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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:25:27 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 CCSD optimization via analytic gradients.

The following programs will be executed:

 input
 REPEAT 20
 20
  cints
  cscf
  transqt2
  ccsort
  ccenergy
  cchbar
  cclambda
  ccdensity
  oeprop
  transqt --backtr
  cints --deriv1
  optking --opt_step
 END
 psiclean

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:27 2008

                                --------------
                                    INPUT
                                --------------

  LABEL       =	6-31G** CCSD 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   1.8330342
    3   1.7860537   0.0000000  -0.4123430

  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.000000000000
        HYDROGEN      0.000000000000     0.000000000000     1.833034208922
        HYDROGEN      1.786053660900     0.000000000000    -0.412342977945


  -Rotational constants (cm-1) :
    A =   25.82761  B =   14.51273  C =    9.29167
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.127705012634     0.000000000000
        HYDROGEN      1.434547523692     1.013385611877    -0.000000000000
        HYDROGEN     -1.434547523692     1.013385611877    -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    -0.127705012634
        HYDROGEN     -0.000000000000     1.434547523692     1.013385611877


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127705012634
        HYDROGEN     -0.000000000000     1.434547523692     1.013385611877
        HYDROGEN     -0.000000000000    -1.434547523692     1.013385611877


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067578587269
        HYDROGEN     -0.000000000000     0.759129912147     0.536260610269
        HYDROGEN     -0.000000000000    -0.759129912147     0.536260610269


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127705012634
        HYDROGEN     -0.000000000000     1.434547523692     1.013385611877
        HYDROGEN     -0.000000000000    -1.434547523692     1.013385611877


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

    Nuclear Repulsion Energy (a.u.) =       9.077238846804

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9700000   0.0000000
    3   0.9700000   1.5182598   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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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** CCSD 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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Wed Mar 12 18:25:27 2008


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

                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** CCSD H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.0772388468036
  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 2.230864e-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       -68.2945751265    7.737181e+01    0.000000e+00    0.000000e+00
    2       -71.3448673106    3.050292e+00    1.461731e-01    1.190466e+00
    3       -75.8740206500    4.529153e+00    1.386292e-01    8.573611e-01
    4       -76.0127771706    1.387565e-01    3.571875e-03    1.989130e-01
    5       -76.0218018537    9.024683e-03    1.255711e-03    4.393924e-02
    6       -76.0219748189    1.729652e-04    1.594762e-04    1.118920e-02
    7       -76.0219974063    2.258741e-05    7.979152e-05    3.902789e-03
    8       -76.0219978577    4.514293e-07    1.227064e-05    2.893048e-04
    9       -76.0219978753    1.754033e-08    3.631956e-06    6.228041e-05
   10       -76.0219978763    1.006896e-09    9.827202e-07    1.132714e-05
   11       -76.0219978763    2.329159e-11    1.193354e-07    1.728025e-06
   12       -76.0219978763    2.486900e-12    5.349900e-08    5.148786e-07
   13       -76.0219978763   -2.842171e-14    2.824306e-09    3.877380e-08
   14       -76.0219978763    2.842171e-14    6.149917e-10    1.019689e-08
   15       -76.0219978763    4.263256e-14    1.063461e-10    4.573084e-09
   16       -76.0219978763   -1.421085e-14    1.439425e-11    2.909375e-10

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.563756     2A1     -1.335128     1B2     -0.693868  
   3A1     -0.569546     1B1     -0.496894  


  Unoccupied orbitals
   4A1      0.209148     2B2      0.301190     3B2      0.992987  
   5A1      1.080901     6A1      1.131133     2B1      1.168613  
   4B2      1.294487     7A1      1.418370     1A2      1.805555  
   8A1      1.805556     3B1      1.919426     9A1      2.554725  
   5B2      2.571406     6B2      2.778746     2A2      2.955797  
   4B1      2.985114    10A1      3.349725    11A1      3.681199  
   7B2      3.913091    12A1      4.093637  


      * SCF total energy   =     -76.021997876298
        kinetic energy     =      75.764070728969
        nuc. attr. energy  =    -198.644160740606
        elec. rep. energy  =      46.858092135338
        potential energy   =    -151.786068605268
        virial theorem     =       1.996607203776
        wavefunction norm  =       1.000000000000
******************************************************************************
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Wed Mar 12 18:25:27 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:27 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	RHF
	Derivative      =	First
	Delete TEI File =	No
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.07723884680363
	SCF energy          (chkpt) =    -76.02199787629841

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:28 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.07723884680363
	SCF energy          (chkpt) =    -76.02199787629841

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -122.88009001163681
	Two-electron (AA) energy     =     14.41616333304432
	Two-electron (BB) energy     =     14.41616333304432
	Two-electron (AB) energy     =     23.36468995549046
	Two-electron energy          =     37.78085328853478
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02199787629840
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:28 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:28 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.077238846803628
	SCF energy          (chkpt)   =  -76.021997876298414
	Reference energy    (file100) =  -76.021997876298400

	Input parameters:
	-----------------
	Wave function   =      CCSD
	Reference wfn   =      RHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.200284583171732    0.000e+00    0.000000    0.000000    0.000000
     1        -0.204524502074915    2.733e-02    0.004508    0.008904    0.008904
     2        -0.208454935199046    9.794e-03    0.005161    0.010333    0.010333
     3        -0.208976352652320    2.795e-03    0.005693    0.011917    0.011917
     4        -0.208980674127067    6.466e-04    0.005747    0.012228    0.012228
     5        -0.208995515133545    2.053e-04    0.005786    0.012422    0.012422
     6        -0.208991614392741    6.453e-05    0.005799    0.012493    0.012493
     7        -0.208991056570480    1.565e-05    0.005803    0.012511    0.012511
     8        -0.208991037417422    2.937e-06    0.005803    0.012514    0.012514
     9        -0.208990960559418    7.070e-07    0.005803    0.012514    0.012514
    10        -0.208990980781049    1.507e-07    0.005803    0.012514    0.012514
    11        -0.208990979379382    2.941e-08    0.005803    0.012514    0.012514

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0         0.0108429989
	          3  11         0.0066539436
	          4  14        -0.0062968526
	          4  18         0.0053909624
	          4  16        -0.0049115255
	          1   2        -0.0043626426
	          2   5        -0.0040679843
	          1   0         0.0026726467
	          1   7         0.0023396374
	          2   1        -0.0022229009

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518990452
	  4   4  14  14        -0.0394129106
	  2   2   2   2        -0.0298937778
	  4   4  15  15        -0.0287516509
	  2   3   2  11        -0.0252441039
	  3   2  11   2        -0.0252441039
	  3   4  11  16        -0.0248319597
	  4   3  16  11        -0.0248319597
	  4   4  16  16        -0.0246255003
	  3   4  11  14         0.0244548465

	SCF energy       (chkpt)   =  -76.021997876298414
	Reference energy (file100) =  -76.021997876298400
	MP2 correlation energy     =   -0.200284583171732
      * MP2 total energy           =  -76.222282459470136
	CCSD correlation energy    =   -0.208990979379382
      * CCSD total energy          =  -76.230988855677779

******************************************************************************
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user time   =       0.20 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:25:29 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.077238846803628
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.021997876298414
	Reference energy    (CC_INFO) =  -76.021997876298400
	CCSD energy         (CC_INFO) =   -0.208990979379382
	Total CCSD energy   (CC_INFO) =  -76.230988855677779

	Input parameters:
	-----------------
	Maxiter       =      50
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     0        Yes       0.0000000000   1.0000000000
	Labels for eigenvector 1:
	LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.209027786977581    0.000e+00
	   1        -0.206495151796785    7.993e-03
	   2        -0.206067352571756    1.345e-03
	   3        -0.205981807555435    6.208e-04
	   4        -0.205975115136702    2.062e-04
	   5        -0.205978815277416    6.254e-05
	   6        -0.205978783013911    1.506e-05
	   7        -0.205978870950201    3.417e-06
	   8        -0.205978900421579    5.200e-07
	   9        -0.205978898467418    9.017e-08

	Largest LIA Amplitudes:
	          2   0         0.0072417841
	          4  16        -0.0050589414
	          4  18         0.0046513000
	          3  11         0.0039991745
	          2   5        -0.0036194743
	          1   2        -0.0032129567
	          4  14        -0.0031907780
	          1   3         0.0025293234
	          1   7         0.0021477525
	          4  15         0.0021208235

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0516330659
	  4   4  14  14        -0.0384957106
	  2   2   2   2        -0.0295153732
	  4   4  15  15        -0.0280304863
	  2   3   2  11        -0.0250935208
	  3   2  11   2        -0.0250935208
	  3   4  11  16        -0.0246412000
	  4   3  16  11        -0.0246412000
	  4   4  16  16        -0.0243635767
	  3   4  11  14         0.0241957706

	Iterations converged.

	Overlap <L|e^T> =        0.94273433759
******************************************************************************
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system time =       0.04 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.077238846803628
	SCF energy          (chkpt)   =  -76.021997876298414
	Reference energy    (file100) =  -76.021997876298400
	CCSD energy         (CC_INFO) =   -0.208990979379382
	Total CCSD energy   (CC_INFO) =  -76.230988855677779

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.221186770617449
	IJKL energy                =    0.041993248479866
	IJKA energy                =   -0.001393402791895
	IJAB energy                =   -0.412136965721254
	IBJA energy                =   -0.101198069309920
	CIAB energy                =   -0.000203578050528
	ABCD energy                =    0.042761017135131
	Total two-electron energy  =   -0.430177750258601
	CCSD correlation energy    =   -0.208990979641152
	Total CCSD energy          =  -76.230988855939557

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.764070728969116
	Kinetic energy (corr)  =    0.151616947549354
	Kinetic energy (total) =   75.915687676518473
	-V/T (ref)             =    2.003404346477792
	-V/T (corr)            =    2.378414370935360
	-V/T (total)           =    2.004153307291410

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.245781748955972
	IJKL energy                =   -0.672858072927193
	IJKA energy                =   -0.047236965481027
	IJAB energy                =   -0.412136965721254
	IBJA energy                =    0.634901836447653
	CIAB energy                =   -0.000203578050528
	ABCD energy                =    0.042761017135131
	Total two-electron energy  =   -0.454772728597219
	CCSD correlation energy    =   -0.208990979641246
	Total CCSD energy          =  -76.230988855939643

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.245781748955972
	IJKL energy                =   -0.672858072927193
	IJKA energy                =   -0.047236965481027
	IJAB energy                =   -0.381058765741697
	IBJA energy                =    0.603823636468097
	CIAB energy                =   -0.000203578050528
	ABCD energy                =    0.042761017135131
	Total two-electron energy  =   -0.454772728597218
	CCSD correlation energy    =   -0.208990979641246
	Total CCSD energy          =  -76.230988855939643
******************************************************************************
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Wed Mar 12 18:25:29 2008

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system time =       0.10 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:25:29 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : '6-31G** CCSD H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99517212
     1      2          0        0.90149338
     1      3          0        0.90798024
     1      4          1        1.12653379
     1      5          1        0.80137347
     1      6          1        0.92473714
     1      7          1        0.83958318
     1      8          1        0.45323210
     1      9          1        0.63816270
     1     10          2        0.00247524
     1     11          2        0.00493574
     1     12          2        0.00688886
     1     13          2        0.00868929
     1     14          2        0.01849963
     1     15          2        0.00190054
     2     16          0        0.48999743
     2     17          0        0.15320696
     2     18          1        0.01127396
     2     19          1        0.01614930
     2     20          1        0.01354364
     3     21          0        0.48999743
     3     22          0        0.15320696
     3     23          1        0.01127396
     3     24          1        0.01614930
     3     25          1        0.01354364


 -Atomic bond populations :

           1           2           3

    1   7.1298685   0.2838813   0.2838813
    2   0.2838813   0.3556302  -0.0261079
    3   0.2838813  -0.0261079   0.3556302


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.631657        -0.631657
       2            0.684171        +0.315829
       3            0.684171        +0.315829


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000         -0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =  -0.00000 D  =  -1.87372010e-45 C*m  =  -0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -1.12145500e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.11514 D  =   7.05532665e-30 C*m  =   0.83215721 a.u.
    |mu|   =   2.11514 D  =   7.05532665e-30 C*m  =   0.83215721 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
         -0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1277050126
    2      1           -0.0000000000          1.4345475237          1.0133856119
    3      1           -0.0000000000         -1.4345475237          1.0133856119


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29740011     0.00000000    0.00000000   -0.12453978
       2       -1.01198850    -0.00000000    0.01001534   -0.00073193
       3       -1.01198850    -0.00000000   -0.01001534   -0.00073193


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.88321132        -1218.23552663        -1216.99482303
       2             -1.42222842           -1.91256195           -1.74268636
       3             -1.42222842           -1.91256195           -1.74268636

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.57629969
       3             -0.00000000            0.00000000           -1.57629969


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.82130901           -1.53100630           -0.29030270
       2              0.27026382           -0.22006971           -0.05019411
       3              0.27026382           -0.22006971           -0.05019411

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.57629969
       3             -0.00000000            0.00000000           -1.57629969


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.46680804
       2              0.40405276
       3              0.40405276


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.245462377738233
    One-electron Darwin term     :   0.194441114101655
    Total one-electron MVD terms :   -0.051021263636577

******************************************************************************
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total time  =          1 seconds =       0.02 minutes
******************************************************************************
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Wed Mar 12 18:25:30 2008


	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.0772388468
	Total SCF Energy            =       -76.0219978763

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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******************************************************************************
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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** CCSD 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.013186577498
       2        0.000000000000     0.006461968879     0.006593288749
       3        0.000000000000    -0.006461968879     0.006593288749

******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1277050126
  1.0     1.00782503  -0.0000000000   1.4345475237   1.0133856119
  1.0     1.00782503  -0.0000000000  -1.4345475237   1.0133856119
                       0.0000000000   0.0000000000  -0.0131865775
                       0.0000000000   0.0064619689   0.0065932887
                       0.0000000000  -0.0064619689   0.0065932887

Generating simple internals

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.97000000)
    (2 1 3) (0.97000000)
Bends
    (3 2 1 3) (103.00000000)

Putting simple, possibly redundant, internal coordinates in intco.dat.
 
 ** Taking normal optimization step. **

Current CCSD energy before step       -76.2309888557

Taking geometry step number 1

BuB^t Determinant: 2.518640e+00

Generating empirical Hessian.

Force Constants read from PSIF_OPTKING

No BFGS update performed.

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.97000000   -0.07547994   -0.00908279    0.96091721
 2    0.97000000   -0.07547994   -0.00908279    0.96091721
 3    1.79768913    0.00908873    0.01302934    1.81071847
   MAX force:    0.0754799364   RMS force:    0.0618520995

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.004699707345  0.000072993584
    3  0.000028636304  0.000000002134
    4  0.000000000943  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1254704262
  1.0   0.0000000000   1.4284488666   0.9956533576
  1.0   0.0000000000  -1.4284488666   0.9956533576

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:31 2008

                  --------------------------------------------
                    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** CCSD 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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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:25:31 2008


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

                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** CCSD H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1612323448800

  using old vector from file30 as initial guess
  energy from old vector:   -76.02199788

  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 2.200684e-02


  Reading Occupations from checkpoint file.

  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       -76.0228062204    8.518404e+01    0.000000e+00    0.000000e+00
    2       -76.0228636268    5.740639e-05    1.590930e-04    2.962232e-03
    3       -76.0228694709    5.844144e-06    4.414434e-05    1.404683e-03
    4       -76.0228707416    1.270747e-06    2.299245e-05    4.653577e-04
    5       -76.0228708435    1.018567e-07    8.502816e-06    1.255542e-04
    6       -76.0228708493    5.778958e-09    2.427060e-06    2.820128e-05
    7       -76.0228708495    2.142713e-10    4.583778e-07    4.053049e-06
    8       -76.0228708495    4.263256e-12    4.116025e-08    6.395639e-07
    9       -76.0228708495    1.563194e-13    1.005642e-08    1.636945e-07
   10       -76.0228708495    8.526513e-14    1.690820e-09    1.581760e-08
   11       -76.0228708495   -2.842171e-14    1.536383e-10    6.335269e-09
   12       -76.0228708495    4.263256e-14    8.381575e-11    1.509311e-09

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561711     2A1     -1.339084     1B2     -0.700037  
   3A1     -0.569653     1B1     -0.497204  


  Unoccupied orbitals
   4A1      0.211211     2B2      0.303717     3B2      0.999725  
   5A1      1.085843     6A1      1.132388     2B1      1.168727  
   4B2      1.294666     7A1      1.416755     1A2      1.804931  
   8A1      1.811556     3B1      1.922525     9A1      2.566528  
   5B2      2.577343     6B2      2.798954     2A2      2.971058  
   4B1      2.991291    10A1      3.369128    11A1      3.701486  
   7B2      3.923873    12A1      4.102801  


      * SCF total energy   =     -76.022870849503
        kinetic energy     =      75.797323229800
        nuc. attr. energy  =    -198.830151581905
        elec. rep. energy  =      47.009957502601
        potential energy   =    -151.820194079304
        virial theorem     =       1.997033160979
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:32 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:32 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	RHF
	Derivative      =	First
	Delete TEI File =	No
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16123234487999
	SCF energy          (chkpt) =    -76.02287084950346

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16123234487999
	SCF energy          (chkpt) =    -76.02287084950346

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -123.03282835210453
	Two-electron (AA) energy     =     14.44514497988415
	Two-electron (BB) energy     =     14.44514497988415
	Two-electron (AB) energy     =     23.40358017783698
	Two-electron energy          =     37.84872515772113
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02287084950342
******************************************************************************
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.161232344879995
	SCF energy          (chkpt)   =  -76.022870849503462
	Reference energy    (file100) =  -76.022870849503420

	Input parameters:
	-----------------
	Wave function   =      CCSD
	Reference wfn   =      RHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.208832655852389    0.000e+00    0.005803    0.012514    0.012514
     1        -0.208351722738591    5.808e-03    0.005946    0.013119    0.013119
     2        -0.208351441676249    1.321e-03    0.005758    0.012502    0.012502
     3        -0.208313196334680    3.913e-04    0.005714    0.012347    0.012347
     4        -0.208304932421379    1.392e-04    0.005681    0.012212    0.012212
     5        -0.208303730295042    3.957e-05    0.005671    0.012166    0.012166
     6        -0.208304065744882    1.130e-05    0.005669    0.012152    0.012152
     7        -0.208304147172533    2.163e-06    0.005669    0.012150    0.012150
     8        -0.208304187597186    3.869e-07    0.005669    0.012150    0.012150
     9        -0.208304188510731    8.610e-08    0.005669    0.012150    0.012150

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0         0.0104576291
	          3  11         0.0065598796
	          4  14        -0.0062678572
	          4  18         0.0052424706
	          4  16        -0.0046297302
	          1   2        -0.0042752066
	          2   5        -0.0039507186
	          1   0         0.0028723300
	          1   7         0.0023730449
	          2   1        -0.0022659076

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518782852
	  4   4  14  14        -0.0381037053
	  2   2   2   2        -0.0288700517
	  4   4  15  15        -0.0286602880
	  3   4  11  16        -0.0248102252
	  4   3  16  11        -0.0248102252
	  4   4  16  16        -0.0246763654
	  2   3   2  11        -0.0246221146
	  3   2  11   2        -0.0246221146
	  3   4  11  14         0.0242301700

	SCF energy       (chkpt)   =  -76.022870849503462
	Reference energy (file100) =  -76.022870849503420
	MP2 correlation energy     =   -0.199577388793052
      * MP2 total energy           =  -76.222448238296465
	CCSD correlation energy    =   -0.208304188510731
      * CCSD total energy          =  -76.231175038014158

******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.161232344879995
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022870849503462
	Reference energy    (CC_INFO) =  -76.022870849503420
	CCSD energy         (CC_INFO) =   -0.208304188510731
	Total CCSD energy   (CC_INFO) =  -76.231175038014158

	Input parameters:
	-----------------
	Maxiter       =      50
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     0        Yes       0.0000000000   1.0000000000
	Labels for eigenvector 1:
	LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.205826033688566    0.000e+00
	   1        -0.205409196205696    5.534e-03
	   2        -0.205389436076782    1.344e-03
	   3        -0.205356898403584    3.943e-04
	   4        -0.205347864538136    1.579e-04
	   5        -0.205346874611097    4.621e-05
	   6        -0.205347224250073    1.324e-05
	   7        -0.205347332244391    2.545e-06
	   8        -0.205347367546554    4.742e-07
	   9        -0.205347369811512    1.070e-07
	  10        -0.205347370208405    2.002e-08

	Largest LIA Amplitudes:
	          2   0         0.0069578227
	          4  16        -0.0048365391
	          4  18         0.0045277761
	          3  11         0.0038905204
	          2   5        -0.0035177508
	          4  14        -0.0031666400
	          1   2        -0.0031569781
	          1   3         0.0024467086
	          1   7         0.0021792966
	          4  15         0.0020510987

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0515965091
	  4   4  14  14        -0.0372302880
	  2   2   2   2        -0.0285016987
	  4   4  15  15        -0.0279512022
	  3   4  11  16        -0.0246236057
	  4   3  16  11        -0.0246236057
	  2   3   2  11        -0.0244711211
	  3   2  11   2        -0.0244711211
	  4   4  16  16        -0.0244233600
	  3   4  11  14         0.0239726243

	Iterations converged.

	Overlap <L|e^T> =        0.94342495148
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.161232344879995
	SCF energy          (chkpt)   =  -76.022870849503462
	Reference energy    (file100) =  -76.022870849503420
	CCSD energy         (CC_INFO) =   -0.208304188510731
	Total CCSD energy   (CC_INFO) =  -76.231175038014158

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.220400857285482
	IJKL energy                =    0.041624013601409
	IJKA energy                =   -0.001380486874671
	IJAB energy                =   -0.410870804265284
	IBJA energy                =   -0.100223508588125
	CIAB energy                =   -0.000154341470302
	ABCD energy                =    0.042300079043423
	Total two-electron energy  =   -0.428705048553550
	CCSD correlation energy    =   -0.208304191268067
	Total CCSD energy          =  -76.231175040771490

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.797323229800014
	Kinetic energy (corr)  =    0.147810190470067
	Kinetic energy (total) =   75.945133420270082
	-V/T (ref)             =    2.002975667346716
	-V/T (corr)            =    2.409268115062167
	-V/T (total)           =    2.003766424586565

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246368578625272
	IJKL energy                =   -0.666760711412297
	IJKA energy                =   -0.047671565738260
	IJAB energy                =   -0.410870804265284
	IBJA energy                =    0.628484573948685
	CIAB energy                =   -0.000154341470302
	ABCD energy                =    0.042300079043423
	Total two-electron energy  =   -0.454672769894035
	CCSD correlation energy    =   -0.208304191268763
	Total CCSD energy          =  -76.231175040772186

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246368578625272
	IJKL energy                =   -0.666760711412296
	IJKA energy                =   -0.047671565738260
	IJAB energy                =   -0.379952747093499
	IBJA energy                =    0.597566516776899
	CIAB energy                =   -0.000154341470302
	ABCD energy                =    0.042300079043423
	Total two-electron energy  =   -0.454672769894036
	CCSD correlation energy    =   -0.208304191268764
	Total CCSD energy          =  -76.231175040772186
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : '6-31G** CCSD H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99515586
     1      2          0        0.89941775
     1      3          0        0.90338198
     1      4          1        1.12588073
     1      5          1        0.80463228
     1      6          1        0.93084856
     1      7          1        0.83956711
     1      8          1        0.44908181
     1      9          1        0.64050972
     1     10          2        0.00256724
     1     11          2        0.00494328
     1     12          2        0.00691523
     1     13          2        0.00856085
     1     14          2        0.01848566
     1     15          2        0.00155076
     2     16          0        0.49436216
     2     17          0        0.14804028
     2     18          1        0.01160546
     2     19          1        0.01650832
     2     20          1        0.01373437
     3     21          0        0.49436216
     3     22          0        0.14804028
     3     23          1        0.01160546
     3     24          1        0.01650832
     3     25          1        0.01373437


 -Atomic bond populations :

           1           2           3

    1   7.1243216   0.2876530   0.2876530
    2   0.2876530   0.3534817  -0.0262704
    3   0.2876530  -0.0262704   0.3534817


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.631499        -0.631499
       2            0.684251        +0.315749
       3            0.684251        +0.315749


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -6.73976068e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.10063 D  =   7.00693473e-30 C*m  =   0.82644951 a.u.
    |mu|   =   2.10063 D  =   7.00693473e-30 C*m  =   0.82644951 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1254704262
    2      1            0.0000000000          1.4284488666          0.9956533576
    3      1            0.0000000000         -1.4284488666          0.9956533576


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29894499     0.00000000   -0.00000000   -0.12552352
       2       -1.01279249     0.00000000    0.01665401    0.00532176
       3       -1.01279249     0.00000000   -0.01665401    0.00532176


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.81391919        -1218.14679984        -1216.86773414
       2             -1.43066223           -1.95372524           -1.76579925
       3             -1.43066223           -1.95372524           -1.76579925

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60403152
       3              0.00000000            0.00000000           -1.60403152


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.79556520           -1.53731545           -0.25824975
       2              0.28606668           -0.23699633           -0.04907035
       3              0.28606668           -0.23699633           -0.04907035

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60403152
       3              0.00000000            0.00000000           -1.60403152


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.44411988
       2              0.40983884
       3              0.40983884


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.245446564284264
    One-electron Darwin term     :   0.194426899698655
    Total one-electron MVD terms :   -0.051019664585609

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:33 2008


	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1612323449
	Total SCF Energy            =       -76.0228708495

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:34 2008

user time   =       0.05 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:34 2008

                  --------------------------------------------
                    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** CCSD 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.001371474340
       2        0.000000000000     0.000005783344     0.000685737170
       3        0.000000000000    -0.000005783344     0.000685737170

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:34 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1254704262
  1.0     1.00782503   0.0000000000   1.4284488666   0.9956533576
  1.0     1.00782503   0.0000000000  -1.4284488666   0.9956533576
                       0.0000000000   0.0000000000  -0.0013714743
                       0.0000000000   0.0000057833   0.0006857372
                       0.0000000000  -0.0000057833   0.0006857372

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96091721)
    (2 1 3) (0.96091721)
Bends
    (3 2 1 3) (103.74652603)
 
 ** Taking normal optimization step. **

Current CCSD energy before step       -76.2311750380

Taking geometry step number 2

BuB^t Determinant: 2.568381e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 1 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96091721   -0.00352556   -0.00060265    0.96031456
 2    0.96091721   -0.00352556   -0.00060265    0.96031456
 3    1.81071847    0.00424228    0.00672469    1.81744316
   MAX force:    0.0042422777   RMS force:    0.0037795974

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001419031128  0.000005055616
    3  0.000002706694  0.000000000014
    4  0.000000000005  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1248538446
  1.0   0.0000000000   1.4313121613   0.9907605586
  1.0   0.0000000000  -1.4313121613   0.9907605586

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:35 2008

                  --------------------------------------------
                    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** CCSD 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

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:35 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:35 2008


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

                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** CCSD H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1660616556258

  using old vector from file30 as initial guess
  energy from old vector:   -76.02287085

  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 2.199423e-02


  Reading Occupations from checkpoint file.

  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       -76.0229405421    8.518900e+01    0.000000e+00    0.000000e+00
    2       -76.0229424218    1.879668e-06    3.180534e-05    5.526418e-04
    3       -76.0229425599    1.381098e-07    8.216525e-06    1.857883e-04
    4       -76.0229425814    2.153006e-08    2.672506e-06    6.372257e-05
    5       -76.0229425837    2.230635e-09    1.274623e-06    1.876969e-05
    6       -76.0229425838    8.803624e-11    3.367016e-07    3.339284e-06
    7       -76.0229425838    8.952838e-13    2.310746e-08    3.386049e-07
    8       -76.0229425838    5.684342e-14    3.409278e-09    5.655752e-08
    9       -76.0229425838    0.000000e+00    6.489264e-10    9.064158e-09
   10       -76.0229425838   -2.842171e-14    1.125486e-10    1.376009e-09
   11       -76.0229425838    2.842171e-14    1.271873e-11    1.348162e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561384     2A1     -1.339057     1B2     -0.701073  
   3A1     -0.568969     1B1     -0.497087  


  Unoccupied orbitals
   4A1      0.211398     2B2      0.303908     3B2      1.001455  
   5A1      1.085218     6A1      1.132403     2B1      1.168829  
   4B2      1.294708     7A1      1.415354     1A2      1.804151  
   8A1      1.814597     3B1      1.923901     9A1      2.567008  
   5B2      2.575477     6B2      2.800747     2A2      2.974125  
   4B1      2.989380    10A1      3.371071    11A1      3.703145  
   7B2      3.923385    12A1      4.105004  


      * SCF total energy   =     -76.022942583755
        kinetic energy     =      75.798985642392
        nuc. attr. energy  =    -198.841853674730
        elec. rep. energy  =      47.019925448583
        potential energy   =    -151.821928226148
        virial theorem     =       1.997054087441
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:35 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:35 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	RHF
	Derivative      =	First
	Delete TEI File =	No
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16606165562584
	SCF energy          (chkpt) =    -76.02294258375545

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:35 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16606165562584
	SCF energy          (chkpt) =    -76.02294258375545

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -123.04286803233795
	Two-electron (AA) energy     =     14.44736131583872
	Two-electron (BB) energy     =     14.44736131583872
	Two-electron (AB) energy     =     23.40650247711797
	Two-electron energy          =     37.85386379295669
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02294258375542
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:36 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:36 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.166061655625841
	SCF energy          (chkpt)   =  -76.022942583755452
	Reference energy    (file100) =  -76.022942583755423

	Input parameters:
	-----------------
	Wave function   =      CCSD
	Reference wfn   =      RHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.208268689622546    0.000e+00    0.005669    0.012150    0.012150
     1        -0.208244109838890    2.171e-03    0.005668    0.012188    0.012188
     2        -0.208237555521118    4.246e-04    0.005667    0.012185    0.012185
     3        -0.208236921672505    1.009e-04    0.005661    0.012156    0.012156
     4        -0.208236110658794    2.741e-05    0.005659    0.012144    0.012144
     5        -0.208235947821537    8.800e-06    0.005657    0.012136    0.012136
     6        -0.208235851190777    3.119e-06    0.005656    0.012132    0.012132
     7        -0.208235861618631    7.867e-07    0.005656    0.012131    0.012131
     8        -0.208235859439100    1.136e-07    0.005656    0.012131    0.012131
     9        -0.208235860915521    2.161e-08    0.005656    0.012131    0.012131

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0         0.0104321985
	          3  11         0.0065457027
	          4  14        -0.0062453635
	          4  18         0.0052213617
	          4  16        -0.0045987145
	          1   2        -0.0042991828
	          2   5        -0.0039394383
	          1   0         0.0029161454
	          1   7         0.0023786536
	          2   1        -0.0022537775

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518795740
	  4   4  14  14        -0.0379256912
	  2   2   2   2        -0.0294825899
	  4   4  15  15        -0.0286548315
	  2   3   2  11        -0.0249848071
	  3   2  11   2        -0.0249848071
	  3   4  11  16        -0.0247859178
	  4   3  16  11        -0.0247859178
	  4   4  16  16        -0.0246448139
	  3   4  11  14         0.0242044985

	SCF energy       (chkpt)   =  -76.022942583755452
	Reference energy (file100) =  -76.022942583755423
	MP2 correlation energy     =   -0.199504206552952
      * MP2 total energy           =  -76.222446790308382
	CCSD correlation energy    =   -0.208235860915521
      * CCSD total energy          =  -76.231178444670945

******************************************************************************
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system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:36 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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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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Wed Mar 12 18:25:36 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166061655625841
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022942583755452
	Reference energy    (CC_INFO) =  -76.022942583755423
	CCSD energy         (CC_INFO) =   -0.208235860915521
	Total CCSD energy   (CC_INFO) =  -76.231178444670945

	Input parameters:
	-----------------
	Maxiter       =      50
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     0        Yes       0.0000000000   1.0000000000
	Labels for eigenvector 1:
	LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.205311742214831    0.000e+00
	   1        -0.205293860354877    2.078e-03
	   2        -0.205285817817907    4.577e-04
	   3        -0.205285374143687    1.028e-04
	   4        -0.205284824270397    3.085e-05
	   5        -0.205284632613308    1.011e-05
	   6        -0.205284560955524    3.665e-06
	   7        -0.205284562365503    8.830e-07
	   8        -0.205284563161462    1.100e-07
	   9        -0.205284564206793    2.069e-08

	Largest LIA Amplitudes:
	          2   0         0.0069441676
	          4  16        -0.0048125883
	          4  18         0.0045117141
	          3  11         0.0038739498
	          2   5        -0.0035067619
	          1   2        -0.0031827646
	          4  14        -0.0031485416
	          1   3         0.0024367790
	          1   7         0.0021846765
	          4  15         0.0020296755

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0515962435
	  4   4  14  14        -0.0370587573
	  2   2   2   2        -0.0291098116
	  4   4  15  15        -0.0279479322
	  2   3   2  11        -0.0248319120
	  3   2  11   2        -0.0248319120
	  3   4  11  16        -0.0246001383
	  4   3  16  11        -0.0246001383
	  4   4  16  16        -0.0243934357
	  3   4  11  14         0.0239472035

	Iterations converged.

	Overlap <L|e^T> =        0.94348487841
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:36 2008

user time   =       0.06 seconds =       0.00 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166061655625841
	SCF energy          (chkpt)   =  -76.022942583755452
	Reference energy    (file100) =  -76.022942583755423
	CCSD energy         (CC_INFO) =   -0.208235860915521
	Total CCSD energy   (CC_INFO) =  -76.231178444670945

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.220328607895274
	IJKL energy                =    0.041592578356370
	IJKA energy                =   -0.001379374834257
	IJAB energy                =   -0.410744826962051
	IBJA energy                =   -0.100141801259509
	CIAB energy                =   -0.000149347285711
	ABCD energy                =    0.042258302835544
	Total two-electron energy  =   -0.428564469149613
	CCSD correlation energy    =   -0.208235861254339
	Total CCSD energy          =  -76.231178445009760

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.798985642392097
	Kinetic energy (corr)  =    0.147422669877311
	Kinetic energy (total) =   75.946408312269412
	-V/T (ref)             =    2.002954616601598
	-V/T (corr)            =    2.412509087569914
	-V/T (total)           =    2.003749619484711

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246469920606621
	IJKL energy                =   -0.666215520271621
	IJKA energy                =   -0.047742195361340
	IJAB energy                =   -0.410744826962051
	IBJA energy                =    0.627887805184210
	CIAB energy                =   -0.000149347285711
	ABCD energy                =    0.042258302835544
	Total two-electron energy  =   -0.454705781860969
	CCSD correlation energy    =   -0.208235861254347
	Total CCSD energy          =  -76.231178445009775

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246469920606621
	IJKL energy                =   -0.666215520271621
	IJKA energy                =   -0.047742195361340
	IJAB energy                =   -0.379840814468667
	IBJA energy                =    0.596983792690826
	CIAB energy                =   -0.000149347285711
	ABCD energy                =    0.042258302835544
	Total two-electron energy  =   -0.454705781860968
	CCSD correlation energy    =   -0.208235861254347
	Total CCSD energy          =  -76.231178445009775
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.10 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : '6-31G** CCSD H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99515231
     1      2          0        0.89902035
     1      3          0        0.90282428
     1      4          1        1.12575139
     1      5          1        0.80453200
     1      6          1        0.93208811
     1      7          1        0.83966342
     1      8          1        0.44834190
     1      9          1        0.64184079
     1     10          2        0.00255475
     1     11          2        0.00494571
     1     12          2        0.00690562
     1     13          2        0.00860700
     1     14          2        0.01842514
     1     15          2        0.00148757
     2     16          0        0.49451291
     2     17          0        0.14752202
     2     18          1        0.01162501
     2     19          1        0.01656604
     2     20          1        0.01370385
     3     21          0        0.49451291
     3     22          0        0.14752202
     3     23          1        0.01162501
     3     24          1        0.01656604
     3     25          1        0.01370385


 -Atomic bond populations :

           1           2           3

    1   7.1242289   0.2879977   0.2879977
    2   0.2879977   0.3528758  -0.0260994
    3   0.2879977  -0.0260994   0.3528758


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.632140        -0.632140
       2            0.683930        +0.316070
       3            0.683930        +0.316070


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -6.06688768e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.09453 D  =   6.98658748e-30 C*m  =   0.82404960 a.u.
    |mu|   =   2.09453 D  =   6.98658748e-30 C*m  =   0.82404960 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1248538446
    2      1            0.0000000000          1.4313121613          0.9907605586
    3      1            0.0000000000         -1.4313121613          0.9907605586


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29914303     0.00000000    0.00000000   -0.12552046
       2       -1.01280047     0.00000000    0.01663725    0.00601082
       3       -1.01280047     0.00000000   -0.01663725    0.00601082


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.79370612        -1218.12904243        -1216.83344629
       2             -1.43058716           -1.95723887           -1.76494325
       3             -1.43058716           -1.95723887           -1.76494325

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60342548
       3              0.00000000            0.00000000           -1.60342548


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.79169216           -1.54364415           -0.24804801
       2              0.28700260           -0.23964911           -0.04735349
       3              0.28700260           -0.23964911           -0.04735349

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60342548
       3              0.00000000            0.00000000           -1.60342548


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43836974
       2              0.41004435
       3              0.41004435


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.245441414840738
    One-electron Darwin term     :   0.194423086225616
    Total one-electron MVD terms :   -0.051018328615122

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008


	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1660616556
	Total SCF Energy            =       -76.0229425838

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008

user time   =       0.06 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:37 2008

                  --------------------------------------------
                    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** CCSD 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000     0.000068391129
       2        0.000000000000     0.000057433503    -0.000034195565
       3        0.000000000000    -0.000057433503    -0.000034195565

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:38 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1248538446
  1.0     1.00782503   0.0000000000   1.4313121613   0.9907605586
  1.0     1.00782503   0.0000000000  -1.4313121613   0.9907605586
                       0.0000000000   0.0000000000   0.0000683911
                       0.0000000000   0.0000574335  -0.0000341956
                       0.0000000000  -0.0000574335  -0.0000341956

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96031456)
    (2 1 3) (0.96031456)
Bends
    (3 2 1 3) (104.13182258)
 
 ** Taking normal optimization step. **

Current CCSD energy before step       -76.2311784447

Taking geometry step number 3

BuB^t Determinant: 2.572587e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 2 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96031456   -0.00020001   -0.00000660    0.96030796
 2    0.96031456   -0.00020001   -0.00000660    0.96030796
 3    1.81744316   -0.00049273   -0.00065813    1.81678503
   MAX force:    0.0004927303   RMS force:    0.0003280204

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000139505654  0.000000042532
    3  0.000000023454  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1249056912
  1.0   0.0000000000   1.4309351403   0.9911719808
  1.0   0.0000000000  -1.4309351403   0.9911719808

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:38 2008

                  --------------------------------------------
                    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** CCSD 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

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:38 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:38 2008


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

                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** CCSD H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1662142744162

  using old vector from file30 as initial guess
  energy from old vector:   -76.02294258

  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 2.199316e-02


  Reading Occupations from checkpoint file.

  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       -76.0229404925    8.518915e+01    0.000000e+00    0.000000e+00
    2       -76.0229405070    1.447053e-08    2.726832e-06    5.111761e-05
    3       -76.0229405077    7.612044e-10    6.279078e-07    1.234774e-05
    4       -76.0229405078    3.335288e-11    1.265257e-07    2.622728e-06
    5       -76.0229405078    6.906475e-12    5.217145e-08    1.405816e-06
    6       -76.0229405078    5.826450e-13    2.281619e-08    3.084958e-07
    7       -76.0229405078    5.684342e-14    6.422240e-09    6.154063e-08
    8       -76.0229405078   -1.421085e-14    4.586119e-10    7.425459e-09
    9       -76.0229405078   -1.136868e-13    1.365122e-10    2.031788e-09
   10       -76.0229405078    1.136868e-13    1.350219e-11    2.574812e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561404     2A1     -1.339093     1B2     -0.701007  
   3A1     -0.569048     1B1     -0.497103  


  Unoccupied orbitals
   4A1      0.211394     2B2      0.303907     3B2      1.001315  
   5A1      1.085331     6A1      1.132411     2B1      1.168818  
   4B2      1.294705     7A1      1.415500     1A2      1.804235  
   8A1      1.814302     3B1      1.923770     9A1      2.567051  
   5B2      2.575740     6B2      2.800706     2A2      2.973902  
   4B1      2.989649    10A1      3.371014    11A1      3.703128  
   7B2      3.923535    12A1      4.104832  


      * SCF total energy   =     -76.022940507789
        kinetic energy     =      75.799076554801
        nuc. attr. energy  =    -198.842075405999
        elec. rep. energy  =      47.020058343409
        potential energy   =    -151.822017062591
        virial theorem     =       1.997055310522
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:39 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:39 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	RHF
	Derivative      =	First
	Delete TEI File =	No
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16621427441616
	SCF energy          (chkpt) =    -76.02294050778950

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:39 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:39 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16621427441616
	SCF energy          (chkpt) =    -76.02294050778950

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -123.04299885119815
	Two-electron (AA) energy     =     14.44735031147522
	Two-electron (BB) energy     =     14.44735031147522
	Two-electron (AB) energy     =     23.40649375751726
	Two-electron energy          =     37.85384406899249
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02294050778950
******************************************************************************
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.166214274416165
	SCF energy          (chkpt)   =  -76.022940507789500
	Reference energy    (file100) =  -76.022940507789500

	Input parameters:
	-----------------
	Wave function   =      CCSD
	Reference wfn   =      RHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.208237470601713    0.000e+00    0.005656    0.012131    0.012131
     1        -0.208237403191709    2.674e-04    0.005657    0.012132    0.012132
     2        -0.208238136560605    5.448e-05    0.005656    0.012127    0.012127
     3        -0.208237923827792    1.285e-05    0.005656    0.012129    0.012129
     4        -0.208237964879215    3.094e-06    0.005656    0.012129    0.012129
     5        -0.208237965578459    7.716e-07    0.005656    0.012130    0.012130
     6        -0.208237973886766    2.692e-07    0.005656    0.012130    0.012130
     7        -0.208237972903050    9.199e-08    0.005656    0.012130    0.012130

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0         0.0104317922
	          3  11         0.0065465574
	          4  14        -0.0062477062
	          4  18         0.0052226017
	          4  16        -0.0045999271
	          1   2        -0.0042958389
	          2   5        -0.0039397667
	          1   0         0.0029127755
	          1   7         0.0023782921
	          2   1        -0.0022555695

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518792387
	  4   4  14  14        -0.0379352801
	  2   2   2   2        -0.0294042214
	  4   4  15  15        -0.0286545474
	  2   3   2  11        -0.0249385786
	  3   2  11   2        -0.0249385786
	  3   4  11  16        -0.0247885242
	  4   3  16  11        -0.0247885242
	  4   4  16  16        -0.0246488903
	  3   4  11  14         0.0242055529

	SCF energy       (chkpt)   =  -76.022940507789500
	Reference energy (file100) =  -76.022940507789500
	MP2 correlation energy     =   -0.199506698548837
      * MP2 total energy           =  -76.222447206338330
	CCSD correlation energy    =   -0.208237972903050
      * CCSD total energy          =  -76.231178480692549

******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166214274416165
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022940507789500
	Reference energy    (CC_INFO) =  -76.022940507789500
	CCSD energy         (CC_INFO) =   -0.208237972903050
	Total CCSD energy   (CC_INFO) =  -76.231178480692549

	Input parameters:
	-----------------
	Maxiter       =      50
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     0        Yes       0.0000000000   1.0000000000
	Labels for eigenvector 1:
	LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.205286247110236    0.000e+00
	   1        -0.205285869804060    2.561e-04
	   2        -0.205286668900097    5.820e-05
	   3        -0.205286485526018    1.277e-05
	   4        -0.205286484844153    3.377e-06
	   5        -0.205286489476154    8.140e-07
	   6        -0.205286495220116    3.029e-07
	   7        -0.205286495920319    1.066e-07
	   8        -0.205286496117619    1.688e-08

	Largest LIA Amplitudes:
	          2   0         0.0069433476
	          4  16        -0.0048134836
	          4  18         0.0045125771
	          3  11         0.0038749550
	          2   5        -0.0035071829
	          1   2        -0.0031794685
	          4  14        -0.0031504128
	          1   3         0.0024372224
	          1   7         0.0021843269
	          4  15         0.0020315431

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0515959557
	  4   4  14  14        -0.0370679598
	  2   2   2   2        -0.0290320289
	  4   4  15  15        -0.0279474999
	  2   3   2  11        -0.0247858968
	  3   2  11   2        -0.0247858968
	  3   4  11  16        -0.0246026827
	  4   3  16  11        -0.0246026827
	  4   4  16  16        -0.0243973989
	  3   4  11  14         0.0239482410

	Iterations converged.

	Overlap <L|e^T> =        0.94348370193
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166214274416165
	SCF energy          (chkpt)   =  -76.022940507789500
	Reference energy    (file100) =  -76.022940507789500
	CCSD energy         (CC_INFO) =   -0.208237972903050
	Total CCSD energy   (CC_INFO) =  -76.231178480692549

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.220330370556032
	IJKL energy                =    0.041593135908283
	IJKA energy                =   -0.001379397909341
	IJAB energy                =   -0.410748706620997
	IBJA energy                =   -0.100143140404524
	CIAB energy                =   -0.000149517609524
	ABCD energy                =    0.042259281860643
	Total two-electron energy  =   -0.428568344775459
	CCSD correlation energy    =   -0.208237974219427
	Total CCSD energy          =  -76.231178482008929

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.799076554801204
	Kinetic energy (corr)  =    0.147435371709421
	Kinetic energy (total) =   75.946511926510624
	-V/T (ref)             =    2.002953386283360
	-V/T (corr)            =    2.412401722114995
	-V/T (total)           =    2.003748250537923

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246463246732856
	IJKL energy                =   -0.666227734826282
	IJKA energy                =   -0.047737760503486
	IJAB energy                =   -0.410748706620997
	IBJA energy                =    0.627903216747622
	CIAB energy                =   -0.000149517609524
	ABCD energy                =    0.042259281860643
	Total two-electron energy  =   -0.454701220952024
	CCSD correlation energy    =   -0.208237974219168
	Total CCSD energy          =  -76.231178482008673

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246463246732856
	IJKL energy                =   -0.666227734826282
	IJKA energy                =   -0.047737760503486
	IJAB energy                =   -0.379844441069985
	IBJA energy                =    0.596998951196609
	CIAB energy                =   -0.000149517609524
	ABCD energy                =    0.042259281860643
	Total two-electron energy  =   -0.454701220952024
	CCSD correlation energy    =   -0.208237974219168
	Total CCSD energy          =  -76.231178482008673
******************************************************************************
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******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : '6-31G** CCSD H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99515258
     1      2          0        0.89904836
     1      3          0        0.90284900
     1      4          1        1.12576091
     1      5          1        0.80457080
     1      6          1        0.93199742
     1      7          1        0.83965207
     1      8          1        0.44839110
     1      9          1        0.64170842
     1     10          2        0.00255692
     1     11          2        0.00494550
     1     12          2        0.00690693
     1     13          2        0.00860063
     1     14          2        0.01843194
     1     15          2        0.00149188
     2     16          0        0.49453229
     2     17          0        0.14753864
     2     18          1        0.01162555
     2     19          1        0.01656241
     2     20          1        0.01370890
     3     21          0        0.49453229
     3     22          0        0.14753864
     3     23          1        0.01162555
     3     24          1        0.01656241
     3     25          1        0.01370890


 -Atomic bond populations :

           1           2           3

    1   7.1241918   0.2879900   0.2879900
    2   0.2879900   0.3529274  -0.0261201
    3   0.2879900  -0.0261201   0.3529274


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.632064        -0.632064
       2            0.683968        +0.316032
       3            0.683968        +0.316032


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -6.52650039e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.09510 D  =   6.98850176e-30 C*m  =   0.82427539 a.u.
    |mu|   =   2.09510 D  =   6.98850176e-30 C*m  =   0.82427539 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1249056912
    2      1            0.0000000000          1.4309351403          0.9911719808
    3      1            0.0000000000         -1.4309351403          0.9911719808


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29913335     0.00000000   -0.00000000   -0.12552901
       2       -1.01280602     0.00000000    0.01669649    0.00598376
       3       -1.01280602     0.00000000   -0.01669649    0.00598376


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.79545410        -1218.13035064        -1216.83632133
       2             -1.43066572           -1.95718986           -1.76523469
       3             -1.43066572           -1.95718986           -1.76523469

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60372826
       3              0.00000000            0.00000000           -1.60372826


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.79192126           -1.54297528           -0.24894597
       2              0.28703104           -0.23949311           -0.04753793
       3              0.28703104           -0.23949311           -0.04753793

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60372826
       3              0.00000000            0.00000000           -1.60372826


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43884174
       2              0.41006989
       3              0.41006989


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.245441876603348
    One-electron Darwin term     :   0.194423406345328
    Total one-electron MVD terms :   -0.051018470258020

******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1662142744
	Total SCF Energy            =       -76.0229405078

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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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** CCSD 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000     0.000004612552
       2        0.000000000000    -0.000004155678    -0.000002306276
       3        0.000000000000     0.000004155678    -0.000002306276

******************************************************************************
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	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1249056912
  1.0     1.00782503   0.0000000000   1.4309351403   0.9911719808
  1.0     1.00782503   0.0000000000  -1.4309351403   0.9911719808
                       0.0000000000   0.0000000000   0.0000046126
                       0.0000000000  -0.0000041557  -0.0000023063
                       0.0000000000   0.0000041557  -0.0000023063

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96030796)
    (2 1 3) (0.96030796)
Bends
    (3 2 1 3) (104.09411428)
 
 ** Taking normal optimization step. **

Current CCSD energy before step       -76.2311784807

Taking geometry step number 4

BuB^t Determinant: 2.572526e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 3 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96030796    0.00003868    0.00000448    0.96031244
 2    0.96030796    0.00003868    0.00000448    0.96031244
 3    1.81678503    0.00000583    0.00000444    1.81678946
   MAX force:    0.0000386825   RMS force:    0.0000317632

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000002325870  0.000000000012
    3  0.000000000004  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1249059182
  1.0   0.0000000000   1.4309442870   0.9911737819
  1.0   0.0000000000  -1.4309442870   0.9911737819

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:42 2008

                  --------------------------------------------
                    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** CCSD 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** CCSD H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1661709401473

  using old vector from file30 as initial guess
  energy from old vector:   -76.02294051

  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 2.199332e-02


  Reading Occupations from checkpoint file.

  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       -76.0229402145    8.518911e+01    0.000000e+00    0.000000e+00
    2       -76.0229402145    1.168132e-11    6.458404e-08    1.302732e-06
    3       -76.0229402145    8.810730e-13    1.776250e-08    5.967195e-07
    4       -76.0229402145    1.989520e-13    8.007834e-09    1.961867e-07
    5       -76.0229402145    0.000000e+00    3.013642e-09    5.238061e-08
    6       -76.0229402145    2.842171e-14    1.107757e-09    1.302849e-08
    7       -76.0229402145   -4.263256e-14    1.822563e-10    2.068467e-09
    8       -76.0229402145    4.263256e-14    1.827662e-11    2.685304e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561405     2A1     -1.339091     1B2     -0.701005  
   3A1     -0.569046     1B1     -0.497103  


  Unoccupied orbitals
   4A1      0.211393     2B2      0.303906     3B2      1.001313  
   5A1      1.085327     6A1      1.132410     2B1      1.168818  
   4B2      1.294705     7A1      1.415498     1A2      1.804234  
   8A1      1.814304     3B1      1.923771     9A1      2.567045  
   5B2      2.575733     6B2      2.800697     2A2      2.973898  
   4B1      2.989642    10A1      3.371006    11A1      3.703118  
   7B2      3.923527    12A1      4.104830  


      * SCF total energy   =     -76.022940214504
        kinetic energy     =      75.799058789309
        nuc. attr. energy  =    -198.841981453843
        elec. rep. energy  =      47.019982450031
        potential energy   =    -151.821999003813
        virial theorem     =       1.997055080683
        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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	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	RHF
	Derivative      =	First
	Delete TEI File =	No
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16617094014735
	SCF energy          (chkpt) =    -76.02294021450402

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:25:42 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	CCSD
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16617094014735
	SCF energy          (chkpt) =    -76.02294021450402

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -123.04292266453459
	Two-electron (AA) energy     =     14.44733645008912
	Two-electron (BB) energy     =     14.44733645008912
	Two-electron (AB) energy     =     23.40647505979415
	Two-electron energy          =     37.85381150988326
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02294021450396
******************************************************************************
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user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:43 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.166170940147346
	SCF energy          (chkpt)   =  -76.022940214504018
	Reference energy    (file100) =  -76.022940214503961

	Input parameters:
	-----------------
	Wave function   =      CCSD
	Reference wfn   =      RHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.208237972000817    0.000e+00    0.005656    0.012130    0.012130
     1        -0.208238251238777    6.283e-06    0.005656    0.012130    0.012130
     2        -0.208238241431105    1.395e-06    0.005657    0.012130    0.012130
     3        -0.208238263595766    3.519e-07    0.005657    0.012130    0.012130
     4        -0.208238265104999    9.156e-08    0.005657    0.012130    0.012130

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0         0.0104320283
	          3  11         0.0065465875
	          4  14        -0.0062476597
	          4  18         0.0052226547
	          4  16        -0.0046000441
	          1   2        -0.0042959329
	          2   5        -0.0039398170
	          1   0         0.0029127296
	          1   7         0.0023782819
	          2   1        -0.0022555442

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518792544
	  4   4  14  14        -0.0379357358
	  2   2   2   2        -0.0294060115
	  4   4  15  15        -0.0286546054
	  2   3   2  11        -0.0249396433
	  3   2  11   2        -0.0249396433
	  3   4  11  16        -0.0247884921
	  4   3  16  11        -0.0247884921
	  4   4  16  16        -0.0246487979
	  3   4  11  14         0.0242056431

	SCF energy       (chkpt)   =  -76.022940214504018
	Reference energy (file100) =  -76.022940214503961
	MP2 correlation energy     =   -0.199506995280882
      * MP2 total energy           =  -76.222447209784846
	CCSD correlation energy    =   -0.208238265104999
      * CCSD total energy          =  -76.231178479608957

******************************************************************************
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user time   =       0.07 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:25:43 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:25:43 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166170940147346
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022940214504018
	Reference energy    (CC_INFO) =  -76.022940214503961
	CCSD energy         (CC_INFO) =   -0.208238265104999
	Total CCSD energy   (CC_INFO) =  -76.231178479608957

	Input parameters:
	-----------------
	Maxiter       =      50
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     0        Yes       0.0000000000   1.0000000000
	Labels for eigenvector 1:
	LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.205286492214180    0.000e+00
	   1        -0.205286743155108    6.014e-06
	   2        -0.205286743284746    1.449e-06
	   3        -0.205286761650650    3.401e-07
	   4        -0.205286764075798    9.672e-08

	Largest LIA Amplitudes:
	          2   0         0.0069434647
	          4  16        -0.0048135743
	          4  18         0.0045126238
	          3  11         0.0038749916
	          2   5        -0.0035072242
	          1   2        -0.0031795459
	          4  14        -0.0031503824
	          1   3         0.0024372538
	          1   7         0.0021843173
	          4  15         0.0020315414

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0515959782
	  4   4  14  14        -0.0370684014
	  2   2   2   2        -0.0290338060
	  4   4  15  15        -0.0279475546
	  2   3   2  11        -0.0247869587
	  3   2  11   2        -0.0247869587
	  3   4  11  16        -0.0246026494
	  4   3  16  11        -0.0246026494
	  4   4  16  16        -0.0243973037
	  3   4  11  14         0.0239483312

	Iterations converged.

	Overlap <L|e^T> =        0.94348339712
******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166170940147346
	SCF energy          (chkpt)   =  -76.022940214504018
	Reference energy    (file100) =  -76.022940214503961
	CCSD energy         (CC_INFO) =   -0.208238265104999
	Total CCSD energy   (CC_INFO) =  -76.231178479608957

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.220330709978131
	IJKL energy                =    0.041593299605785
	IJKA energy                =   -0.001379402671236
	IJAB energy                =   -0.410749245190702
	IBJA energy                =   -0.100143574402580
	CIAB energy                =   -0.000149538271622
	ABCD energy                =    0.042259483405710
	Total two-electron energy  =   -0.428568977524645
	CCSD correlation energy    =   -0.208238267546515
	Total CCSD energy          =  -76.231178482050481

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.799058789308560
	Kinetic energy (corr)  =    0.147437004201690
	Kinetic energy (total) =   75.946495793510252
	-V/T (ref)             =    2.002953617482477
	-V/T (corr)            =    2.412388065211466
	-V/T (total)           =    2.003748463745750

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246463054583599
	IJKL energy                =   -0.666230387760899
	IJKA energy                =   -0.047737618050141
	IJAB energy                =   -0.410749245190702
	IBJA energy                =    0.627905983737912
	CIAB energy                =   -0.000149538271622
	ABCD energy                =    0.042259483405710
	Total two-electron energy  =   -0.454701322129743
	CCSD correlation energy    =   -0.208238267546144
	Total CCSD energy          =  -76.231178482050112

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246463054583599
	IJKL energy                =   -0.666230387760899
	IJKA energy                =   -0.047737618050141
	IJAB energy                =   -0.379844905956054
	IBJA energy                =    0.597001644503263
	CIAB energy                =   -0.000149538271622
	ABCD energy                =    0.042259483405710
	Total two-electron energy  =   -0.454701322129743
	CCSD correlation energy    =   -0.208238267546144
	Total CCSD energy          =  -76.231178482050112
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:44 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:25:44 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : '6-31G** CCSD H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99515258
     1      2          0        0.89904891
     1      3          0        0.90285086
     1      4          1        1.12576106
     1      5          1        0.80456856
     1      6          1        0.93199596
     1      7          1        0.83965228
     1      8          1        0.44839234
     1      9          1        0.64170946
     1     10          2        0.00255684
     1     11          2        0.00494550
     1     12          2        0.00690690
     1     13          2        0.00860079
     1     14          2        0.01843183
     1     15          2        0.00149198
     2     16          0        0.49452986
     2     17          0        0.14754082
     2     18          1        0.01162538
     2     19          1        0.01656229
     2     20          1        0.01370873
     3     21          0        0.49452986
     3     22          0        0.14754082
     3     23          1        0.01162538
     3     24          1        0.01656229
     3     25          1        0.01370873


 -Atomic bond populations :

           1           2           3

    1   7.1241952   0.2879883   0.2879883
    2   0.2879883   0.3529275  -0.0261197
    3   0.2879883  -0.0261197   0.3529275


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.632066        -0.632066
       2            0.683967        +0.316033
       3            0.683967        +0.316033


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   1.82374321e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.09510 D  =   6.98849452e-30 C*m  =   0.82427453 a.u.
    |mu|   =   2.09510 D  =   6.98849452e-30 C*m  =   0.82427453 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1249059182
    2      1            0.0000000000          1.4309442870          0.9911737819
    3      1            0.0000000000         -1.4309442870          0.9911737819


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29913276     0.00000000   -0.00000000   -0.12552840
       2       -1.01280557     0.00000000    0.01669217    0.00598121
       3       -1.01280557     0.00000000   -0.01669217    0.00598121


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.79545814        -1218.13037129        -1216.83633468
       2             -1.43066041           -1.95717021           -1.76521877
       3             -1.43066041           -1.95717021           -1.76521877

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60371002
       3              0.00000000            0.00000000           -1.60371002


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.79192990           -1.54298326           -0.24894664
       2              0.28702272           -0.23948708           -0.04753564
       3              0.28702272           -0.23948708           -0.04753564

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60371002
       3              0.00000000            0.00000000           -1.60371002


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43884476
       2              0.41006664
       3              0.41006664


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.245441876403226
    One-electron Darwin term     :   0.194423407826817
    Total one-electron MVD terms :   -0.051018468576409

******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1661709401
	Total SCF Energy            =       -76.0229402145

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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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** CCSD 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000000175759
       2        0.000000000000     0.000000110589     0.000000087879
       3        0.000000000000    -0.000000110589     0.000000087879

******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
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	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1249059182
  1.0     1.00782503   0.0000000000   1.4309442870   0.9911737819
  1.0     1.00782503   0.0000000000  -1.4309442870   0.9911737819
                       0.0000000000   0.0000000000  -0.0000001758
                       0.0000000000   0.0000001106   0.0000000879
                       0.0000000000  -0.0000001106   0.0000000879

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96031244)
    (2 1 3) (0.96031244)
Bends
    (3 2 1 3) (104.09436852)
 
 ** Taking normal optimization step. **

Current CCSD energy before step       -76.2311784796

Taking geometry step number 5

BuB^t Determinant: 2.572503e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 4 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96031244   -0.00000116   -0.00000014    0.96031230
 2    0.96031244   -0.00000116   -0.00000014    0.96031230
 3    1.81678946    0.00000001    0.00000012    1.81678958
   MAX force:    0.0000011637   RMS force:    0.0000009502

MAX force is < 1.0e-05.  Optimization is complete.
Final CCSD energy is  -76.2311784796
The Optimized geometry in a.u.
  (  O   0.0000000000   0.0000000000  -0.1249059182 )
  (  H   0.0000000000   1.4309442870   0.9911737819 )
  (  H   0.0000000000  -1.4309442870   0.9911737819 )
  zmat = ( 
    ( O )
    ( H  1    0.96031)
    ( H  1    0.96031 2  104.09437)
  )


******** OPTKING execution completed ********


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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:25:45 2008

Total PSI3 wall time         18 seconds =       0.30 minutes
******************************************************************************