0.000000e+00    0.000000e+00
    2       -71.3777628421    3.022879e+00    1.399601e-01    1.175783e+00
    3       -75.8950385812    4.517276e+00    1.321230e-01    8.860959e-01
    4       -76.0105072924    1.154687e-01    3.342620e-03    1.777807e-01
    5       -76.0171082477    6.600955e-03    1.087341e-03    3.660637e-02
    6       -76.0172750266    1.667789e-04    1.631839e-04    1.105642e-02
    7       -76.0172961424    2.111579e-05    8.028996e-05    3.795642e-03
    8       -76.0172965569    4.145115e-07    1.112082e-05    3.044370e-04
    9       -76.0172965711    1.418182e-08    3.058291e-06    6.058786e-05
   10       -76.0172965718    7.222667e-10    7.688486e-07    1.135728e-05
   11       -76.0172965718    1.453770e-11    8.776689e-08    1.414942e-06
   12       -76.0172965718    2.188472e-12    4.924212e-08    5.031535e-07
   13       -76.0172965718    0.000000e+00    4.096309e-09    3.847156e-08
   14       -76.0172965718    1.421085e-14    5.212206e-10    9.017730e-09
   15       -76.0172965718    5.684342e-14    1.019475e-10    4.425818e-09
   16       -76.0172965718   -4.263256e-14    1.512737e-11    3.058840e-10

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.568999     2A1     -1.320609     1B2     -0.678724  
   3A1     -0.563930     1B1     -0.495004  


  Unoccupied orbitals
   4A1      0.202466     2B2      0.292719     3B2      0.981164  
   5A1      1.056318     6A1      1.129179     2B1      1.168639  
   4B2      1.294985     7A1      1.413596     1A2      1.802875  
   8A1      1.806916     3B1      1.918871     9A1      2.513249  
   5B2      2.537822     6B2      2.713577     2A2      2.921065  
   4B1      2.947486    10A1      3.291755    11A1      3.620730  
   7B2      3.874917    12A1      4.077741  


      * SCF total energy   =     -76.017296571842
        kinetic energy     =      75.657182102721
        nuc. attr. energy  =    -198.046615211838
        elec. rep. energy  =      46.372136537275
        potential energy   =    -151.674478674563
        virial theorem     =       1.995262729861
        wavefunction norm  =       1.000000000000
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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*******************************************************
                   D E T C A S M A N

                   C. David Sherrill
                    October 7 1998
*******************************************************



******************************************************************************
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*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =      yes
   CONV          =      0.001    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
 ZAPTN           =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      8.8046872910
One-electron energy:         -41.0924073951
Two-electron energy:          17.4879358141
Frozen core energy:          -61.2175122819
Total electronic energy:     -84.8219838628
Total SCF energy:            -76.0172965718

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.02993402

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 0.001

D file contains 0 not 1 vectors.  Attempting H0block guess.
Using 1 initial trial vectors
Iter  0  Root  1 = -76.029934018   Delta_E -2.362E+01   Delta_C  1.845E-13  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  1  Root  1 = -76.029934018   Delta_E  0.000E+00   Delta_C  1.935E-12 c

* ROOT 1 CI total energy = -76.0299340181545


The 20 most important determinants

    1   -0.995549  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047925  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.028911  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    4    0.028911  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    5    0.027691  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    6    0.018759  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    7    0.018759  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
    8    0.018141  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
    9    0.016772  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
   10    0.016772  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
   11    0.015764  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   12    0.015464  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   13    0.015464  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   14    0.014888  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   15   -0.013447  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.013447  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.012904  (    3,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 X  
   18   -0.012904  (    4,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 X  
   19    0.011681  (    3,    8)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 A  2B2 B  
   20    0.011681  (    8,    3)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 B  2B2 A  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000144
 Write     0.000124
 Sigma1    0.000000
 Sigma2    0.000047
 Sigma3    0.000117
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:14:42 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.058984723   Delta_E -2.365E+01   Delta_C  1.529E-01  
Iter  1  Root  1 = -76.069505661   Delta_E -1.052E-02   Delta_C  3.908E-02  
Iter  2  Root  1 = -76.070055011   Delta_E -5.494E-04   Delta_C  4.994E-03  
Iter  3  Root  1 = -76.070067107   Delta_E -1.210E-05   Delta_C  1.017E-03  
Iter  4  Root  1 = -76.070067571   Delta_E -4.641E-07   Delta_C  2.302E-04 c

* ROOT 1 CI total energy = -76.0700675712715

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.072878626   Delta_E -2.366E+01   Delta_C  1.108E-02  
Iter  1  Root  1 = -76.072938749   Delta_E -6.012E-05   Delta_C  1.918E-03  
Iter  2  Root  1 = -76.072940180   Delta_E -1.430E-06   Delta_C  4.603E-04 c

* ROOT 1 CI total energy = -76.0729401795207

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073541057   Delta_E -2.366E+01   Delta_C  5.397E-03  
Iter  1  Root  1 = -76.073554732   Delta_E -1.367E-05   Delta_C  2.143E-03  
Iter  2  Root  1 = -76.073556896   Delta_E -2.164E-06   Delta_C  3.868E-04  
Iter  3  Root  1 = -76.073556955   Delta_E -5.994E-08   Delta_C  1.014E-04 c

* ROOT 1 CI total energy = -76.0735569554941

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073729242   Delta_E -2.366E+01   Delta_C  3.179E-03  
Iter  1  Root  1 = -76.073734672   Delta_E -5.430E-06   Delta_C  1.218E-03  
Iter  2  Root  1 = -76.073735356   Delta_E -6.838E-07   Delta_C  3.198E-04  
Iter  3  Root  1 = -76.073735397   Delta_E -4.091E-08   Delta_C  8.202E-05 c

* ROOT 1 CI total energy = -76.0737353966676

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073815003   Delta_E -2.367E+01   Delta_C  3.918E-03  
Iter  1  Root  1 = -76.073824403   Delta_E -9.400E-06   Delta_C  1.517E-03  
Iter  2  Root  1 = -76.073825442   Delta_E -1.039E-06   Delta_C  4.525E-04  
Iter  3  Root  1 = -76.073825525   Delta_E -8.311E-08   Delta_C  1.221E-04  
Iter  4  Root  1 = -76.073825530   Delta_E -5.206E-09   Delta_C  2.031E-05 c

* ROOT 1 CI total energy = -76.0738255304261

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073835390   Delta_E -2.368E+01   Delta_C  6.159E-04  
Iter  1  Root  1 = -76.073835677   Delta_E -2.874E-07   Delta_C  1.648E-04  
Iter  2  Root  1 = -76.073835689   Delta_E -1.154E-08   Delta_C  4.254E-05 c

* ROOT 1 CI total energy = -76.0738356887862

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073845746   Delta_E -2.369E+01   Delta_C  9.433E-04  
Iter  1  Root  1 = -76.073846624   Delta_E -8.780E-07   Delta_C  3.730E-04  
Iter  2  Root  1 = -76.073846680   Delta_E -5.605E-08   Delta_C  1.271E-04  
Iter  3  Root  1 = -76.073846686   Delta_E -6.239E-09   Delta_C  3.381E-05 c

* ROOT 1 CI total energy = -76.0738466864233

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073858369   Delta_E -2.374E+01   Delta_C  1.454E-03  
Iter  1  Root  1 = -76.073860402   Delta_E -2.033E-06   Delta_C  4.299E-04  
Iter  2  Root  1 = -76.073860482   Delta_E -8.049E-08   Delta_C  1.181E-04  
Iter  3  Root  1 = -76.073860487   Delta_E -4.878E-09   Delta_C  3.653E-05  
Iter  4  Root  1 = -76.073860488   Delta_E -5.199E-10   Delta_C  7.308E-06 c

* ROOT 1 CI total energy = -76.0738604878919

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864039   Delta_E -2.377E+01   Delta_C  7.739E-04  
Iter  1  Root  1 = -76.073864345   Delta_E -3.064E-07   Delta_C  1.850E-04  
Iter  2  Root  1 = -76.073864358   Delta_E -1.323E-08   Delta_C  5.432E-05  
Iter  3  Root  1 = -76.073864359   Delta_E -1.183E-09   Delta_C  1.389E-05 c

* ROOT 1 CI total energy = -76.0738643594847

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864813   Delta_E -2.379E+01   Delta_C  2.461E-04  
Iter  1  Root  1 = -76.073864841   Delta_E -2.801E-08   Delta_C  4.689E-05  
Iter  2  Root  1 = -76.073864842   Delta_E -8.765E-10   Delta_C  1.200E-05  
Iter  3  Root  1 = -76.073864842   Delta_E -5.166E-11   Delta_C  3.972E-06 c

* ROOT 1 CI total energy = -76.0738648415864

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.248E-20

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864796   Delta_E -2.379E+01   Delta_C  4.272E-04  
Iter  1  Root  1 = -76.073864983   Delta_E -1.866E-07   Delta_C  1.270E-04  
Iter  2  Root  1 = -76.073864989   Delta_E -6.039E-09   Delta_C  4.579E-05  
Iter  3  Root  1 = -76.073864990   Delta_E -7.676E-10   Delta_C  1.255E-05  
Iter  4  Root  1 = -76.073864990   Delta_E -5.998E-11   Delta_C  2.221E-06 c

* ROOT 1 CI total energy = -76.0738649898578

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.321E-18

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864998   Delta_E -2.379E+01   Delta_C  6.137E-05  
Iter  1  Root  1 = -76.073865001   Delta_E -3.243E-09   Delta_C  2.162E-05  
Iter  2  Root  1 = -76.073865001   Delta_E -1.701E-10   Delta_C  4.004E-06  
Iter  3  Root  1 = -76.073865001   Delta_E -5.322E-12   Delta_C  1.450E-06  
Iter  4  Root  1 = -76.073865001   Delta_E -7.319E-13   Delta_C  2.867E-07 c

* ROOT 1 CI total energy = -76.0738650010806

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -4.044E-18

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865001   Delta_E -2.379E+01   Delta_C  5.995E-05  
Iter  1  Root  1 = -76.073865005   Delta_E -3.357E-09   Delta_C  2.421E-05  
Iter  2  Root  1 = -76.073865005   Delta_E -2.219E-10   Delta_C  7.124E-06  
Iter  3  Root  1 = -76.073865005   Delta_E -2.024E-11   Delta_C  1.931E-06  
Iter  4  Root  1 = -76.073865005   Delta_E -1.283E-12   Delta_C  3.314E-07  
Iter  5  Root  1 = -76.073865005   Delta_E -3.908E-14   Delta_C  4.841E-08 c

* ROOT 1 CI total energy = -76.0738650049053

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -2.747E-18

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865005   Delta_E -2.379E+01   Delta_C  4.554E-05  
Iter  1  Root  1 = -76.073865006   Delta_E -1.788E-09   Delta_C  1.749E-05  
Iter  2  Root  1 = -76.073865006   Delta_E -1.052E-10   Delta_C  5.123E-06  
Iter  3  Root  1 = -76.073865006   Delta_E -1.017E-11   Delta_C  1.115E-06  
Iter  4  Root  1 = -76.073865006   Delta_E -4.228E-13   Delta_C  2.187E-07  
Iter  5  Root  1 = -76.073865006   Delta_E -1.421E-14   Delta_C  3.036E-08 c

* ROOT 1 CI total energy = -76.0738650064347

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.808E-20

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865005   Delta_E -2.379E+01   Delta_C  4.086E-05  
Iter  1  Root  1 = -76.073865007   Delta_E -1.461E-09   Delta_C  1.607E-05  
Iter  2  Root  1 = -76.073865007   Delta_E -9.080E-11   Delta_C  4.840E-06  
Iter  3  Root  1 = -76.073865007   Delta_E -9.074E-12   Delta_C  1.054E-06  
Iter  4  Root  1 = -76.073865007   Delta_E -3.730E-13   Delta_C  2.016E-07  
Iter  5  Root  1 = -76.073865007   Delta_E -1.421E-14   Delta_C  2.861E-08 c

* ROOT 1 CI total energy = -76.0738650069023

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -2.009E-21

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865007   Delta_E -2.379E+01   Delta_C  1.724E-06  
Iter  1  Root  1 = -76.073865007   Delta_E -2.206E-12   Delta_C  6.660E-07  
Iter  2  Root  1 = -76.073865007   Delta_E -1.457E-13   Delta_C  2.110E-07  
Iter  3  Root  1 = -76.073865007   Delta_E -1.421E-14   Delta_C  3.298E-08 c

* ROOT 1 CI total energy = -76.0738650069038

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	*** Calculation Converged ***
Forming approximate diagonal orbital Hessian

*******************************************************
                  ORBITALS CONVERGED

  * CASSCF total energy =  -76.073865006902

                DETCAS MANAGER EXITING
*******************************************************



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tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:14:52 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         10 seconds =       0.17 minutes

                          --------------------------
                          PSI3 Computation Completed
                          --------------------------

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:14:52 2008

Total PSI3 wall time         10 seconds =       0.17 minutes
******************************************************************************