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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:26:43 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 frequency computation via gradients.

The following programs will be executed:

 input
 cints
 cscf
 transqt2
 ccsort
 ccenergy
 optking --disp_freq_grad_cart
 REPEAT NUM_DISP
 NUM_DISP
  optking --disp_load
  input --keepchkpt --chkptgeom --noreorient
  cints
  cscf
  transqt2
  ccsort --reset
  ccenergy
  cchbar
  cclambda
  ccdensity
  oeprop
  transqt --backtr
  cints --deriv1
  optking --grad_save
 END
 optking --freq_grad_cart
 psiclean

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:43 2008

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

  LABEL       =	6-31G** SCF 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   1.8147271
    3   1.7600965   0.0000000  -0.4419220

  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.000000000000
        HYDROGEN      0.000000000000     0.000000000000     1.814727129359
        HYDROGEN      1.760096451366     0.000000000000    -0.441921979451


  -Rotational constants (cm-1) :
    A =   26.99817  B =   14.58592  C =    9.46980
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN     -0.000000000000    -0.124905891999     0.000000000000
        HYDROGEN      1.430944156703     0.991173574002    -0.000000000000
        HYDROGEN     -1.430944156703     0.991173574002    -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    -0.124905891999
        HYDROGEN     -0.000000000000     1.430944156703     0.991173574002


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.430944156703     0.991173574002
        HYDROGEN     -0.000000000000    -1.430944156703     0.991173574002


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.066097356312
        HYDROGEN     -0.000000000000     0.757223092317     0.524506505172
        HYDROGEN     -0.000000000000    -0.757223092317     0.524506505172


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.430944156703     0.991173574002
        HYDROGEN     -0.000000000000    -1.430944156703     0.991173574002


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

    Nuclear Repulsion Energy (a.u.) =       9.166172170544

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9603123   0.0000000
    3   0.9603123   1.5144462   0.0000000

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


******************************************************************************
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user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 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** SCF 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   =       0.01 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 18:26:43 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** SCF H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 12
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1661721705439
  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 2.199332e-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       -68.2758237711    7.744200e+01    0.000000e+00    0.000000e+00
    2       -71.3469612105    3.071137e+00    1.483786e-01    1.191858e+00
    3       -75.8666462551    4.519685e+00    1.409300e-01    8.572603e-01
    4       -76.0128027132    1.461565e-01    3.638511e-03    2.057749e-01
    5       -76.0227450749    9.942362e-03    1.315134e-03    4.774399e-02
    6       -76.0229175051    1.724302e-04    1.581337e-04    1.112420e-02
    7       -76.0229397528    2.224772e-05    7.826465e-05    3.866642e-03
    8       -76.0229402048    4.519481e-07    1.247680e-05    2.779037e-04
    9       -76.0229402229    1.813096e-08    3.771903e-06    6.185553e-05
   10       -76.0229402240    1.065374e-09    1.038427e-06    1.115781e-05
   11       -76.0229402240    2.403056e-11    1.243276e-07    1.763760e-06
   12       -76.0229402240    2.316369e-12    5.252719e-08    5.028135e-07
   13       -76.0229402240    2.842171e-14    2.691989e-09    3.860819e-08
   14       -76.0229402240    2.842171e-14    6.445737e-10    1.053426e-08
   15       -76.0229402240   -2.842171e-14    1.039584e-10    4.480256e-09
   16       -76.0229402240    0.000000e+00    1.485416e-11    2.883230e-10
   17       -76.0229402240   -1.421085e-14    4.862746e-12    8.577714e-11
   18       -76.0229402240    8.526513e-14    8.272164e-13    1.116689e-11

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      1.001314  
   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      2.575734     6B2      2.800697     2A2      2.973898  
   4B1      2.989642    10A1      3.371006    11A1      3.703118  
   7B2      3.923527    12A1      4.104830  


      * SCF total energy   =     -76.022940224014
        kinetic energy     =      75.799059282943
        nuc. attr. energy  =    -198.841984162212
        elec. rep. energy  =      47.019984655255
        potential energy   =    -151.821999506957
        virial theorem     =       1.997055087051
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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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
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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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 =	Yes
	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) =      9.16617217054393
	SCF energy          (chkpt) =    -76.02294022401375

	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 =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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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) =      9.16617217054393
	SCF energy          (chkpt) =    -76.02294022401375

	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          =   -123.04292487926850
	Two-electron (AA) energy     =     14.44733686608675
	Two-electron (BB) energy     =     14.44733686608675
	Two-electron (AB) energy     =     23.40647561862414
	Two-electron energy          =     37.85381248471088
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02294022401368
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:44 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 18:26:44 2008

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

	Nuclear Rep. energy (chkpt)   =    9.166172170543925
	SCF energy          (chkpt)   =  -76.022940224013752
	Reference energy    (file100) =  -76.022940224013681

	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        -0.199506985530785    0.000e+00    0.000000    0.000000    0.000000
     1        -0.203885986291606    2.690e-02    0.004415    0.008666    0.008666
     2        -0.207727840185963    9.534e-03    0.005048    0.010058    0.010058
     3        -0.208223890130765    2.681e-03    0.005553    0.011562    0.011562
     4        -0.208228555413794    6.192e-04    0.005604    0.011860    0.011860
     5        -0.208242505690999    1.948e-04    0.005640    0.012043    0.012043
     6        -0.208238876769848    6.138e-05    0.005653    0.012110    0.012110
     7        -0.208238321537783    1.504e-05    0.005656    0.012128    0.012128
     8        -0.208238313197176    2.789e-06    0.005656    0.012130    0.012130
     9        -0.208238240179287    6.564e-07    0.005657    0.012130    0.012130
    10        -0.208238259033619    1.384e-07    0.005657    0.012130    0.012130
    11        -0.208238257794478    2.706e-08    0.005657    0.012130    0.012130

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0        -0.0104320678
	          3  11         0.0065465836
	          4  14        -0.0062476647
	          4  18        -0.0052226530
	          4  16         0.0046000421
	          1   2         0.0042959341
	          2   5        -0.0039398152
	          1   0         0.0029127295
	          1   7        -0.0023782824
	          2   1         0.0022555233

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518792550
	  4   4  14  14        -0.0379357263
	  2   2   2   2        -0.0294059896
	  4   4  15  15        -0.0286546042
	  2   3   2  11        -0.0249396298
	  3   2  11   2        -0.0249396298
	  3   4  11  16         0.0247884917
	  4   3  16  11         0.0247884917
	  4   4  16  16        -0.0246487992
	  3   4  11  14         0.0242056405

	SCF energy       (chkpt)   =  -76.022940224013752
	Reference energy (file100) =  -76.022940224013681
	MP2 correlation energy     =   -0.199506985530785
      * MP2 total energy           =  -76.222447209544470
	CCSD correlation energy    =   -0.208238257794478
      * CCSD total energy          =  -76.231178481808158

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:44 2008

user time   =       0.20 seconds =       0.00 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

******* OPTKING: --disp_freq_grad_cart 

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1249058920
  1.0     1.00782503  -0.0000000000   1.4309441567   0.9911735740
  1.0     1.00782503  -0.0000000000  -1.4309441567   0.9911735740

Generating simple internals

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96031231)
    (2 1 3) (0.96031231)
Bends
    (3 2 1 3) (104.09437511)

Putting simple, possibly redundant, internal coordinates in intco.dat.

 * Performing displacements along symmetry adapted cartesian coordinates *

Number of A1  displaced geometries is 4.
Number of A2  displaced geometries is 0.
Number of B1  displaced geometries is 0.
Number of B2  displaced geometries is 1.
Total number of displaced geometries is 5.

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

 ** Geometry for displacement 1 sent to chkpt. **

           1           2           3

    1   0.0000000  -0.0000000  -0.1253241
    2  -0.0000000   1.4309442   0.9944924
    3  -0.0000000  -1.4309442   0.9944924

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:45 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.125324129475
        HYDROGEN     -0.000000000000     1.430944156703     0.994492440127
        HYDROGEN     -0.000000000000    -1.430944156703     0.994492440127


  -Rotational constants (cm-1) :
    A =   26.81827  B =   14.58592  C =    9.44757
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.125324129475
        HYDROGEN     -0.000000000000     1.430944156703     0.994492440127
        HYDROGEN     -0.000000000000    -1.430944156703     0.994492440127


  -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    -0.125324129475
        HYDROGEN     -0.000000000000     1.430944156703     0.994492440127


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.125324129475
        HYDROGEN     -0.000000000000     1.430944156703     0.994492440127
        HYDROGEN     -0.000000000000    -1.430944156703     0.994492440127


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.066318678069
        HYDROGEN     -0.000000000000     0.757223092317     0.526262773618
        HYDROGEN     -0.000000000000    -0.757223092317     0.526262773618


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.125324129475
        HYDROGEN     -0.000000000000     1.430944156703     0.994492440127
        HYDROGEN     -0.000000000000    -1.430944156703     0.994492440127


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

    Nuclear Repulsion Energy (a.u.) =       9.155008236607

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9615298   0.0000000
    3   0.9615298   1.5144462   0.0000000

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


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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** SCF 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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             ------------------------------------------

                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** SCF H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 12
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1550082366067
  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 2.203183e-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       -68.2780864318    7.743309e+01    0.000000e+00    0.000000e+00
    2       -71.3461412304    3.068055e+00    1.480940e-01    1.191889e+00
    3       -75.8675732569    4.521432e+00    1.406330e-01    8.570034e-01
    4       -76.0128203403    1.452471e-01    3.630542e-03    2.049169e-01
    5       -76.0226442014    9.823861e-03    1.307591e-03    4.733365e-02
    6       -76.0228168032    1.726018e-04    1.583156e-04    1.113652e-02
    7       -76.0228391237    2.232055e-05    7.850654e-05    3.873728e-03
    8       -76.0228395761    4.523672e-07    1.245812e-05    2.795817e-04
    9       -76.0228395942    1.807818e-08    3.755835e-06    6.194377e-05
   10       -76.0228395952    1.059064e-09    1.031607e-06    1.118393e-05
   11       -76.0228395952    2.398792e-11    1.237558e-07    1.759858e-06
   12       -76.0228395952    2.401634e-12    5.267043e-08    5.043808e-07
   13       -76.0228395952    0.000000e+00    2.704097e-09    3.862668e-08
   14       -76.0228395952    0.000000e+00    6.405806e-10    1.047772e-08
   15       -76.0228395952    4.263256e-14    1.042521e-10    4.492025e-09
   16       -76.0228395952   -5.684342e-14    1.477460e-11    2.885012e-10
   17       -76.0228395952    0.000000e+00    4.859112e-12    8.597793e-11
   18       -76.0228395952   -1.421085e-14    8.216596e-13    1.114066e-11

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561728     2A1     -1.338629     1B2     -0.700012  
   3A1     -0.569209     1B1     -0.497094  


  Unoccupied orbitals
   4A1      0.211105     2B2      0.303567     3B2      1.000061  
   5A1      1.084918     6A1      1.132260     2B1      1.168782  
   4B2      1.294665     7A1      1.416025     1A2      1.804496  
   8A1      1.812820     3B1      1.923052     9A1      2.565545  
   5B2      2.575548     6B2      2.797824     2A2      2.971314  
   4B1      2.989422    10A1      3.368287    11A1      3.700239  
   7B2      3.922337    12A1      4.103122  


      * SCF total energy   =     -76.022839595247
        kinetic energy     =      75.794679281792
        nuc. attr. energy  =    -198.817030217905
        elec. rep. energy  =      46.999511340866
        potential energy   =    -151.817518877039
        virial theorem     =       1.996998792538
        wavefunction norm  =       1.000000000000
******************************************************************************
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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 =	Yes
	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) =      9.15500823660668
	SCF energy          (chkpt) =    -76.02283959524711

	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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system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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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) =      9.15500823660668
	SCF energy          (chkpt) =    -76.02283959524711

	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          =   -123.02235093611320
	Two-electron (AA) energy     =     14.44335592609682
	Two-electron (BB) energy     =     14.44335592609682
	Two-electron (AB) energy     =     23.40114717816254
	Two-electron energy          =     37.84450310425936
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02283959524716
******************************************************************************
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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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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.155008236606681
	SCF energy          (chkpt)   =  -76.022839595247106
	Reference energy    (file100) =  -76.022839595247163

	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        -0.199607856451683    0.000e+00    0.000000    0.000000    0.000000
     1        -0.203968855847653    2.695e-02    0.004428    0.008696    0.008696
     2        -0.207821846703107    9.567e-03    0.005062    0.010093    0.010093
     3        -0.208321161632934    2.695e-03    0.005571    0.011606    0.011606
     4        -0.208325772056602    6.225e-04    0.005622    0.011906    0.011906
     5        -0.208339835818306    1.960e-04    0.005658    0.012090    0.012090
     6        -0.208336175881420    6.174e-05    0.005671    0.012157    0.012157
     7        -0.208335620375372    1.511e-05    0.005675    0.012175    0.012175
     8        -0.208335610737684    2.807e-06    0.005675    0.012177    0.012177
     9        -0.208335537240855    6.626e-07    0.005675    0.012178    0.012178
    10        -0.208335556267173    1.399e-07    0.005675    0.012178    0.012178
    11        -0.208335555009666    2.734e-08    0.005675    0.012178    0.012178

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0        -0.0104840792
	          3  11         0.0065610743
	          4  14        -0.0062561985
	          4  18         0.0052459978
	          4  16         0.0046408079
	          1   2        -0.0043002221
	          2   5        -0.0039563288
	          1   0         0.0028787359
	          1   7         0.0023728891
	          2   1        -0.0022535898

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518815839
	  4   4  14  14        -0.0381321189
	  2   2   2   2        -0.0293763686
	  4   4  15  15        -0.0286688032
	  2   3   2  11         0.0249241444
	  3   2  11   2         0.0249241444
	  3   4  11  16         0.0247970918
	  4   3  16  11         0.0247970918
	  4   4  16  16        -0.0246502026
	  3   4  11  14         0.0242386770

	SCF energy       (chkpt)   =  -76.022839595247106
	Reference energy (file100) =  -76.022839595247163
	MP2 correlation energy     =   -0.199607856451683
      * MP2 total energy           =  -76.222447451698841
	CCSD correlation energy    =   -0.208335555009666
      * CCSD total energy          =  -76.231175150256831

******************************************************************************
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system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.155008236606681
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022839595247106
	Reference energy    (CC_INFO) =  -76.022839595247163
	CCSD energy         (CC_INFO) =   -0.208335555009666
	Total CCSD energy   (CC_INFO) =  -76.231175150256831

	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        -0.208372128636858    0.000e+00
	   1        -0.205884654930238    7.969e-03
	   2        -0.205462654167068    1.316e-03
	   3        -0.205379069524607    6.043e-04
	   4        -0.205372690646099    2.003e-04
	   5        -0.205376238952233    6.084e-05
	   6        -0.205376218720108    1.459e-05
	   7        -0.205376299692757    3.271e-06
	   8        -0.205376327955420    4.968e-07
	   9        -0.205376325996354    8.444e-08

	Largest LIA Amplitudes:
	          2   0        -0.0069806569
	          4  16         0.0048456797
	          4  18         0.0045317304
	          3  11         0.0038918277
	          2   5        -0.0035218757
	          1   2        -0.0031795663
	          4  14        -0.0031573082
	          1   3        -0.0024496407
	          1   7         0.0021791834
	          4  15         0.0020449705

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0516005313
	  4   4  14  14        -0.0372581374
	  2   2   2   2        -0.0290040491
	  4   4  15  15        -0.0279597558
	  2   3   2  11         0.0247719703
	  3   2  11   2         0.0247719703
	  3   4  11  16         0.0246105641
	  4   3  16  11         0.0246105641
	  4   4  16  16        -0.0243972855
	  3   4  11  14         0.0239811210

	Iterations converged.

	Overlap <L|e^T> =        0.94338836521
******************************************************************************
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user time   =       0.07 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.155008236606681
	SCF energy          (chkpt)   =  -76.022839595247106
	Reference energy    (file100) =  -76.022839595247163
	CCSD energy         (CC_INFO) =   -0.208335555009666
	Total CCSD energy   (CC_INFO) =  -76.231175150256831

	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        =    0.220440401098530
	IJKL energy                =    0.041644003229375
	IJKA energy                =   -0.001381127383219
	IJAB energy                =   -0.410928807576437
	IBJA energy                =   -0.100277119864244
	CIAB energy                =   -0.000156448621852
	ABCD energy                =    0.042323543863365
	Total two-electron energy  =   -0.428775956353014
	CCSD correlation energy    =   -0.208335555254484
	Total CCSD energy          =  -76.231175150501642

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.794679281792185
	Kinetic energy (corr)  =    0.147979956693270
	Kinetic energy (total) =   75.942659238485462
	-V/T (ref)             =    2.003010241821945
	-V/T (corr)            =    2.407863332745120
	-V/T (total)           =    2.003799128377443

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246367367346854
	IJKL energy                =   -0.667073039343479
	IJKA energy                =   -0.047668299585350
	IJAB energy                =   -0.410928807576437
	IBJA energy                =    0.628800128662418
	CIAB energy                =   -0.000156448621852
	ABCD energy                =    0.042323543863365
	Total two-electron energy  =   -0.454702922601336
	CCSD correlation energy    =   -0.208335555254482
	Total CCSD energy          =  -76.231175150501642

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246367367346854
	IJKL energy                =   -0.667073039343479
	IJKA energy                =   -0.047668299585350
	IJAB energy                =   -0.380002034004096
	IBJA energy                =    0.597873355090078
	CIAB energy                =   -0.000156448621852
	ABCD energy                =    0.042323543863365
	Total two-electron energy  =   -0.454702922601335
	CCSD correlation energy    =   -0.208335555254482
	Total CCSD energy          =  -76.231175150501642
******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.10 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:47 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** SCF 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        1.99515537
     1      2          0        0.89939534
     1      3          0        0.90354261
     1      4          1        1.12586840
     1      5          1        0.80420375
     1      6          1        0.93096710
     1      7          1        0.83963263
     1      8          1        0.44907495
     1      9          1        0.64109827
     1     10          2        0.00254959
     1     11          2        0.00494401
     1     12          2        0.00690638
     1     13          2        0.00860464
     1     14          2        0.01844937
     1     15          2        0.00154850
     2     16          0        0.49397616
     2     17          0        0.14827279
     2     18          1        0.01158108
     2     19          1        0.01650530
     2     20          1        0.01369423
     3     21          0        0.49397616
     3     22          0        0.14827279
     3     23          1        0.01158108
     3     24          1        0.01650530
     3     25          1        0.01369423


 -Atomic bond populations :

           1           2           3

    1   7.1248888   0.2874559   0.2874559
    2   0.2874559   0.3533260  -0.0261437
    3   0.2874559  -0.0261437   0.3533260


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.631941        -0.631941
       2            0.684030        +0.315970
       3            0.684030        +0.315970


 --------------------------------------------------------------
                *** 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  =  -9.65926336e-46 C*m  =  -0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   8.53041177e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.09839 D  =   6.99947108e-30 C*m  =   0.82556919 a.u.
    |mu|   =   2.09839 D  =   6.99947108e-30 C*m  =   0.82556919 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         -0.1253241295
    2      1           -0.0000000000          1.4309441567          0.9944924401
    3      1           -0.0000000000         -1.4309441567          0.9944924401


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29890002     0.00000000   -0.00000000   -0.12541468
       2       -1.01271631    -0.00000000    0.01588440    0.00508006
       3       -1.01271631    -0.00000000   -0.01588440    0.00508006


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.80853988        -1218.14512779        -1216.85973776
       2             -1.42969677           -1.95131579           -1.76271794
       3             -1.42969677           -1.95131579           -1.76271794

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60062448
       3             -0.00000000            0.00000000           -1.60062448


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.79592860           -1.54065932           -0.25526928
       2              0.28488006           -0.23673896           -0.04814111
       3              0.28488006           -0.23673896           -0.04814111

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60062448
       3             -0.00000000            0.00000000           -1.60062448


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.44292242
       2              0.40932507
       3              0.40932507


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

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

    Mass-velocity (p^4) term     :   -0.245444978215565
    One-electron Darwin term     :   0.194426012435697
    Total one-electron MVD terms :   -0.051018965779868

******************************************************************************
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******************************************************************************
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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    =         9.1550082366
	Total SCF Energy            =       -76.0228395952

	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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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** SCF 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    -0.001781898651
       2        0.000000000000     0.000776135757     0.000890949326
       3        0.000000000000    -0.000776135757     0.000890949326

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

******* OPTKING: --grad_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1253241295
  1.0     1.00782503  -0.0000000000   1.4309441567   0.9944924401
  1.0     1.00782503  -0.0000000000  -1.4309441567   0.9944924401
                       0.0000000000   0.0000000000  -0.0017818987
                       0.0000000000   0.0007761358   0.0008909493
                       0.0000000000  -0.0007761358   0.0008909493

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96152982)
    (2 1 3) (0.96152982)
Bends
    (3 2 1 3) (103.90853574)
Saving gradient and energy.
Deleting CC binary files

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

 ** Geometry for displacement 2 sent to chkpt. **

           1           2           3

    1   0.0000000  -0.0000000  -0.1244877
    2  -0.0000000   1.4309442   0.9878547
    3  -0.0000000  -1.4309442   0.9878547

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

******************************************************************************
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124487654524
        HYDROGEN     -0.000000000000     1.430944156703     0.987854707878
        HYDROGEN     -0.000000000000    -1.430944156703     0.987854707878


  -Rotational constants (cm-1) :
    A =   27.17988  B =   14.58592  C =    9.49206
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124487654524
        HYDROGEN     -0.000000000000     1.430944156703     0.987854707878
        HYDROGEN     -0.000000000000    -1.430944156703     0.987854707878


  -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    -0.124487654524
        HYDROGEN     -0.000000000000     1.430944156703     0.987854707878


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124487654524
        HYDROGEN     -0.000000000000     1.430944156703     0.987854707878
        HYDROGEN     -0.000000000000    -1.430944156703     0.987854707878


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.065876034555
        HYDROGEN     -0.000000000000     0.757223092317     0.522750236726
        HYDROGEN     -0.000000000000    -0.757223092317     0.522750236726


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124487654524
        HYDROGEN     -0.000000000000     1.430944156703     0.987854707878
        HYDROGEN     -0.000000000000    -1.430944156703     0.987854707878


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

    Nuclear Repulsion Energy (a.u.) =       9.177341141550

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9590973   0.0000000
    3   0.9590973   1.5144462   0.0000000

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


******************************************************************************
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Wed Mar 12 18:26:48 2008

user time   =       0.03 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 18:26:48 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** SCF 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 18:26:48 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** SCF H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 12
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1773411415503

  using old vector from file30 as initial guess
  energy from old vector:   -76.02283960

  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 2.195493e-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       -76.0230276960    8.520037e+01    0.000000e+00    0.000000e+00
    2       -76.0230331248    5.428755e-06    5.104486e-05    8.942342e-04
    3       -76.0230336632    5.384100e-07    1.392425e-05    4.019140e-04
    4       -76.0230337811    1.179107e-07    7.007133e-06    1.435280e-04
    5       -76.0230337901    9.053494e-09    2.591137e-06    3.660176e-05
    6       -76.0230337906    4.530563e-10    6.782859e-07    7.823635e-06
    7       -76.0230337906    1.814726e-11    1.339805e-07    1.130061e-06
    8       -76.0230337906    3.410605e-13    1.244405e-08    1.955495e-07
    9       -76.0230337906    9.947598e-14    3.004276e-09    4.887417e-08
   10       -76.0230337906   -7.105427e-14    5.295320e-10    4.951021e-09
   11       -76.0230337906    1.421085e-14    5.237469e-11    2.371293e-09
   12       -76.0230337906    1.421085e-14    3.007391e-11    5.183985e-10
   13       -76.0230337906    2.842171e-14    2.163388e-12    8.811966e-11
   14       -76.0230337906   -4.263256e-14    6.809459e-13    9.462010e-12

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561082     2A1     -1.339552     1B2     -0.702000  
   3A1     -0.568882     1B1     -0.497112  


  Unoccupied orbitals
   4A1      0.211681     2B2      0.304241     3B2      1.002577  
   5A1      1.085729     6A1      1.132556     2B1      1.168853  
   4B2      1.294748     7A1      1.414980     1A2      1.803975  
   8A1      1.815791     3B1      1.924493     9A1      2.568540  
   5B2      2.575893     6B2      2.803594     2A2      2.976490  
   4B1      2.989848    10A1      3.373693    11A1      3.706024  
   7B2      3.924727    12A1      4.106571  


      * SCF total energy   =     -76.023033790617
        kinetic energy     =      75.803447796450
        nuc. attr. energy  =    -198.866942256928
        elec. rep. energy  =      47.040460669860
        potential energy   =    -151.826481587068
        virial theorem     =       1.997111586013
        wavefunction norm  =       1.000000000000
******************************************************************************
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Wed Mar 12 18:26:48 2008

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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:48 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 =	Yes
	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) =      9.17734114155029
	SCF energy          (chkpt) =    -76.02303379061735

	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   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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Wed Mar 12 18:26:49 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) =      9.17734114155029
	SCF energy          (chkpt) =    -76.02303379061735

	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          =   -123.06349446047756
	Two-electron (AA) energy     =     14.45131703384930
	Two-electron (BB) energy     =     14.45131703384930
	Two-electron (AB) energy     =     23.41180249446063
	Two-electron energy          =     37.86311952830994
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02303379061733
******************************************************************************
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Wed Mar 12 18:26:49 2008

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 18:26:49 2008

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

	Nuclear Rep. energy (chkpt)   =    9.177341141550290
	SCF energy          (chkpt)   =  -76.023033790617347
	Reference energy    (file100) =  -76.023033790617333

	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        -0.199406542848359    0.000e+00    0.000000    0.000000    0.000000
     1        -0.203803402431289    2.684e-02    0.004403    0.008635    0.008635
     2        -0.207634188089366    9.502e-03    0.005033    0.010024    0.010024
     3        -0.208127009244201    2.667e-03    0.005535    0.011518    0.011518
     4        -0.208131728959423    6.158e-04    0.005586    0.011815    0.011815
     5        -0.208145566688616    1.936e-04    0.005621    0.011996    0.011996
     6        -0.208141968868554    6.102e-05    0.005634    0.012063    0.012063
     7        -0.208141413987374    1.497e-05    0.005637    0.012080    0.012080
     8        -0.208141406926149    2.772e-06    0.005638    0.012083    0.012083
     9        -0.208141334388172    6.503e-07    0.005638    0.012083    0.012083
    10        -0.208141353071145    1.369e-07    0.005638    0.012083    0.012083
    11        -0.208141351850035    2.678e-08    0.005638    0.012083    0.012083

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0        -0.0103799478
	          3  11         0.0065321481
	          4  14        -0.0062393844
	          4  18         0.0051990166
	          4  16         0.0045593733
	          1   2        -0.0042917758
	          2   5        -0.0039233494
	          1   0         0.0029465250
	          1   7         0.0023836879
	          2   1        -0.0022571419

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518768680
	  4   4  14  14        -0.0377403849
	  2   2   2   2        -0.0294390610
	  4   4  15  15        -0.0286396912
	  2   3   2  11         0.0249572224
	  3   2  11   2         0.0249572224
	  3   4  11  16         0.0247799250
	  4   3  16  11         0.0247799250
	  4   4  16  16        -0.0246475518
	  3   4  11  14         0.0241725860

	SCF energy       (chkpt)   =  -76.023033790617347
	Reference energy (file100) =  -76.023033790617333
	MP2 correlation energy     =   -0.199406542848359
      * MP2 total energy           =  -76.222440333465698
	CCSD correlation energy    =   -0.208141351850035
      * CCSD total energy          =  -76.231175142467364

******************************************************************************
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system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:49 2008


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

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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Wed Mar 12 18:26:50 2008


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


	Nuclear Rep. energy (chkpt)   =    9.177341141550290
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.023033790617347
	Reference energy    (CC_INFO) =  -76.023033790617333
	CCSD energy         (CC_INFO) =   -0.208141351850035
	Total CCSD energy   (CC_INFO) =  -76.231175142467364

	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        -0.208177866789054    0.000e+00
	   1        -0.205703555416984    7.963e-03
	   2        -0.205283243673931    1.307e-03
	   3        -0.205200219696318    5.994e-04
	   4        -0.205193924830333    1.987e-04
	   5        -0.205197428477701    6.039e-05
	   6        -0.205197411468087    1.447e-05
	   7        -0.205197490612359    3.229e-06
	   8        -0.205197518545518    4.902e-07
	   9        -0.205197516587505    8.279e-08

	Largest LIA Amplitudes:
	          2   0        -0.0069062540
	          4  16         0.0047815429
	          4  18         0.0044932374
	          3  11         0.0038582058
	          2   5        -0.0034925977
	          1   2        -0.0031796740
	          4  14        -0.0031436300
	          1   3        -0.0024247993
	          1   7         0.0021894703
	          4  15         0.0020181875

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0515913843
	  4   4  14  14        -0.0368796109
	  2   2   2   2        -0.0290669468
	  4   4  15  15        -0.0279346328
	  2   3   2  11         0.0248040175
	  3   2  11   2         0.0248040175
	  3   4  11  16         0.0245947661
	  4   3  16  11         0.0245947661
	  4   4  16  16        -0.0243974706
	  3   4  11  14         0.0239155181

	Iterations converged.

	Overlap <L|e^T> =        0.94357788396
******************************************************************************
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user time   =       0.06 seconds =       0.00 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:50 2008


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


	Nuclear Rep. energy (chkpt)   =    9.177341141550290
	SCF energy          (chkpt)   =  -76.023033790617347
	Reference energy    (file100) =  -76.023033790617333
	CCSD energy         (CC_INFO) =   -0.208141351850035
	Total CCSD energy   (CC_INFO) =  -76.231175142467364

	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        =    0.220221481919419
	IJKL energy                =    0.041542872275470
	IJKA energy                =   -0.001377707924607
	IJAB energy                =   -0.410570318531314
	IBJA energy                =   -0.100010717612308
	CIAB energy                =   -0.000142679802666
	ABCD energy                =    0.042195717586743
	Total two-electron energy  =   -0.428362834008682
	CCSD correlation energy    =   -0.208141352089263
	Total CCSD energy          =  -76.231175142706590

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.803447796450499
	Kinetic energy (corr)  =    0.146895311685376
	Kinetic energy (total) =   75.950343108135868
	-V/T (ref)             =    2.002896781090439
	-V/T (corr)            =    2.416936656874637
	-V/T (total)           =    2.003697574268120

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246559129629581
	IJKL energy                =   -0.665392783133106
	IJKA energy                =   -0.047807004620986
	IJAB energy                =   -0.410570318531314
	IBJA energy                =    0.627016586782487
	CIAB energy                =   -0.000142679802666
	ABCD energy                =    0.042195717586743
	Total two-electron energy  =   -0.454700481718842
	CCSD correlation energy    =   -0.208141352089261
	Total CCSD energy          =  -76.231175142706590

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246559129629581
	IJKL energy                =   -0.665392783133106
	IJKA energy                =   -0.047807004620986
	IJAB energy                =   -0.379688380847483
	IBJA energy                =    0.596134649098655
	CIAB energy                =   -0.000142679802666
	ABCD energy                =    0.042195717586743
	Total two-electron energy  =   -0.454700481718843
	CCSD correlation energy    =   -0.208141352089262
	Total CCSD energy          =  -76.231175142706590
******************************************************************************
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user time   =       0.10 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:51 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** SCF 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        1.99514980
     1      2          0        0.89870172
     1      3          0        0.90215611
     1      4          1        1.12565438
     1      5          1        0.80493548
     1      6          1        0.93302336
     1      7          1        0.83967115
     1      8          1        0.44770738
     1      9          1        0.64232150
     1     10          2        0.00256387
     1     11          2        0.00494698
     1     12          2        0.00690734
     1     13          2        0.00859682
     1     14          2        0.01841394
     1     15          2        0.00143575
     2     16          0        0.49508334
     2     17          0        0.14681159
     2     18          1        0.01166977
     2     19          1        0.01661943
     2     20          1        0.01372308
     3     21          0        0.49508334
     3     22          0        0.14681159
     3     23          1        0.01166977
     3     24          1        0.01661943
     3     25          1        0.01372308


 -Atomic bond populations :

           1           2           3

    1   7.1234970   0.2885207   0.2885207
    2   0.2885207   0.3525316  -0.0260958
    3   0.2885207  -0.0260958   0.3525316


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.632186        -0.632186
       2            0.683907        +0.316093
       3            0.683907        +0.316093


 --------------------------------------------------------------
                *** 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  =  -9.59011828e-46 C*m  =  -0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   9.19225407e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.09179 D  =   6.97744885e-30 C*m  =   0.82297173 a.u.
    |mu|   =   2.09179 D  =   6.97744885e-30 C*m  =   0.82297173 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         -0.1244876545
    2      1           -0.0000000000          1.4309441567          0.9878547079
    3      1           -0.0000000000         -1.4309441567          0.9878547079


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29936566     0.00000000   -0.00000000   -0.12564101
       2       -1.01289186    -0.00000000    0.01750928    0.00688585
       3       -1.01289186    -0.00000000   -0.01750928    0.00688585


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.78241728        -1218.11565394        -1216.81298211
       2             -1.43161803           -1.96306299           -1.76770609
       3             -1.43161803           -1.96306299           -1.76770609

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60677096
       3             -0.00000000            0.00000000           -1.60677096


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.78793383           -1.54530283           -0.24263100
       2              0.28917767           -0.24226728           -0.04691039
       3              0.28917767           -0.24226728           -0.04691039

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60677096
       3             -0.00000000            0.00000000           -1.60677096


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43477750
       2              0.41080971
       3              0.41080971


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

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

    Mass-velocity (p^4) term     :   -0.245438789246754
    One-electron Darwin term     :   0.194420810419511
    Total one-electron MVD terms :   -0.051017978827243

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:51 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 18:26:51 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    =         9.1773411416
	Total SCF Energy            =       -76.0230337906

	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 18:26:51 2008

user time   =       0.05 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:52 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** SCF 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     0.001788172420
       2        0.000000000000    -0.000784731585    -0.000894086210
       3        0.000000000000     0.000784731585    -0.000894086210

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:52 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: --grad_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1244876545
  1.0     1.00782503  -0.0000000000   1.4309441567   0.9878547079
  1.0     1.00782503  -0.0000000000  -1.4309441567   0.9878547079
                       0.0000000000   0.0000000000   0.0017881724
                       0.0000000000  -0.0007847316  -0.0008940862
                       0.0000000000   0.0007847316  -0.0008940862

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95909734)
    (2 1 3) (0.95909734)
Bends
    (3 2 1 3) (104.28068581)
Saving gradient and energy.
Deleting CC binary files

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

 ** Geometry for displacement 3 sent to chkpt. **

           1           2           3

    1   0.0000000  -0.0000000  -0.1249059
    2  -0.0000000   1.4274224   0.9911736
    3  -0.0000000  -1.4274224   0.9911736

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

******************************************************************************
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Wed Mar 12 18:26:52 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.427422374974     0.991173574002
        HYDROGEN     -0.000000000000    -1.427422374974     0.991173574002


  -Rotational constants (cm-1) :
    A =   26.99817  B =   14.65798  C =    9.50012
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.427422374974     0.991173574002
        HYDROGEN     -0.000000000000    -1.427422374974     0.991173574002


  -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    -0.124905891999
        HYDROGEN     -0.000000000000     1.427422374974     0.991173574002


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.427422374974     0.991173574002
        HYDROGEN     -0.000000000000    -1.427422374974     0.991173574002


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.066097356312
        HYDROGEN     -0.000000000000     0.755359445550     0.524506505172
        HYDROGEN     -0.000000000000    -0.755359445550     0.524506505172


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.427422374974     0.991173574002
        HYDROGEN     -0.000000000000    -1.427422374974     0.991173574002


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

    Nuclear Repulsion Energy (a.u.) =       9.180540476269

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9588435   0.0000000
    3   0.9588435   1.5107189   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
Wed Mar 12 18:26:52 2008

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
Wed Mar 12 18:26:52 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** SCF 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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Wed Mar 12 18:26:52 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 18:26:52 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** SCF H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 12
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1805404762693

  using old vector from file30 as initial guess
  energy from old vector:   -76.02303379

  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 2.193889e-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       -76.0230264569    8.520357e+01    0.000000e+00    0.000000e+00
    2       -76.0230275190    1.062105e-06    2.290503e-05    4.297963e-04
    3       -76.0230275670    4.800263e-08    4.977743e-06    9.015732e-05
    4       -76.0230275685    1.435907e-09    8.328119e-07    1.217116e-05
    5       -76.0230275686    1.215454e-10    2.929186e-07    4.664617e-06
    6       -76.0230275686    1.226397e-11    8.886167e-08    1.568876e-06
    7       -76.0230275686    1.477929e-12    4.087256e-08    4.833483e-07
    8       -76.0230275686    8.526513e-14    3.456609e-09    5.617061e-08
    9       -76.0230275686   -1.421085e-14    1.044408e-09    1.497291e-08
   10       -76.0230275686    4.263256e-14    9.621607e-11    2.042180e-09
   11       -76.0230275686   -4.263256e-14    2.324438e-11    3.762225e-10
   12       -76.0230275686    2.842171e-14    2.339909e-12    4.316275e-11
   13       -76.0230275686   -5.684342e-14    2.995598e-13    6.533527e-12

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561222     2A1     -1.339966     1B2     -0.701535  
   3A1     -0.569593     1B1     -0.497263  


  Unoccupied orbitals
   4A1      0.211685     2B2      0.304284     3B2      1.001457  
   5A1      1.086839     6A1      1.132676     2B1      1.168756  
   4B2      1.294728     7A1      1.416262     1A2      1.804721  
   8A1      1.813261     3B1      1.923386     9A1      2.569178  
   5B2      2.578396     6B2      2.803675     2A2      2.974813  
   4B1      2.992401    10A1      3.373581    11A1      3.706310  
   7B2      3.926321    12A1      4.105228  


      * SCF total energy   =     -76.023027568599
        kinetic energy     =      75.804995826534
        nuc. attr. energy  =    -198.872976361714
        elec. rep. energy  =      47.044952966581
        potential energy   =    -151.828023395133
        virial theorem     =       1.997132030267
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:52 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 18:26:53 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 =	Yes
	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) =      9.18054047626925
	SCF energy          (chkpt) =    -76.02302756859926

	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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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:53 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) =      9.18054047626925
	SCF energy          (chkpt) =    -76.02302756859926

	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          =   -123.06798053518000
	Two-electron (AA) energy     =     14.45184593821035
	Two-electron (BB) energy     =     14.45184593821035
	Two-electron (AB) energy     =     23.41256655210109
	Two-electron energy          =     37.86441249031144
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02302756859929
******************************************************************************
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Wed Mar 12 18:26:53 2008

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 18:26:53 2008

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

	Nuclear Rep. energy (chkpt)   =    9.180540476269252
	SCF energy          (chkpt)   =  -76.023027568599261
	Reference energy    (file100) =  -76.023027568599289

	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        -0.199413842175483    0.000e+00    0.000000    0.000000    0.000000
     1        -0.203808215403993    2.684e-02    0.004406    0.008637    0.008637
     2        -0.207637946837703    9.500e-03    0.005035    0.010016    0.010016
     3        -0.208131387806620    2.667e-03    0.005536    0.011507    0.011507
     4        -0.208136025850399    6.147e-04    0.005586    0.011801    0.011801
     5        -0.208149870829754    1.927e-04    0.005622    0.011981    0.011981
     6        -0.208146304580190    6.069e-05    0.005634    0.012047    0.012047
     7        -0.208145751974335    1.492e-05    0.005637    0.012065    0.012065
     8        -0.208145745160857    2.765e-06    0.005638    0.012067    0.012067
     9        -0.208145672801396    6.490e-07    0.005638    0.012068    0.012068
    10        -0.208145691449510    1.366e-07    0.005638    0.012068    0.012068
    11        -0.208145690239083    2.669e-08    0.005638    0.012068    0.012068

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0        -0.0103691905
	          3  11         0.0065377812
	          4  14        -0.0062597522
	          4  18         0.0052067257
	          4  16         0.0045642919
	          1   2        -0.0042579676
	          2   5        -0.0039237898
	          1   0         0.0029203575
	          1   7         0.0023811982
	          2   1        -0.0022751110

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518733340
	  4   4  14  14        -0.0377988626
	  2   2   2   2        -0.0286847431
	  4   4  15  15        -0.0286349150
	  3   4  11  16         0.0248027679
	  4   3  16  11         0.0248027679
	  4   4  16  16        -0.0246853630
	  2   3   2  11         0.0245077522
	  3   2  11   2         0.0245077522
	  3   4  11  14         0.0241772325

	SCF energy       (chkpt)   =  -76.023027568599261
	Reference energy (file100) =  -76.023027568599289
	MP2 correlation energy     =   -0.199413842175483
      * MP2 total energy           =  -76.222441410774778
	CCSD correlation energy    =   -0.208145690239083
      * CCSD total energy          =  -76.231173258838368

******************************************************************************
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user time   =       0.19 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:54 2008


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


	Nuclear Rep. energy (chkpt)   =    9.180540476269252
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.023027568599261
	Reference energy    (CC_INFO) =  -76.023027568599289
	CCSD energy         (CC_INFO) =   -0.208145690239083
	Total CCSD energy   (CC_INFO) =  -76.231173258838368

	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        -0.208182208276419    0.000e+00
	   1        -0.205707475798052    7.964e-03
	   2        -0.205287062297182    1.308e-03
	   3        -0.205204061173353    5.997e-04
	   4        -0.205197781362853    1.985e-04
	   5        -0.205201284973064    6.025e-05
	   6        -0.205201267986079    1.445e-05
	   7        -0.205201346865372    3.228e-06
	   8        -0.205201374725670    4.904e-07
	   9        -0.205201372764349    8.292e-08

	Largest LIA Amplitudes:
	          2   0        -0.0068931799
	          4  16         0.0047848499
	          4  18         0.0044981194
	          3  11         0.0038648872
	          2   5        -0.0034941979
	          4  14        -0.0031599576
	          1   2        -0.0031472687
	          1   3        -0.0024270282
	          1   7         0.0021870457
	          4  15         0.0020334423

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0515879449
	  4   4  14  14        -0.0369355335
	  2   2   2   2        -0.0283183852
	  4   4  15  15        -0.0279287892
	  3   4  11  16         0.0246171373
	  4   3  16  11         0.0246171373
	  4   4  16  16        -0.0244344414
	  2   3   2  11         0.0243565645
	  3   2  11   2         0.0243565645
	  3   4  11  14         0.0239200488

	Iterations converged.

	Overlap <L|e^T> =        0.94358184353
******************************************************************************
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system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.180540476269252
	SCF energy          (chkpt)   =  -76.023027568599261
	Reference energy    (file100) =  -76.023027568599289
	CCSD energy         (CC_INFO) =   -0.208145690239083
	Total CCSD energy   (CC_INFO) =  -76.231173258838368

	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        =    0.220220631664763
	IJKL energy                =    0.041540094261997
	IJKA energy                =   -0.001377669332314
	IJAB energy                =   -0.410578123195760
	IBJA energy                =   -0.100002202460231
	CIAB energy                =   -0.000143182285901
	ABCD energy                =    0.042194760868049
	Total two-electron energy  =   -0.428366322144160
	CCSD correlation energy    =   -0.208145690479397
	Total CCSD energy          =  -76.231173259078687

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.804995826533741
	Kinetic energy (corr)  =    0.146928953134366
	Kinetic energy (total) =   75.951924779668104
	-V/T (ref)             =    2.002876218640846
	-V/T (corr)            =    2.416641756432683
	-V/T (total)           =    2.003676647826639

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246512606459052
	IJKL energy                =   -0.665374309732957
	IJKA energy                =   -0.047776981267434
	IJAB energy                =   -0.410578123195760
	IBJA energy                =    0.627019538675563
	CIAB energy                =   -0.000143182285901
	ABCD energy                =    0.042194760868049
	Total two-electron energy  =   -0.454658296938440
	CCSD correlation energy    =   -0.208145690479388
	Total CCSD energy          =  -76.231173259078673

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246512606459052
	IJKL energy                =   -0.665374309732957
	IJKA energy                =   -0.047776981267434
	IJAB energy                =   -0.379697393957778
	IBJA energy                =    0.596138809437581
	CIAB energy                =   -0.000143182285901
	ABCD energy                =    0.042194760868049
	Total two-electron energy  =   -0.454658296938440
	CCSD correlation energy    =   -0.208145690479388
	Total CCSD energy          =  -76.231173259078673
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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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** SCF 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        1.99515192
     1      2          0        0.89890897
     1      3          0        0.90227729
     1      4          1        1.12572639
     1      5          1        0.80535541
     1      6          1        0.93233884
     1      7          1        0.83956809
     1      8          1        0.44806061
     1      9          1        0.64117753
     1     10          2        0.00258542
     1     11          2        0.00494519
     1     12          2        0.00691967
     1     13          2        0.00853707
     1     14          2        0.01847475
     1     15          2        0.00146702
     2     16          0        0.49535224
     2     17          0        0.14685173
     2     18          1        0.01168192
     2     19          1        0.01659443
     2     20          1        0.01377260
     3     21          0        0.49535224
     3     22          0        0.14685173
     3     23          1        0.01168192
     3     24          1        0.01659443
     3     25          1        0.01377260


 -Atomic bond populations :

           1           2           3

    1   7.1230407   0.2885322   0.2885322
    2   0.2885322   0.3529522  -0.0262859
    3   0.2885322  -0.0262859   0.3529522


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.631494        -0.631494
       2            0.684253        +0.315747
       3            0.684253        +0.315747


 --------------------------------------------------------------
                *** 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  =  -9.61188901e-46 C*m  =  -0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -1.06078612e-44 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.09663 D  =   6.99360820e-30 C*m  =   0.82487768 a.u.
    |mu|   =   2.09663 D  =   6.99360820e-30 C*m  =   0.82487768 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         -0.1249058920
    2      1           -0.0000000000          1.4274223750          0.9911735740
    3      1           -0.0000000000         -1.4274223750          0.9911735740


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29931234     0.00000000    0.00000000   -0.12574060
       2       -1.01295652    -0.00000000    0.01819258    0.00677957
       3       -1.01295652    -0.00000000   -0.01819258    0.00677957


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.79671636        -1218.12557555        -1216.83618810
       2             -1.43250472           -1.96352462           -1.77084869
       3             -1.43250472           -1.96352462           -1.77084869

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.61009894
       3             -0.00000000            0.00000000           -1.61009894


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.78944364           -1.53941555           -0.25002809
       2              0.28978796           -0.24123194           -0.04855601
       3              0.28978796           -0.24123194           -0.04855601

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.61009894
       3             -0.00000000            0.00000000           -1.61009894


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43855159
       2              0.41116709
       3              0.41116709


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

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

    Mass-velocity (p^4) term     :   -0.245442623182297
    One-electron Darwin term     :   0.194423395741620
    Total one-electron MVD terms :   -0.051019227440677

******************************************************************************
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******************************************************************************
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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    =         9.1805404763
	Total SCF Energy            =       -76.0230275686

	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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******************************************************************************
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** SCF 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     0.001481975797
       2        0.000000000000    -0.001485144443    -0.000740987898
       3        0.000000000000     0.001485144443    -0.000740987898

******************************************************************************
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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: --grad_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1249058920
  1.0     1.00782503  -0.0000000000   1.4274223750   0.9911735740
  1.0     1.00782503  -0.0000000000  -1.4274223750   0.9911735740
                       0.0000000000   0.0000000000   0.0014819758
                       0.0000000000  -0.0014851444  -0.0007409879
                       0.0000000000   0.0014851444  -0.0007409879

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95884348)
    (2 1 3) (0.95884348)
Bends
    (3 2 1 3) (103.95739661)
Saving gradient and energy.
Deleting CC binary files

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

 ** Geometry for displacement 4 sent to chkpt. **

           1           2           3

    1   0.0000000  -0.0000000  -0.1249059
    2  -0.0000000   1.4344659   0.9911736
    3  -0.0000000  -1.4344659   0.9911736

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

******************************************************************************
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.434465938431     0.991173574002
        HYDROGEN     -0.000000000000    -1.434465938431     0.991173574002


  -Rotational constants (cm-1) :
    A =   26.99817  B =   14.51438  C =    9.43960
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.434465938431     0.991173574002
        HYDROGEN     -0.000000000000    -1.434465938431     0.991173574002


  -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    -0.124905891999
        HYDROGEN     -0.000000000000     1.434465938431     0.991173574002


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.434465938431     0.991173574002
        HYDROGEN     -0.000000000000    -1.434465938431     0.991173574002


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.066097356312
        HYDROGEN     -0.000000000000     0.759086739083     0.524506505172
        HYDROGEN     -0.000000000000    -0.759086739083     0.524506505172


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000000000000    -0.124905891999
        HYDROGEN     -0.000000000000     1.434465938431     0.991173574002
        HYDROGEN     -0.000000000000    -1.434465938431     0.991173574002


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

    Nuclear Repulsion Energy (a.u.) =       9.151836829961

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9617825   0.0000000
    3   0.9617825   1.5181735   0.0000000

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


******************************************************************************
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Wed Mar 12 18:26:56 2008

user time   =       0.03 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 18:26:56 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** SCF 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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             ------------------------------------------

                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** SCF H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 12
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1518368299613

  using old vector from file30 as initial guess
  energy from old vector:   -76.02302757

  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 2.204785e-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       -76.0228365297    8.517467e+01    0.000000e+00    0.000000e+00
    2       -76.0228418450    5.315333e-06    4.317050e-05    9.097523e-04
    3       -76.0228422093    3.642336e-07    1.149700e-05    3.751971e-04
    4       -76.0228422893    8.003218e-08    4.853285e-06    1.274912e-04
    5       -76.0228422945    5.210296e-09    1.723986e-06    3.230431e-05
    6       -76.0228422950    4.814353e-10    6.954498e-07    8.299747e-06
    7       -76.0228422950    1.460876e-11    1.180672e-07    1.369594e-06
    8       -76.0228422950    1.989520e-13    1.169751e-08    1.698810e-07
    9       -76.0228422950    2.842171e-14    3.036321e-09    4.199454e-08
   10       -76.0228422950   -1.421085e-14    4.087837e-10    4.102368e-09
   11       -76.0228422950    8.526513e-14    2.976899e-11    1.083905e-09
   12       -76.0228422950   -5.684342e-14    1.343333e-11    3.391470e-10
   13       -76.0228422950    4.263256e-14    2.602922e-12    6.392068e-11
   14       -76.0228422950   -4.263256e-14    3.259333e-13    5.790804e-12

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561588     2A1     -1.338220     1B2     -0.700473  
   3A1     -0.568501     1B1     -0.496944  


  Unoccupied orbitals
   4A1      0.211098     2B2      0.303527     3B2      1.001170  
   5A1      1.083781     6A1      1.132185     2B1      1.168880  
   4B2      1.294688     7A1      1.414736     1A2      1.803753  
   8A1      1.815342     3B1      1.924158     9A1      2.564909  
   5B2      2.573077     6B2      2.797737     2A2      2.972980  
   4B1      2.986885    10A1      3.368401    11A1      3.699939  
   7B2      3.920761    12A1      4.104442  


      * SCF total energy   =     -76.022842295017
        kinetic energy     =      75.793147514364
        nuc. attr. energy  =    -198.811056530056
        elec. rep. energy  =      46.995066720675
        potential energy   =    -151.815989809381
        virial theorem     =       1.996978608354
        wavefunction norm  =       1.000000000000
******************************************************************************
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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 =	Yes
	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) =      9.15183682996130
	SCF energy          (chkpt) =    -76.02284229501713

	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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system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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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) =      9.15183682996130
	SCF energy          (chkpt) =    -76.02284229501713

	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          =   -123.01790901569218
	Two-electron (AA) energy     =     14.44283530215134
	Two-electron (BB) energy     =     14.44283530215134
	Two-electron (AB) energy     =     23.40039458856240
	Two-electron energy          =     37.84322989071374
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02284229501716
******************************************************************************
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user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.151836829961303
	SCF energy          (chkpt)   =  -76.022842295017128
	Reference energy    (file100) =  -76.022842295017156

	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        -0.199600282291622    0.000e+00    0.000000    0.000000    0.000000
     1        -0.203963830941523    2.695e-02    0.004425    0.008694    0.008694
     2        -0.207817876270902    9.569e-03    0.005061    0.010100    0.010100
     3        -0.208316560313373    2.695e-03    0.005570    0.011617    0.011617
     4        -0.208321252738497    6.237e-04    0.005622    0.011920    0.011920
     5        -0.208335309251085    1.970e-04    0.005658    0.012105    0.012105
     6        -0.208331616816908    6.207e-05    0.005671    0.012173    0.012173
     7        -0.208331058984504    1.516e-05    0.005675    0.012191    0.012191
     8        -0.208331049084431    2.814e-06    0.005675    0.012193    0.012193
     9        -0.208330975405286    6.639e-07    0.005675    0.012194    0.012194
    10        -0.208330994467141    1.402e-07    0.005675    0.012194    0.012194
    11        -0.208330993198699    2.743e-08    0.005675    0.012194    0.012194

	Iterations converged.


	Largest TIA Amplitudes:
	          2   0        -0.0104955134
	          3  11         0.0065554152
	          4  14        -0.0062355341
	          4  18         0.0052381590
	          4  16         0.0046358725
	          1   2        -0.0043306739
	          2   5        -0.0039558527
	          1   0         0.0029050489
	          1   7         0.0023754341
	          2   1        -0.0022375393

	Largest TIjAb Amplitudes:
	  3   3  11  11        -0.0518850738
	  4   4  14  14        -0.0380732169
	  2   2   2   2        -0.0300788939
	  4   4  15  15        -0.0286739447
	  2   3   2  11         0.0253360328
	  3   2  11   2         0.0253360328
	  3   4  11  16         0.0247739820
	  4   3  16  11         0.0247739820
	  4   4  16  16        -0.0246123115
	  3   4  11  14         0.0242340579

	SCF energy       (chkpt)   =  -76.022842295017128
	Reference energy (file100) =  -76.022842295017156
	MP2 correlation energy     =   -0.199600282291622
      * MP2 total energy           =  -76.222442577308783
	CCSD correlation energy    =   -0.208330993198699
      * CCSD total energy          =  -76.231173288215857

******************************************************************************
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user time   =       0.19 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.151836829961303
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022842295017128
	Reference energy    (CC_INFO) =  -76.022842295017156
	CCSD energy         (CC_INFO) =   -0.208330993198699
	Total CCSD energy   (CC_INFO) =  -76.231173288215857

	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        -0.208367563769213    0.000e+00
	   1        -0.205880515212988    7.968e-03
	   2        -0.205458618200940    1.315e-03
	   3        -0.205375010980657    6.040e-04
	   4        -0.205368616767483    2.006e-04
	   5        -0.205372165180556    6.099e-05
	   6        -0.205372144934636    1.462e-05
	   7        -0.205372226174561    3.272e-06
	   8        -0.205372254512667    4.967e-07
	   9        -0.205372252556920    8.431e-08

	Largest LIA Amplitudes:
	          2   0        -0.0069943717
	          4  16         0.0048423851
	          4  18         0.0045267533
	          3  11         0.0038851083
	          2   5        -0.0035202485
	          1   2        -0.0032091215
	          4  14        -0.0031407341
	          1   3        -0.0024474978
	          1   7         0.0021816561
	          4  15         0.0020295734

	Largest LIjAb Amplitudes:
	  3   3  11  11        -0.0516039228
	  4   4  14  14        -0.0372018206
	  2   2   2   2        -0.0297012902
	  4   4  15  15        -0.0279659672
	  2   3   2  11         0.0251820322
	  3   2  11   2         0.0251820322
	  3   4  11  16         0.0245879295
	  4   3  16  11         0.0245879295
	  4   4  16  16        -0.0243602357
	  3   4  11  14         0.0239766133

	Iterations converged.

	Overlap <L|e^T> =        0.94338450283
******************************************************************************
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system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.151836829961303
	SCF energy          (chkpt)   =  -76.022842295017128
	Reference energy    (file100) =  -76.022842295017156
	CCSD energy         (CC_INFO) =   -0.208330993198699
	Total CCSD energy   (CC_INFO) =  -76.231173288215857

	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        =    0.220441087101270
	IJKL energy                =    0.041646726801657
	IJKA energy                =   -0.001381176660091
	IJAB energy                =   -0.410920567129842
	IBJA energy                =   -0.100285558960543
	CIAB energy                =   -0.000155938285931
	ABCD energy                =    0.042324433691079
	Total two-electron energy  =   -0.428772080543670
	CCSD correlation energy    =   -0.208330993442401
	Total CCSD energy          =  -76.231173288459559

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.793147514363866
	Kinetic energy (corr)  =    0.147946265497078
	Kinetic energy (total) =   75.941093779860950
	-V/T (ref)             =    2.003030548119271
	-V/T (corr)            =    2.408153105444984
	-V/T (total)           =    2.003819796291001

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246414814379521
	IJKL energy                =   -0.667090537532475
	IJKA energy                =   -0.047699066963986
	IJAB energy                =   -0.410920567129842
	IBJA energy                =    0.628795868399233
	CIAB energy                =   -0.000155938285931
	ABCD energy                =    0.042324433691079
	Total two-electron energy  =   -0.454745807821921
	CCSD correlation energy    =   -0.208330993442401
	Total CCSD energy          =  -76.231173288459559

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246414814379521
	IJKL energy                =   -0.667090537532475
	IJKA energy                =   -0.047699066963986
	IJAB energy                =   -0.379992690569486
	IBJA energy                =    0.597867991838877
	CIAB energy                =   -0.000155938285931
	ABCD energy                =    0.042324433691079
	Total two-electron energy  =   -0.454745807821922
	CCSD correlation energy    =   -0.208330993442402
	Total CCSD energy          =  -76.231173288459559
******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.10 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:26:57 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** SCF 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        1.99515326
     1      2          0        0.89918875
     1      3          0        0.90342073
     1      4          1        1.12579638
     1      5          1        0.80378330
     1      6          1        0.93165281
     1      7          1        0.83973534
     1      8          1        0.44872436
     1      9          1        0.64223465
     1     10          2        0.00252845
     1     11          2        0.00494580
     1     12          2        0.00689417
     1     13          2        0.00866520
     1     14          2        0.01838897
     1     15          2        0.00151691
     2     16          0        0.49370872
     2     17          0        0.14823272
     2     18          1        0.01156905
     2     19          1        0.01653004
     2     20          1        0.01364492
     3     21          0        0.49370872
     3     22          0        0.14823272
     3     23          1        0.01156905
     3     24          1        0.01653004
     3     25          1        0.01364492


 -Atomic bond populations :

           1           2           3

    1   7.1253441   0.2874443   0.2874443
    2   0.2874443   0.3529071  -0.0259540
    3   0.2874443  -0.0259540   0.3529071


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.632629        -0.632629
       2            0.683685        +0.316315
       3            0.683685        +0.316315


 --------------------------------------------------------------
                *** 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  =  -9.63745299e-46 C*m  =  -0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -4.67701887e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.09356 D  =   6.98335949e-30 C*m  =   0.82366887 a.u.
    |mu|   =   2.09356 D  =   6.98335949e-30 C*m  =   0.82366887 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         -0.1249058920
    2      1           -0.0000000000          1.4344659384          0.9911735740
    3      1           -0.0000000000         -1.4344659384          0.9911735740


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29895412     0.00000000   -0.00000000   -0.12531894
       2       -1.01265039    -0.00000000    0.01520467    0.00519453
       3       -1.01265039    -0.00000000   -0.01520467    0.00519453


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.79430864        -1218.13526645        -1216.83661160
       2             -1.42881423           -1.95084237           -1.75963187
       3             -1.42881423           -1.95084237           -1.75963187

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.59733544
       3             -0.00000000            0.00000000           -1.59733544


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.79442025           -1.54653755           -0.24788271
       2              0.28428193           -0.23774621           -0.04653572
       3              0.28428193           -0.23774621           -0.04653572

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.59733544
       3             -0.00000000            0.00000000           -1.59733544


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43916487
       2              0.40897158
       3              0.40897158


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

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

    Mass-velocity (p^4) term     :   -0.245441163230758
    One-electron Darwin term     :   0.194423438837457
    Total one-electron MVD terms :   -0.051017724393301

******************************************************************************
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******************************************************************************
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Wed Mar 12 18:26:58 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    =         9.1518368300
	Total SCF Energy            =       -76.0228422950

	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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user time   =       0.05 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:58 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** SCF 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    -0.001459938074
       2        0.000000000000     0.001472618298     0.000729969037
       3        0.000000000000    -0.001472618298     0.000729969037

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:58 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: --grad_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1249058920
  1.0     1.00782503  -0.0000000000   1.4344659384   0.9911735740
  1.0     1.00782503  -0.0000000000  -1.4344659384   0.9911735740
                       0.0000000000   0.0000000000  -0.0014599381
                       0.0000000000   0.0014726183   0.0007299690
                       0.0000000000  -0.0014726183   0.0007299690

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96178251)
    (2 1 3) (0.96178251)
Bends
    (3 2 1 3) (104.23093503)
Saving gradient and energy.
Deleting CC binary files

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep B2 .

 ** Geometry for displacement 5 sent to chkpt. **

           1           2           3

    1   0.0000000  -0.0003370  -0.1249059
    2  -0.0000000   1.4336184   0.9932593
    3  -0.0000000  -1.4282700   0.9890878

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

******************************************************************************
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000336997372    -0.124905891999
        HYDROGEN     -0.000000000000     1.433618353127     0.993259340734
        HYDROGEN     -0.000000000000    -1.428269960278     0.989087807270


  -Rotational constants (cm-1) :
    A =   26.99898  B =   14.58559  C =    9.46976
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000336997372    -0.124905891999
        HYDROGEN     -0.000000000000     1.433618353127     0.993259340734
        HYDROGEN     -0.000000000000    -1.428269960278     0.989087807270


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


  -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 on unique center 3:
      ( (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   = 25
    Number of AO           = 25
    Number of SO           = 25

    Irrep    Number of SO
    -----    ------------
      1           19
      2            6


  -Unique atoms in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN     -0.000336997372    -0.124905891999     0.000000000000
        HYDROGEN      1.433618353127     0.993259340734    -0.000000000000
        HYDROGEN     -1.428269960278     0.989087807270    -0.000000000000


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN     -0.000336997372    -0.124905891999     0.000000000000
        HYDROGEN      1.433618353127     0.993259340734    -0.000000000000
        HYDROGEN     -1.428269960278     0.989087807270    -0.000000000000


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN     -0.000178331342    -0.066097356312     0.000000000000
        HYDROGEN      0.758638216224     0.525610245473    -0.000000000000
        HYDROGEN     -0.755807968409     0.523402764871    -0.000000000000


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.000336997372    -0.124905891999
        HYDROGEN     -0.000000000000     1.433618353127     0.993259340734
        HYDROGEN     -0.000000000000    -1.428269960278     0.989087807270


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

    Nuclear Repulsion Energy (a.u.) =       9.166207549312

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9622476   0.0000000
    3   0.9583770   1.5144478   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
Wed Mar 12 18:26:59 2008

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
Wed Mar 12 18:26:59 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** SCF 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        = Cs 
    Number of irreps                 = 2

    Wrote 26107 two-electron integrals to IWL file 33

******************************************************************************
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Wed Mar 12 18:26:59 2008

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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:59 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** SCF H2O
  wfn          = CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 12
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1662075493124
  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 357936 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.199298e-02


  Reading Occupations from checkpoint file.

  Symmetry block:   Ap    App  
  DOCC:              4     1   
  SOCC:              0     0   

  reading integrals in the IWL format from files 33,35,36,37
  wrote 20263 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -68.2758042887    7.744201e+01    0.000000e+00    0.000000e+00
    2       -71.3469412727    3.071137e+00    8.384818e-02    1.189213e+00
    3       -75.8663228264    4.519382e+00    7.966949e-02    8.568932e-01
    4       -76.0127530411    1.464302e-01    2.054411e-03    2.059895e-01
    5       -76.0227368640    9.983823e-03    7.435139e-04    4.786861e-02
    6       -76.0229097893    1.729253e-04    8.923934e-05    1.114021e-02
    7       -76.0229321367    2.234744e-05    4.424931e-05    3.875038e-03
    8       -76.0229325895    4.527818e-07    7.047760e-06    2.777247e-04
    9       -76.0229326077    1.818233e-08    2.132408e-06    6.184981e-05
   10       -76.0229326087    1.069978e-09    5.884296e-07    1.116136e-05
   11       -76.0229326088    2.415845e-11    7.117964e-08    1.766042e-06
   12       -76.0229326088    2.330580e-12    3.003823e-08    5.027064e-07
   13       -76.0229326088   -5.684342e-14    1.527770e-09    3.864664e-08
   14       -76.0229326088    7.105427e-14    3.632535e-10    1.056081e-08
   15       -76.0229326088    0.000000e+00    5.868991e-11    4.462115e-09
   16       -76.0229326088   -2.842171e-14    8.391041e-12    2.872164e-10
   17       -76.0229326088    2.842171e-14    2.729822e-12    8.564458e-11
   18       -76.0229326088    2.842171e-14    4.761606e-13    1.114969e-11

Orbital energies (a.u.):

  Doubly occupied orbitals
   1Ap    -20.561404     2Ap     -1.339095     3Ap     -0.701006  
   4Ap     -0.569045     1App    -0.497103  


  Unoccupied orbitals
   5Ap      0.211390     6Ap      0.303907     7Ap      1.001292  
   8Ap      1.085356     9Ap      1.132408     2App     1.168817  
  10Ap      1.294712    11Ap      1.415501     3App     1.804237  
  12Ap      1.814306     4App     1.923774    13Ap      2.566965  
  14Ap      2.575759    15Ap      2.800742     5App     2.973515  
   6App     2.990027    16Ap      3.371013    17Ap      3.703073  
  18Ap      3.923614    19Ap      4.104844  


      * SCF total energy   =     -76.022932608758
        kinetic energy     =      75.799084415228
        nuc. attr. energy  =    -198.842057078995
        elec. rep. energy  =      47.020040055009
        potential energy   =    -151.822017023986
        virial theorem     =       1.997055517515
        wavefunction norm  =       1.000000000000
******************************************************************************
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Wed Mar 12 18:26:59 2008

user time   =       0.02 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:26:59 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 =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 2
	Number of SOs        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 Ap 	   19	    0	    4	    0	    15	    0
	 App	   6	    0	    1	    0	    5	    0

	Nuclear Rep. energy (chkpt) =      9.16620754931240
	SCF energy          (chkpt) =    -76.02293260875803

	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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system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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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     = 2
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 Ap 	   19	    0	    4	    0	    15	    0
	 App	   6	    0	    1	    0	    5	    0

	Nuclear Rep. energy (chkpt) =      9.16620754931240
	SCF energy          (chkpt) =    -76.02293260875803

	Size of irrep 0 of <ab|cd> integrals:      0.062 (MW) /      0.500 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.022 (MW) /      0.180 (MB)
	Total:                                     0.085 (MW) /      0.680 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.016 (MW) /      0.130 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.005 (MW) /      0.042 (MB)
	Total:                                     0.021 (MW) /      0.172 (MB)

	Size of irrep 0 of tijab amplitudes:       0.004 (MW) /      0.034 (MB)
	Size of irrep 1 of tijab amplitudes:       0.001 (MW) /      0.010 (MB)
	Total:                                     0.005 (MW) /      0.044 (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          =   -123.04297266376734
	Two-electron (AA) energy     =     14.44734516632493
	Two-electron (BB) energy     =     14.44734516632493
	Two-electron (AB) energy     =     23.40648733937205
	Two-electron energy          =     37.85383250569699
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02293260875797
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    9.166207549312396
	SCF energy          (chkpt)   =  -76.022932608758026
	Reference energy    (file100) =  -76.022932608757969

	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        -0.199506877658487    0.000e+00    0.000000    0.000000    0.000000
     1        -0.203885909788150    2.690e-02    0.004416    0.008666    0.008666
     2        -0.207727813766740    9.535e-03    0.005048    0.010059    0.010059
     3        -0.208223868103534    2.681e-03    0.005553    0.011563    0.011563
     4        -0.208228532429103    6.192e-04    0.005604    0.011861    0.011861
     5        -0.208242482375390    1.948e-04    0.005640    0.012043    0.012043
     6        -0.208238853247396    6.138e-05    0.005653    0.012110    0.012110
     7        -0.208238298034005    1.504e-05    0.005656    0.012128    0.012128
     8        -0.208238289715884    2.789e-06    0.005657    0.012130    0.012130
     9        -0.208238216700008    6.565e-07    0.005657    0.012131    0.012131
    10        -0.208238235557171    1.384e-07    0.005657    0.012131    0.012131
    11        -0.208238234318147    2.707e-08    0.005657    0.012131    0.012131

	Iterations converged.


	Largest TIA Amplitudes:
	          3   0        -0.0104320355
	          4  15        -0.0065466225
	          2   1        -0.0062476841
	          2  10        -0.0052217821
	          2   5         0.0046000141
	          1   4        -0.0042956291
	          3   8         0.0039332107
	          1   0         0.0029124829
	          1  12         0.0023777967
	          3   3        -0.0022547617

	Largest TIjAb Amplitudes:
	  4   4  15  15        -0.0518791463
	  2   2   1   1        -0.0379330312
	  3   3   4   4        -0.0294010389
	  2   2   2   2        -0.0286506544
	  3   4   4  15        -0.0249368043
	  4   3  15   4        -0.0249368043
	  2   4   5  15        -0.0247874913
	  4   2  15   5        -0.0247874913
	  2   2   5   5        -0.0246477637
	  2   4   1  15        -0.0242046445

	SCF energy       (chkpt)   =  -76.022932608758026
	Reference energy (file100) =  -76.022932608757969
	MP2 correlation energy     =   -0.199506877658487
      * MP2 total energy           =  -76.222439486416462
	CCSD correlation energy    =   -0.208238234318147
      * CCSD total energy          =  -76.231170843076114

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

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


	Nuclear Rep. energy (chkpt)   =    9.166207549312396
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -76.022932608758026
	Reference energy    (CC_INFO) =  -76.022932608757969
	CCSD energy         (CC_INFO) =   -0.208238234318147
	Total CCSD energy   (CC_INFO) =  -76.231170843076114

	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: Ap 
	Symmetry of left-hand eigenvector: Ap 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.208274778239002    0.000e+00
	   1        -0.205793876402479    7.966e-03
	   2        -0.205372720556371    1.312e-03
	   3        -0.205289415713763    6.019e-04
	   4        -0.205283078568814    1.995e-04
	   5        -0.205286604584521    6.062e-05
	   6        -0.205286585959723    1.453e-05
	   7        -0.205286666022787    3.250e-06
	   8        -0.205286694123774    4.937e-07
	   9        -0.205286692163781    8.376e-08

	Largest LIA Amplitudes:
	          3   0        -0.0069434404
	          2   5         0.0048134895
	          2  10        -0.0045118561
	          4  15        -0.0038750187
	          3   8         0.0035013892
	          1   4        -0.0031793217
	          2   1        -0.0031504542
	          1   6         0.0024371970
	          1  12         0.0021838898
	          2   2         0.0020308720

	Largest LIjAb Amplitudes:
	  4   4  15  15        -0.0515958777
	  2   2   1   1        -0.0370657369
	  3   3   4   4        -0.0290288856
	  2   2   2   2        -0.0279436338
	  3   4   4  15        -0.0247841398
	  4   3  15   4        -0.0247841398
	  2   4   5  15        -0.0246016533
	  4   2  15   5        -0.0246016533
	  2   2   5   5        -0.0243962662
	  2   4   1  15        -0.0239473449

	Iterations converged.

	Overlap <L|e^T> =        0.94348314724
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    9.166207549312396
	SCF energy          (chkpt)   =  -76.022932608758026
	Reference energy    (file100) =  -76.022932608757969
	CCSD energy         (CC_INFO) =   -0.208238234318147
	Total CCSD energy   (CC_INFO) =  -76.231170843076114

	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     0Ap     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.220330827276914
	IJKL energy                =    0.041593430033489
	IJKA energy                =   -0.001379415064016
	IJAB energy                =   -0.410749104681191
	IBJA energy                =   -0.100143997524620
	CIAB energy                =   -0.000149578947692
	ABCD energy                =    0.042259604346787
	Total two-electron energy  =   -0.428569061837242
	CCSD correlation energy    =   -0.208238234560328
	Total CCSD energy          =  -76.231170843318296

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.799084415227568
	Kinetic energy (corr)  =    0.147437017095621
	Kinetic energy (total) =   75.946521432323195
	-V/T (ref)             =    2.002953178066165
	-V/T (corr)            =    2.412387732879134
	-V/T (total)           =    2.003748024338502

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.246463413751647
	IJKL energy                =   -0.666232857168191
	IJKA energy                =   -0.047737714683364
	IJAB energy                =   -0.410749104681191
	IBJA energy                =    0.627908002821677
	CIAB energy                =   -0.000149578947692
	ABCD energy                =    0.042259604346787
	Total two-electron energy  =   -0.454701648311974
	CCSD correlation energy    =   -0.208238234560327
	Total CCSD energy          =  -76.231170843318296

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.246463413751647
	IJKL energy                =   -0.666232857168191
	IJKA energy                =   -0.047737714683364
	IJAB energy                =   -0.379844917736030
	IBJA energy                =    0.597003815876518
	CIAB energy                =   -0.000149578947692
	ABCD energy                =    0.042259604346788
	Total two-electron energy  =   -0.454701648311971
	CCSD correlation energy    =   -0.208238234560324
	Total CCSD energy          =  -76.231170843318296
******************************************************************************
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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** SCF H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      2
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     25
    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        1.99515259
     1      2          0        0.89904810
     1      3          0        0.90284798
     1      4          1        0.80456970
     1      5          1        0.93199762
     1      6          1        1.12576161
     1      7          1        0.44839033
     1      8          1        0.64170753
     1      9          1        0.83965135
     1     10          2        0.00860095
     1     11          2        0.01843187
     1     12          2        0.00494551
     1     13          2        0.00149200
     1     14          2        0.00690689
     1     15          2        0.00255683
     2     16          0        0.49353541
     2     17          0        0.14862790
     2     18          1        0.01652307
     2     19          1        0.01364261
     2     20          1        0.01155071
     3     21          0        0.49552718
     3     22          0        0.14645576
     3     23          1        0.01660126
     3     24          1        0.01377485
     3     25          1        0.01170041


 -Atomic bond populations :

           1           2           3

    1   7.1241906   0.2875486   0.2884299
    2   0.2875486   0.3530689  -0.0261196
    3   0.2884299  -0.0261196   0.3527894


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.632061        -0.632061
       2            0.683880        +0.316120
       3            0.684059        +0.315941


 --------------------------------------------------------------
                *** 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)  =   0.00199 D  =   6.63992315e-33 C*m  =   0.00078316 a.u.
    mu(Y)  =   2.09510 D  =   6.98848821e-30 C*m  =   0.82427379 a.u.
    mu(Z)  =  -0.00000 D  =  -9.60902671e-46 C*m  =  -0.00000000 a.u.
    |mu|   =   2.09510 D  =   6.98849137e-30 C*m  =   0.82427416 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           -0.0003369974         -0.1249058920          0.0000000000
    2      1            1.4336183531          0.9932593407         -0.0000000000
    3      1           -1.4282699603          0.9890878073         -0.0000000000


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29913369     0.00043567   -0.12553008    0.00000000
       2       -1.01256470     0.01502539    0.00465554   -0.00000000
       3       -1.01304113    -0.01838192    0.00732599   -0.00000000


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1218.13044344        -1216.83640112        -1214.79552878
       2             -1.94863312           -1.75886167           -1.42859678
       3             -1.96578660           -1.77162838           -1.43272112

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1             -0.00562273            0.00000000           -0.00000000
       2             -0.33901412            0.00000000            0.00000000
       3              0.34858200           -0.00000000           -0.00000000


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1             -1.54298566           -0.24894334            1.79192900
       2             -0.23660260           -0.04683114            0.28343374
       3             -0.24240790           -0.04824969            0.29065758

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1             -0.00562273            0.00000000           -0.00000000
       2             -0.33901412            0.00000000            0.00000000
       3              0.34858200           -0.00000000           -0.00000000


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.43886141
       2              0.40871718
       3              0.41142636


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

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

    Mass-velocity (p^4) term     :   -0.245441900114654
    One-electron Darwin term     :   0.194423419826308
    Total one-electron MVD terms :   -0.051018480288346

******************************************************************************
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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 = 2
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 Ap 	   19	   19	    0	    4	    0	    15	    0
	 App	   6	   6	    0	    1	    0	    5	    0

	Nuclear Repulsion Energy    =         9.1662075493
	Total SCF Energy            =       -76.0229326088

	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** SCF 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        = Cs 
    Number of irreps                 = 2
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000389   (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    -0.003294012978     0.000017978745
       2        0.000000000000     0.001636170767     0.001275613096
       3        0.000000000000     0.001657842211    -0.001293591841

******************************************************************************
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******* OPTKING: --grad_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462  -0.0003369974  -0.1249058920   0.0000000000
  1.0     1.00782503   1.4336183531   0.9932593407  -0.0000000000
  1.0     1.00782503  -1.4282699603   0.9890878073  -0.0000000000
                      -0.0032940130   0.0000179787   0.0000000000
                       0.0016361708   0.0012756131   0.0000000000
                       0.0016578422  -0.0012935918   0.0000000000

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96224760)
    (2 1 3) (0.95837704)
Bends
    (3 2 1 3) (104.09434874)
Saving gradient and energy.
Deleting CC binary files
Last displacement done, resetting checkpoint prefix.

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


******* OPTKING: --freq_grad_cart 

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1249058920
  1.0     1.00782503  -0.0000000000   1.4309441567   0.9911735740
  1.0     1.00782503  -0.0000000000  -1.4309441567   0.9911735740

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96031231)
    (2 1 3) (0.96031231)
Bends
    (3 2 1 3) (104.09437511)

 ** Calculating frequencies from gradients. **

 total nsalc: 3, total ndisp: 5
nsalc per irrep: 2 0 0 1 
ndisp per irrep: 4 0 0 1 

	Operation that takes plus displacement 5 to minus is C2.

 ** Using 3-point formula.
Force constants for irrep A1  in symmetry-adapted cartesian coordinates

           1           2

    1   0.2668345  -0.2198814
    2  -0.2198847   0.4166638

	Normal coordinates for irrep A1 

           1           2

    1   0.0000000  -0.0000000
    2  -0.0000000  -0.0000000
    3  -0.2720354   0.1947071
    4  -0.0000000   0.0000000
    5  -0.4115545  -0.5750012
    6   0.5418683  -0.3878379
    7  -0.0000000   0.0000000
    8   0.4115545   0.5750012
    9   0.5418683  -0.3878379

        0.1094546   0.5740437

 ** Using 3-point formula.
Force constants for irrep B2  in symmetry-adapted cartesian coordinates

           1

    1   0.6111069

	Normal coordinates for irrep B2 

           1

    1   0.0000000
    2   0.2695551
    3   0.0000000
    4   0.0000000
    5  -0.5369278
    6  -0.4187823
    7  -0.0000000
    8  -0.5369278
    9   0.4187823

        0.6111069

	 Harmonic Vibrational Frequencies in cm^(-1)
	--------------------------------------------
	   B2    4018.488
	   A1    3894.723
	   A1    1700.674
	----------------------------

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


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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:02 2008

Total PSI3 wall time         19 seconds =       0.32 minutes
******************************************************************************