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******************************************************************************
PSI3 started on orion.local at Fri Jun 20 16:19:31 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 UHF CCSD_T optimization via analytic gradients.

The following programs will be executed:

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

******************************************************************************
INPUT tstart called on orion.local
Fri Jun 20 16:19:31 2008

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

  LABEL       =	3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  SHOWNORM    =	0
  PUREAM      =	0
  PRINT_LVL   =	1

  Parsed basis sets from /Users/crawdad/workspace/psi3/trunk/lib/pbasis.dat
Coordinates after reading z-matrices

           1           2           3

    1   0.0000000   0.0000000   0.0000000
    2   0.0000000   0.0000000   2.0786986
    3   1.9654481   0.0000000  -0.6767581

  -Geometry before Center-of-Mass shift (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    C         0.000000000000     0.000000000000     0.000000000000
    H         0.000000000000     0.000000000000     2.078698587437
    H         1.965448127494     0.000000000000    -0.676758062785


  -Rotational constants (cm-1) :
    A =   23.93977  B =   10.42855  C =    7.26416
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    C        -0.000000000000    -0.173599091671    -0.000000000000
    H         1.692300778018     1.033507322086     0.000000000000
    H        -1.692300778018     1.033507322086     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 (  6665.00000000     0.00069200)
           (  1000.00000000     0.00532900)
           (   228.00000000     0.02707700)
           (    64.71000000     0.10171800)
           (    21.06000000     0.27474000)
           (     7.49500000     0.44856400)
           (     2.79700000     0.28507400)
           (     0.52150000     0.01520400)
           (     0.15960000    -0.00319100) )
        (S (  6665.00000000    -0.00014600)
           (  1000.00000000    -0.00115400)
           (   228.00000000    -0.00572500)
           (    64.71000000    -0.02331200)
           (    21.06000000    -0.06395500)
           (     7.49500000    -0.14998100)
           (     2.79700000    -0.12726200)
           (     0.52150000     0.54452900)
           (     0.15960000     0.58049600) )
        (S (     0.15960000     1.00000000) )
        (P (     9.43900000     0.03810900)
           (     2.00200000     0.20948000)
           (     0.54560000     0.50855700)
           (     0.15170000     0.46884200) )
        (P (     0.15170000     1.00000000) )
        (D (     0.55000000     1.00000000) )
       )

   -Basis set on unique center 2:
      ( (S (    13.01000000     0.01968500)
           (     1.96200000     0.13797700)
           (     0.44460000     0.47814800)
           (     0.12200000     0.50124000) )
        (S (     0.12200000     1.00000000) )
        (P (     0.72700000     1.00000000) )
       )


  -BASIS SET INFORMATION:
    Total number of shells = 12
    Number of primitives   = 31
    Number of AO           = 25
    Number of SO           = 24

    Irrep    Number of SO
    -----    ------------
      1           11
      2            2
      3            4
      4            7

  -Contraction Scheme:
    Atom     All Primitives // Unique Primitives // Shells
    ----     ---------------------------------------------
       1      19s 5p 1d //  9s 4p 1d //  3s 2p 1d
       2      5s 1p //  4s 1p //  2s 1p
       3      5s 1p //  4s 1p //  2s 1p


  -Unique atoms in the canonical coordinate system (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    C        -0.000000000000    -0.000000000000    -0.173599091671
    H         0.000000000000     1.692300778018     1.033507322086


  -Geometry in the canonical coordinate system (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    C        -0.000000000000    -0.000000000000    -0.173599091671
    H         0.000000000000     1.692300778018     1.033507322086
    H         0.000000000000    -1.692300778018     1.033507322086


  -Geometry in the canonical coordinate system (Angstrom):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    C        -0.000000000000    -0.000000000000    -0.091864689759
    H         0.000000000000     0.895527070192     0.546908561523
    H         0.000000000000    -0.895527070192     0.546908561523


  -Geometry in the reference coordinate system (a.u.):
   Atom            X                  Y                   Z
  ------   -----------------  -----------------  -----------------
    C        -0.000000000000    -0.000000000000    -0.173599091671
    H         0.000000000000     1.692300778018     1.033507322086
    H         0.000000000000    -1.692300778018     1.033507322086


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

    Nuclear Repulsion Energy (a.u.) =       6.068298468967

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.1000000   0.0000000
    3   1.1000000   1.7910541   0.0000000

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


******************************************************************************
INPUT tstop called on orion.local
Fri Jun 20 16:19:31 2008

user time   =       0.07 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:19:31 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    Maximum AM in the basis     = 2

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

    Wrote 11412 two-electron integrals to IWL file 33

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:19:31 2008

user time   =       0.07 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on orion.local
Fri Jun 20 16:19:31 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  wfn          = CCSD_T
  reference    = UHF
  multiplicity = 3
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        6.0682984689667
  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 92528 bytes of core

  The lowest eigenvalue of the overlap matrix was 1.651711e-02

  Using core guess to determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              2     0     0     1   
  SOCC:              1     0     1     0   

  reading integrals in the IWL format from files 33,35,36,37

      5210 integrals written to file92 in   1 buffers
         0 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -35.1222670659    4.119057e+01    0.000000e+00    0.000000e+00
    2       -38.0761988757    2.953932e+00    1.639865e-01    7.061900e-01
    3       -38.9011380802    8.249392e-01    4.317486e-02    3.592252e-01
    4       -38.9157987444    1.466066e-02    7.112049e-03    4.573374e-02
    5       -38.9172166053    1.417861e-03    1.957828e-03    1.262018e-02
    6       -38.9173678520    1.512467e-04    4.895604e-04    3.475644e-03
    7       -38.9173783329    1.048086e-05    1.323730e-04    1.259240e-03
    8       -38.9173786552    3.223361e-07    1.985184e-05    2.209099e-04
    9       -38.9173786876    3.237454e-08    6.170093e-06    6.345573e-05
   10       -38.9173786937    6.135807e-09    2.490129e-06    2.618416e-05
   11       -38.9173786948    1.008409e-09    1.128789e-06    8.614163e-06
   12       -38.9173786948    4.143885e-11    2.425072e-07    1.979178e-06
   13       -38.9173786948    1.406875e-12    6.173241e-08    3.867729e-07
   14       -38.9173786948    1.634248e-13    1.763631e-08    1.520704e-07
   15       -38.9173786948    4.263256e-14    6.729625e-09    6.068479e-08
   16       -38.9173786948    0.000000e+00    1.079162e-09    1.305094e-08
   17       -38.9173786948   -1.421085e-14    4.048121e-10    3.115327e-09
   18       -38.9173786948    0.000000e+00    1.483328e-10    1.792550e-09
   19       -38.9173786948   -2.131628e-14    7.767968e-11    7.391943e-10

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -11.279808     2A1     -0.948183     1B2     -0.574840  
   3A1     -0.492222     1B1     -0.413890  

  Alpha Unoccupied orbitals
   4A1      0.199574     2B2      0.255473     3B2      0.587217  
   5A1      0.632444     2B1      0.650424     6A1      0.740599  
   4B2      0.855150     7A1      1.006855     1A2      1.182747  
   8A1      1.193228     3B1      1.244502     9A1      1.721416  
   5B2      1.726796     6B2      1.928609     4B1      1.997867  
   2A2      2.036720    10A1      2.315622    11A1      2.698261  
   7B2      2.743850  

  Beta Occupied orbitals
   1A1    -11.228970     2A1     -0.783471     1B2     -0.535233  

  Beta Unoccupied orbitals
   3A1      0.105281     1B1      0.159004     4A1      0.221021  
   2B2      0.285269     3B2      0.620941     5A1      0.737973  
   2B1      0.822031     6A1      0.832333     4B2      0.906448  
   7A1      1.062089     1A2      1.257736     8A1      1.303650  
   3B1      1.383571     5B2      1.732543     9A1      1.810140  
   6B2      1.988311     4B1      2.039560     2A2      2.087798  
  10A1      2.350790    11A1      2.720421     7B2      2.769589  


      * SCF total energy   =     -38.917378694797
        kinetic energy     =      38.850894824901
        nuc. attr. energy  =    -102.565631633956
        elec. rep. energy  =      24.797358114258
        potential energy   =     -77.768273519697
        virial theorem     =       1.998291666291
        wavefunction norm  =       1.000000000000
        <S^2>              =       2.012101993625
******************************************************************************
SCF tstop called on orion.local
Fri Jun 20 16:19:31 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:19:31 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	UHF
	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        = 24
	Number of MOs        = 24
	Number of active MOs = 24

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06829846896672
	SCF energy          (chkpt) =    -38.91737869479653

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:19:31 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCSORT tstart called on orion.local
Fri Jun 20 16:19:31 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Reference wfn   =	UHF
	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        = 24
	Number of active MOs = 24

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06829846896672
	SCF energy          (chkpt) =    -38.91737869479653

	Size of irrep 0 of <AB|CD> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.001 (MW) /      0.010 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.003 (MW) /      0.023 (MB)
	Total:                                     0.008 (MW) /      0.061 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.003 (MW) /      0.027 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.002 (MW) /      0.014 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.004 (MW) /      0.031 (MB)
	Total:                                     0.011 (MW) /      0.090 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.015 (MW) /      0.123 (MB)
	Size of irrep 1 of <Ab|Cd> integrals:      0.006 (MW) /      0.046 (MB)
	Size of irrep 2 of <Ab|Cd> integrals:      0.007 (MW) /      0.055 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.013 (MW) /      0.108 (MB)
	Total:                                     0.041 (MW) /      0.332 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.004 (MW) /      0.030 (MB)
	Size of irrep 1 of <IA|BC> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 2 of <IA|BC> integrals:      0.001 (MW) /      0.011 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.003 (MW) /      0.024 (MB)
	Total:                                     0.009 (MW) /      0.073 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.003 (MW) /      0.026 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.021 (MB)
	Total:                                     0.008 (MW) /      0.060 (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) /      0.010 (MB)
	Size of irrep 2 of <Ia|Bc> integrals:      0.002 (MW) /      0.015 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.003 (MW) /      0.027 (MB)
	Total:                                     0.011 (MW) /      0.089 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      0.022 (MB)
	Size of irrep 1 of <iA|bC> integrals:      0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of <iA|bC> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.002 (MW) /      0.019 (MB)
	Total:                                     0.006 (MW) /      0.050 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.001 (MW) /      0.007 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.001 (MW) /      0.005 (MB)
	Total:                                     0.002 (MW) /      0.014 (MB)


	Sorting File: A <IJ|KL> 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
	Sorting File: A <ij|kl> 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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =    -63.71473680905491
	Two-electron (AA) energy     =      5.37013803130590
	Two-electron (BB) energy     =      1.64169193186856
	Two-electron (AB) energy     =     11.71722968211716
	Two-electron energy          =     18.72905964529162
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -38.91737869479656
******************************************************************************
CCSORT tstop called on orion.local
Fri Jun 20 16:19:31 2008

user time   =       0.13 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCENERGY tstart called on orion.local
Fri Jun 20 16:19:31 2008

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

	Nuclear Rep. energy (chkpt)   =    6.068298468966722
	SCF energy          (chkpt)   =  -38.917378694796533
	Reference energy    (file100) =  -38.917378694796561

	Input parameters:
	-----------------
	Wave function   =    CCSD_T
	Reference wfn   =      UHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	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        -0.095353980748937    0.000e+00    0.000000    0.000000    0.000000
     1        -0.110266541554961    3.737e-02    0.005013    0.000000    0.000000
     2        -0.114891350445652    1.453e-02    0.008836    0.000000    0.000000
     3        -0.115324837511501    5.355e-03    0.010951    0.000000    0.000000
     4        -0.115365470769592    1.590e-03    0.011467    0.000000    0.000000
     5        -0.115363318638005    4.133e-04    0.011469    0.000000    0.000000
     6        -0.115368448424658    1.485e-04    0.011447    0.000000    0.000000
     7        -0.115368911480364    5.418e-05    0.011431    0.000000    0.000000
     8        -0.115368686568771    1.449e-05    0.011427    0.000000    0.000000
     9        -0.115368890969640    3.829e-06    0.011426    0.000000    0.000000
    10        -0.115368892885811    1.230e-06    0.011426    0.000000    0.000000
    11        -0.115368874807328    2.944e-07    0.011426    0.000000    0.000000
    12        -0.115368877467814    7.396e-08    0.011426    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          1   0        -0.0061202777
	          4  13        -0.0055757557
	          1   2        -0.0053728909
	          1   1        -0.0045269844
	          3  10         0.0044643214
	          4  17         0.0042945237
	          3  11        -0.0042615572
	          4  14         0.0041869431
	          2   1         0.0034574951
	          2   4         0.0033930095

	Largest Tia Amplitudes:
	          1   0        -0.0201527673
	          1   2        -0.0108376317
	          2  17        -0.0099808141
	          2  15        -0.0066459858
	          2  19         0.0061259540
	          1   6        -0.0055673797
	          1   4         0.0049145432
	          1   5         0.0037649766
	          2  20        -0.0032881320
	          1   1         0.0032013163

	Largest TIJAB Amplitudes:
	  3   2  10   1        -0.0308037382
	  4   3   8   2        -0.0236253276
	  3   2  11   4         0.0219460059
	  4   3  15  10         0.0209042516
	  4   3  13  10         0.0206618930
	  4   2  13   1         0.0197290042
	  4   2  15   1         0.0196745293
	  3   2  10   2         0.0173927176
	  4   2  14   4        -0.0154691818
	  4   2  14   2        -0.0154634286

	Largest Tijab Amplitudes:
	  2   1  11   9         0.0103227606
	  2   1  16   1         0.0077371135
	  2   1  16   0         0.0077090188
	  2   1  16   3         0.0072993216
	  2   1  15   0        -0.0068600068
	  2   1  17   0        -0.0067733797
	  2   1  15   1         0.0066037841
	  2   1  17   4         0.0063165632
	  2   1  15   4         0.0061108819
	  2   1  12   9         0.0045929586

	Largest TIjAb Amplitudes:
	  4   2  15  17         0.0339373948
	  4   2  13  15         0.0325022802
	  3   1   2  11         0.0318051313
	  4   2  13  17         0.0297797848
	  4   2   2   2         0.0291206395
	  4   2  14  16         0.0279412298
	  3   2  10  17        -0.0258275139
	  2   1   4   0        -0.0257444556
	  4   2  15  15         0.0257199792
	  3   2  10  15        -0.0255216150

	SCF energy       (chkpt)   =  -38.917378694796533
	Reference energy (file100) =  -38.917378694796561
	MP2 correlation energy     =   -0.095353980748937
      * MP2 total energy           =  -39.012732675545500
	CCSD correlation energy    =   -0.115368877467814
      * CCSD total energy          =  -39.032747572264377

******************************************************************************
CCENERGY tstop called on orion.local
Fri Jun 20 16:19:33 2008

user time   =       0.69 seconds =       0.01 minutes
system time =       0.62 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
CCTRIPLES tstart called on orion.local
Fri Jun 20 16:19:33 2008

			**************************
			*                        *
			*        CCTRIPLES       *
			*                        *
			**************************


	Wave function   =    CCSD_T
	Reference wfn   =      UHF

	Nuclear Rep. energy (chkpt)   =    6.068298468966722
	SCF energy          (chkpt)   =  -38.917378694796533
	Reference energy    (file100) =  -38.917378694796561
	CCSD energy         (file100) =   -0.115368877467814
	Total CCSD energy   (file100) =  -39.032747572264377

	Number of ijk index combinations:
	Spin Case AAA: 10
	Spin Case BBB: 1
	Spin Case AAB: 30
	Spin Case ABB: 15

	AAA (T) energy                =   -0.000061276857029
	BBB (T) energy                =   -0.000000090297534
	AAB (T) energy                =   -0.001395399977241
	ABB (T) energy                =   -0.000381637110274
	(T) energy                    =   -0.001838404242078
      * CCSD(T) total energy          =  -39.034585976506456

	Computing (T) contributions to CC density...
	E(T) AAA =   -0.000061276857029
	AAA contributions complete.
	E(T) BBB =   -0.000000090297534
	BBB contributions complete.
	E(T) AAB =   -0.001395399977241
	AAB contributions complete.
	E(T) BBA =   -0.000381637110274
	BBA contributions complete.

******************************************************************************
CCTRIPLES tstop called on orion.local
Fri Jun 20 16:19:37 2008

user time   =       2.44 seconds =       0.04 minutes
system time =       1.48 seconds =       0.02 minutes
total time  =          4 seconds =       0.07 minutes
******************************************************************************
CCHBAR tstart called on orion.local
Fri Jun 20 16:19:37 2008


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

******************************************************************************
CCHBAR tstop called on orion.local
Fri Jun 20 16:19:38 2008

user time   =       0.12 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCLAMBDA tstart called on orion.local
Fri Jun 20 16:19:38 2008


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


	Nuclear Rep. energy (chkpt)   =    6.068298468966722
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -38.917378694796533
	Reference energy    (CC_INFO) =  -38.917378694796561

	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: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.115336910868831    0.000e+00
	   1        -0.115852264867736    7.114e-03
	   2        -0.115879346171082    1.761e-03
	   3        -0.115907563094763    7.705e-04
	   4        -0.115926467877185    2.336e-04
	   5        -0.115929909294916    7.483e-05
	   6        -0.115929908888875    2.402e-05
	   7        -0.115930177191151    7.536e-06
	   8        -0.115930188416207    2.291e-06
	   9        -0.115930162401955    6.368e-07
	  10        -0.115930163523388    1.853e-07
	  11        -0.115930164419166    5.352e-08

	Largest LIA Amplitudes:
	          4  13        -0.0081006629
	          4  14         0.0067792174
	          1   2        -0.0058228834
	          1   0        -0.0058109385
	          3  11        -0.0053884799
	          1   1        -0.0046596301
	          2   4         0.0045749073
	          4  15        -0.0041512800
	          4  17         0.0041090622
	          3  10         0.0040686392

	Largest Lia Amplitudes:
	          1   0        -0.0197031588
	          1   2        -0.0101097957
	          2  17        -0.0086093700
	          2  15        -0.0060640950
	          2  19         0.0057334564
	          1   6        -0.0052407270
	          1   4         0.0049884013
	          1   1         0.0041059786
	          1   5         0.0036317814
	          2  20        -0.0027793196

	Largest LIJAB Amplitudes:
	  3   2  10   1        -0.0309366334
	  4   3   8   2        -0.0239118135
	  3   2  11   4         0.0217832698
	  4   3  13  10         0.0214389408
	  4   3  15  10         0.0210279488
	  4   2  13   1         0.0206033831
	  4   2  15   1         0.0198315293
	  3   2  10   2         0.0175017030
	  4   2  14   2        -0.0158883053
	  4   2  14   4        -0.0155389716

	Largest Lijab Amplitudes:
	  2   1  11   9         0.0105130904
	  2   1  16   0         0.0083240826
	  2   1  16   1         0.0081098825
	  2   1  15   0        -0.0080534959
	  2   1  16   3         0.0074459069
	  2   1  17   0        -0.0073526943
	  2   1  15   1         0.0072563308
	  2   1  17   4         0.0067098683
	  2   1  15   4         0.0064762822
	  2   1  12   9         0.0047623429

	Largest LIjAb Amplitudes:
	  4   2  15  17         0.0342294964
	  4   2  13  15         0.0340257392
	  3   1   2  11         0.0329574873
	  4   2  13  17         0.0302099730
	  4   2   2   2         0.0295567766
	  4   2  14  16         0.0280710810
	  3   2  10  15        -0.0264019490
	  2   1   4   0        -0.0263898192
	  4   2  15  15         0.0261039124
	  3   2  10  17        -0.0260837426

	Iterations converged.

	Overlap <L|e^T> =        0.94771001752
******************************************************************************
CCLAMBDA tstop called on orion.local
Fri Jun 20 16:19:39 2008

user time   =       0.32 seconds =       0.01 minutes
system time =       0.29 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCDENSITY tstart called on orion.local
Fri Jun 20 16:19:39 2008


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


	Input parameters:
	-----------------
	Wave function    = CCSD_T
	Reference wfn    =   UHF
	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

	Nuclear Rep. energy (chkpt)   =    6.068298468966722
	SCF energy          (chkpt)   =  -38.917378694796533
	Reference energy    (file100) =  -38.917378694796561
	CCSD energy         (CC_INFO) =   -0.115368877467814
	(T) energy          (CC_INFO) =   -0.001838404242078
	Total CCSD(T) energy(CC_INFO) =  -39.034585976506456
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.147471223024629
	IJKL energy                =    0.028789187512391
	IJKA energy                =   -0.000965755355074
	IJAB energy                =   -0.228207681446657
	IBJA energy                =   -0.093352963092268
	CIAB energy                =   -0.004477425042211
	ABCD energy                =    0.033536131304292
	Total two-electron energy  =   -0.264678506119527
	CCSD(T) correlation energy =   -0.117207283094898
	Total CCSD(T) energy       =  -39.034585977891460

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.092646632536522
	IJKL energy                =   -0.357082355310638
	IJKA energy                =    0.009146616088593
	IJAB energy                =   -0.228207681446657
	IBJA energy                =    0.337230798775611
	CIAB energy                =   -0.004477425042211
	ABCD energy                =    0.033536131304292
	Total two-electron energy  =   -0.209853915631010
	CCSD(T) correlation energy =   -0.117207283094488
	Total CCSD(T) energy       =  -39.034585977891048

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.092646632536522
	IjKl energy                =   -0.197648383456573
	IJKL energy                =   -0.114566804664903
	ijkl energy                =   -0.044867167189163
	IjKa+iJkA energy           =    0.015110916241480
	IJKA energy                =   -0.022938159456958
	ijka energy                =    0.016973859304071
	IjAb energy                =   -0.174107154407689
	IJAB energy                =   -0.041686083872922
	ijab energy                =   -0.005082271191967
	IBJA energy                =    0.110070860662119
	ibja energy                =    0.050337211875810
	iBjA+IbJa energy           =    0.169490554263603
	cIaB+CiAb energy           =   -0.003778486378608
	CIAB energy                =   -0.000457850525442
	ciab energy                =   -0.000241088138161
	AbCd energy                =    0.029344058353516
	ABCD energy                =    0.003855848844394
	abcd energy                =    0.000336224106382
	Total two-electron energy  =   -0.209853915631011
	CCSD(T) correlation energy =   -0.117207283094488
	Total CCSD(T) energy       =  -39.034585977891048
******************************************************************************
CCDENSITY tstop called on orion.local
Fri Jun 20 16:19:39 2008

user time   =       0.27 seconds =       0.00 minutes
system time =       0.31 seconds =       0.01 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:19:39 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD_T
	Reference orbitals     =  UHF
	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    = 24
	Number of MOs    = 24

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   11	   11	    0	    2	    1	    8	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    0	    1	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         6.0682984690
	Total SCF Energy            =       -38.9173786948

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:19:40 2008

user time   =       0.21 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:19:40 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    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_T forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.034895546593
       2        0.000000000000    -0.015901630265     0.017447773296
       3        0.000000000000     0.015901630265     0.017447773296

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:19:40 2008

user time   =       0.30 seconds =       0.01 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  6.0    12.00000000  -0.0000000000  -0.0000000000  -0.1735990917
  1.0     1.00782503   0.0000000000   1.6923007780   1.0335073221
  1.0     1.00782503   0.0000000000  -1.6923007780   1.0335073221
                       0.0000000000   0.0000000000  -0.0348955466
                       0.0000000000  -0.0159016303   0.0174477733
                       0.0000000000   0.0159016303   0.0174477733

Generating simple internals

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.10000000)
    (2 1 3) (1.10000000)
Bends
    (3 2 1 3) (109.00000000)

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

Current CCSD_T energy before step       -39.0345859765

Taking geometry step number 1

BuB^t Determinant: 2.095866e+00

Generating empirical Hessian.

Force Constants read from PSIF_OPTKING

No Hessian update performed.

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.10000000    0.02318203    0.00442072    1.10442072
 2    1.10000000    0.02318203    0.00442072    1.10442072
 3    1.90240888    0.21241474    0.30451150    2.20692039
   MAX force:    0.2124147413   RMS force:    0.1240898005

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.072229452414  0.010507250612
    3  0.005754433860  0.000023224977
    4  0.000009450480  0.000000000185
    5  0.000000000101  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  6.0   0.0000000000   0.0000000000  -0.1352195183
  1.0   0.0000000000   1.8632611393   0.8050178197
  1.0   0.0000000000  -1.8632611393   0.8050178197

Geometry written to chkpt

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

******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:19:40 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    Maximum AM in the basis     = 2

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

    Wrote 11412 two-electron integrals to IWL file 33

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:19:40 2008

user time   =       0.06 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on orion.local
Fri Jun 20 16:19:41 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  wfn          = CCSD_T
  reference    = UHF
  multiplicity = 3
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        6.0180821602584

  using old vector from file30 as initial guess
  energy from old vector:   -38.91737869

  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 92528 bytes of core

  The lowest eigenvalue of the overlap matrix was 1.802927e-02


  Reading Occupations from checkpoint file.

  Symmetry block:   A1    A2    B1    B2   
  DOCC:              2     0     0     1   
  SOCC:              1     0     1     0   

  reading integrals in the IWL format from files 33,35,36,37

      5210 integrals written to file92 in   1 buffers
         0 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -38.9235874757    4.494167e+01    0.000000e+00    0.000000e+00
    2       -38.9254902496    1.902774e-03    1.852388e-03    2.144286e-02
    3       -38.9257399529    2.497032e-04    6.508285e-04    5.714823e-03
    4       -38.9257726748    3.272190e-05    1.919546e-04    2.373313e-03
    5       -38.9257749140    2.239273e-06    5.129796e-05    6.007297e-04
    6       -38.9257750826    1.685904e-07    1.533875e-05    1.312551e-04
    7       -38.9257750904    7.784593e-09    3.999068e-06    2.474998e-05
    8       -38.9257750907    2.414851e-10    7.176863e-07    5.183070e-06
    9       -38.9257750907    2.765432e-11    1.930349e-07    1.660204e-06
   10       -38.9257750907    5.613288e-12    8.306135e-08    6.767412e-07
   11       -38.9257750907    4.121148e-13    2.573449e-08    1.229090e-07
   12       -38.9257750907   -2.131628e-14    4.372893e-09    2.570354e-08
   13       -38.9257750907    2.131628e-14    1.355479e-09    1.286077e-08
   14       -38.9257750907   -1.421085e-14    4.968748e-10    2.738478e-09
   15       -38.9257750907   -3.552714e-14    7.797011e-11    5.724275e-10

 Correcting phases of orbitals of spin type 0.

 Correcting phases of orbitals of spin type 1.

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -11.275057     2A1     -0.941672     1B2     -0.598069  
   3A1     -0.460314     1B1     -0.409418  

  Alpha Unoccupied orbitals
   4A1      0.196290     2B2      0.254328     5A1      0.611411  
   3B2      0.642342     2B1      0.653567     6A1      0.680107  
   4B2      0.873742     7A1      0.991576     1A2      1.160529  
   8A1      1.258244     3B1      1.278539     5B2      1.588613  
   9A1      1.712469     4B1      1.899293     6B2      2.016726  
   2A2      2.122740    10A1      2.249074     7B2      2.712766  
  11A1      2.789628  

  Beta Occupied orbitals
   1A1    -11.225588     2A1     -0.769345     1B2     -0.563662  

  Beta Unoccupied orbitals
   3A1      0.125141     1B1      0.159252     4A1      0.220914  
   2B2      0.277799     5A1      0.662880     3B2      0.679784  
   6A1      0.823104     2B1      0.824068     4B2      0.920426  
   7A1      1.050411     1A2      1.233250     8A1      1.387434  
   3B1      1.423768     5B2      1.601006     9A1      1.785482  
   4B1      1.934184     6B2      2.071015     2A2      2.171272  
  10A1      2.275017     7B2      2.733675    11A1      2.815900  


      * SCF total energy   =     -38.925775090687
        kinetic energy     =      38.829931399062
        nuc. attr. energy  =    -102.474520034266
        elec. rep. energy  =      24.718813544518
        potential energy   =     -77.755706489748
        virial theorem     =       1.997537783348
        wavefunction norm  =       1.000000000000
        <S^2>              =       2.014479903870
******************************************************************************
SCF tstop called on orion.local
Fri Jun 20 16:19:41 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:19:41 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	UHF
	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        = 24
	Number of MOs        = 24
	Number of active MOs = 24

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.01808216025839
	SCF energy          (chkpt) =    -38.92577509068673

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:19:41 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCSORT tstart called on orion.local
Fri Jun 20 16:19:41 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Reference wfn   =	UHF
	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        = 24
	Number of active MOs = 24

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.01808216025839
	SCF energy          (chkpt) =    -38.92577509068673

	Size of irrep 0 of <AB|CD> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.001 (MW) /      0.010 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.003 (MW) /      0.023 (MB)
	Total:                                     0.008 (MW) /      0.061 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.003 (MW) /      0.027 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.002 (MW) /      0.014 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.004 (MW) /      0.031 (MB)
	Total:                                     0.011 (MW) /      0.090 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.015 (MW) /      0.123 (MB)
	Size of irrep 1 of <Ab|Cd> integrals:      0.006 (MW) /      0.046 (MB)
	Size of irrep 2 of <Ab|Cd> integrals:      0.007 (MW) /      0.055 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.013 (MW) /      0.108 (MB)
	Total:                                     0.041 (MW) /      0.332 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.004 (MW) /      0.030 (MB)
	Size of irrep 1 of <IA|BC> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 2 of <IA|BC> integrals:      0.001 (MW) /      0.011 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.003 (MW) /      0.024 (MB)
	Total:                                     0.009 (MW) /      0.073 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.003 (MW) /      0.026 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.021 (MB)
	Total:                                     0.008 (MW) /      0.060 (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) /      0.010 (MB)
	Size of irrep 2 of <Ia|Bc> integrals:      0.002 (MW) /      0.015 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.003 (MW) /      0.027 (MB)
	Total:                                     0.011 (MW) /      0.089 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      0.022 (MB)
	Size of irrep 1 of <iA|bC> integrals:      0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of <iA|bC> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.002 (MW) /      0.019 (MB)
	Total:                                     0.006 (MW) /      0.050 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.001 (MW) /      0.007 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.001 (MW) /      0.005 (MB)
	Total:                                     0.002 (MW) /      0.014 (MB)


	Sorting File: A <IJ|KL> 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
	Sorting File: A <ij|kl> 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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =    -63.64458863520448
	Two-electron (AA) energy     =      5.36568508117082
	Two-electron (BB) energy     =      1.63060788439959
	Two-electron (AB) energy     =     11.70443841868892
	Two-electron energy          =     18.70073138425933
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -38.92577509068675
******************************************************************************
CCSORT tstop called on orion.local
Fri Jun 20 16:19:41 2008

user time   =       0.14 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCENERGY tstart called on orion.local
Fri Jun 20 16:19:41 2008

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

	Nuclear Rep. energy (chkpt)   =    6.018082160258393
	SCF energy          (chkpt)   =  -38.925775090686727
	Reference energy    (file100) =  -38.925775090686749

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

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.110190311444846    0.000e+00    0.011426    0.000000    0.000000
     1        -0.114625810702866    5.347e-02    0.010640    0.000000    0.000000
     2        -0.115448490070085    1.344e-02    0.010662    0.000000    0.000000
     3        -0.115525274802776    2.973e-03    0.010913    0.000000    0.000000
     4        -0.115545115330202    8.916e-04    0.011087    0.000000    0.000000
     5        -0.115554940542420    2.655e-04    0.011161    0.000000    0.000000
     6        -0.115555365583927    8.148e-05    0.011184    0.000000    0.000000
     7        -0.115555247163889    2.240e-05    0.011188    0.000000    0.000000
     8        -0.115555165430606    5.659e-06    0.011188    0.000000    0.000000
     9        -0.115555111718628    1.698e-06    0.011188    0.000000    0.000000
    10        -0.115555070602523    6.628e-07    0.011188    0.000000    0.000000
    11        -0.115555059967942    2.268e-07    0.011188    0.000000    0.000000
    12        -0.115555059249485    7.614e-08    0.011188    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          1   0        -0.0084373080
	          1   1        -0.0079723095
	          4  13        -0.0047886501
	          4  16         0.0040211093
	          3  10         0.0039629917
	          3  11        -0.0036001700
	          4  14         0.0035826897
	          1   2        -0.0032006885
	          2   5        -0.0031419100
	          4  17         0.0031067933

	Largest Tia Amplitudes:
	          1   0        -0.0177523808
	          1   2        -0.0119719424
	          2  17        -0.0080680953
	          1   1         0.0065634816
	          1   4         0.0064714951
	          1   6        -0.0056633298
	          2  19         0.0048101000
	          2  15        -0.0041041281
	          2  20        -0.0036223987
	          1   7        -0.0032069489

	Largest TIJAB Amplitudes:
	  3   2  10   2         0.0311923360
	  3   2  11   4         0.0242895084
	  4   3  15  10         0.0207421315
	  4   3  13  10         0.0207284390
	  4   3   8   1        -0.0195806868
	  3   2  10   1        -0.0191834376
	  4   2  13   1         0.0191154382
	  4   2  15   1         0.0184626372
	  4   2  14   2        -0.0169350137
	  4   3   8   2        -0.0163230609

	Largest Tijab Amplitudes:
	  2   1  11   9         0.0101911924
	  2   1  16   0         0.0071014757
	  2   1  15   1         0.0069290997
	  2   1  16   1         0.0068298955
	  2   1  17   0        -0.0065409880
	  2   1  17   4         0.0062497796
	  2   1  15   4         0.0061777273
	  2   1  15   0        -0.0059325520
	  2   1  16   3         0.0051651361
	  2   1  12   9         0.0044353992

	Largest TIjAb Amplitudes:
	  4   2  15  17         0.0343536793
	  4   2   1   2         0.0316437935
	  4   2  13  15         0.0282141904
	  3   1   0  11         0.0277802159
	  2   1   4   0        -0.0267651883
	  4   2  13  17         0.0265269867
	  2   1  11  11        -0.0260553661
	  3   1   1  11         0.0257933036
	  4   2   2   2         0.0257009191
	  3   2  10  17        -0.0256323433

	SCF energy       (chkpt)   =  -38.925775090686727
	Reference energy (file100) =  -38.925775090686749
	MP2 correlation energy     =   -0.095341306237743
      * MP2 total energy           =  -39.021116396924491
	CCSD correlation energy    =   -0.115555059249485
      * CCSD total energy          =  -39.041330149936236

******************************************************************************
CCENERGY tstop called on orion.local
Fri Jun 20 16:19:45 2008

user time   =       0.81 seconds =       0.01 minutes
system time =       0.77 seconds =       0.01 minutes
total time  =          4 seconds =       0.07 minutes
******************************************************************************
CCTRIPLES tstart called on orion.local
Fri Jun 20 16:19:45 2008

			**************************
			*                        *
			*        CCTRIPLES       *
			*                        *
			**************************


	Wave function   =    CCSD_T
	Reference wfn   =      UHF

	Nuclear Rep. energy (chkpt)   =    6.018082160258393
	SCF energy          (chkpt)   =  -38.925775090686727
	Reference energy    (file100) =  -38.925775090686749
	CCSD energy         (file100) =   -0.115555059249485
	Total CCSD energy   (file100) =  -39.041330149936236

	Number of ijk index combinations:
	Spin Case AAA: 10
	Spin Case BBB: 1
	Spin Case AAB: 30
	Spin Case ABB: 15

	AAA (T) energy                =   -0.000063060046759
	BBB (T) energy                =   -0.000000075476585
	AAB (T) energy                =   -0.001388241260563
	ABB (T) energy                =   -0.000364370304364
	(T) energy                    =   -0.001815747088270
      * CCSD(T) total energy          =  -39.043145897024502

	Computing (T) contributions to CC density...
	E(T) AAA =   -0.000063060046759
	AAA contributions complete.
	E(T) BBB =   -0.000000075476585
	BBB contributions complete.
	E(T) AAB =   -0.001388241260563
	AAB contributions complete.
	E(T) BBA =   -0.000364370304364
	BBA contributions complete.

******************************************************************************
CCTRIPLES tstop called on orion.local
Fri Jun 20 16:19:50 2008

user time   =       2.65 seconds =       0.04 minutes
system time =       1.62 seconds =       0.03 minutes
total time  =          5 seconds =       0.08 minutes
******************************************************************************
CCHBAR tstart called on orion.local
Fri Jun 20 16:19:50 2008


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

******************************************************************************
CCHBAR tstop called on orion.local
Fri Jun 20 16:19:50 2008

user time   =       0.13 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCLAMBDA tstart called on orion.local
Fri Jun 20 16:19:50 2008


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


	Nuclear Rep. energy (chkpt)   =    6.018082160258393
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -38.925775090686727
	Reference energy    (CC_INFO) =  -38.925775090686749

	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: B1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.110756295591649    0.000e+00
	   1        -0.115016096041486    5.223e-02
	   2        -0.115978244034957    1.414e-02
	   3        -0.116031895027263    3.057e-03
	   4        -0.116045790343409    8.865e-04
	   5        -0.116056160447232    2.737e-04
	   6        -0.116056595288939    8.591e-05
	   7        -0.116056445972655    2.379e-05
	   8        -0.116056414270956    6.214e-06
	   9        -0.116056360469894    1.840e-06
	  10        -0.116056324541327    6.622e-07
	  11        -0.116056314739467    2.497e-07
	  12        -0.116056314324453    8.733e-08

	Largest LIA Amplitudes:
	          1   1        -0.0082519073
	          1   0        -0.0081441583
	          4  13        -0.0065382309
	          4  14         0.0055824310
	          4  15        -0.0050655930
	          3  11        -0.0044611649
	          4  16         0.0042060474
	          2   4         0.0040033197
	          1   2        -0.0035549704
	          2   5        -0.0035503074

	Largest Lia Amplitudes:
	          1   0        -0.0174410672
	          1   2        -0.0111166761
	          1   1         0.0073472516
	          2  17        -0.0068105179
	          1   4         0.0065047700
	          1   6        -0.0053422165
	          2  19         0.0045421518
	          2  15        -0.0035930612
	          2  20        -0.0031059143
	          1   7        -0.0030288111

	Largest LIJAB Amplitudes:
	  3   2  10   2         0.0312970864
	  3   2  11   4         0.0240112083
	  4   3  13  10         0.0215142635
	  4   3  15  10         0.0209318300
	  4   2  13   1         0.0200823402
	  4   3   8   1        -0.0198898800
	  3   2  10   1        -0.0192114245
	  4   2  15   1         0.0186056462
	  4   2  14   2        -0.0172331050
	  4   3   8   2        -0.0165158412

	Largest Lijab Amplitudes:
	  2   1  11   9         0.0103756842
	  2   1  15   1         0.0076605110
	  2   1  16   0         0.0076240908
	  2   1  16   1         0.0071278896
	  2   1  17   0        -0.0070731744
	  2   1  15   0        -0.0069089949
	  2   1  17   4         0.0066501758
	  2   1  15   4         0.0065747048
	  2   1  16   3         0.0053088144
	  2   1  12   9         0.0046081263

	Largest LIjAb Amplitudes:
	  4   2  15  17         0.0345759374
	  4   2   1   2         0.0322391217
	  3   1   0  11         0.0299622550
	  4   2  13  15         0.0294827387
	  2   1   4   0        -0.0272617150
	  4   2  13  17         0.0268417091
	  3   1   1  11         0.0267978691
	  2   1  11  11        -0.0262293652
	  3   2  10  15        -0.0261717120
	  4   2   2   2         0.0260776123

	Iterations converged.

	Overlap <L|e^T> =        0.94762144082
******************************************************************************
CCLAMBDA tstop called on orion.local
Fri Jun 20 16:19:51 2008

user time   =       0.35 seconds =       0.01 minutes
system time =       0.32 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCDENSITY tstart called on orion.local
Fri Jun 20 16:19:51 2008


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


	Input parameters:
	-----------------
	Wave function    = CCSD_T
	Reference wfn    =   UHF
	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

	Nuclear Rep. energy (chkpt)   =    6.018082160258393
	SCF energy          (chkpt)   =  -38.925775090686727
	Reference energy    (file100) =  -38.925775090686749
	CCSD energy         (CC_INFO) =   -0.115555059249485
	(T) energy          (CC_INFO) =   -0.001815747088270
	Total CCSD(T) energy(CC_INFO) =  -39.043145897024509
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.147886905154344
	IJKL energy                =    0.028796773319682
	IJKA energy                =   -0.001030420498822
	IJAB energy                =   -0.228503767948511
	IBJA energy                =   -0.093711018493610
	CIAB energy                =   -0.004381580337885
	ABCD energy                =    0.033572304615555
	Total two-electron energy  =   -0.265257709343592
	CCSD(T) correlation energy =   -0.117370804189248
	Total CCSD(T) energy       =  -39.043145894875998

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.092915861512500
	IJKL energy                =   -0.356932113990850
	IJKA energy                =    0.009313827186230
	IJAB energy                =   -0.228503767948511
	IBJA energy                =    0.336644664773575
	CIAB energy                =   -0.004381580337885
	ABCD energy                =    0.033572304615555
	Total two-electron energy  =   -0.210286665701888
	CCSD(T) correlation energy =   -0.117370804189388
	Total CCSD(T) energy       =  -39.043145894876133

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.092915861512500
	IjKl energy                =   -0.197453644335876
	IJKL energy                =   -0.115238982616335
	ijkl energy                =   -0.044239487038639
	IjKa+iJkA energy           =    0.014680617722750
	IJKA energy                =   -0.022884116815627
	ijka energy                =    0.017517326279107
	IjAb energy                =   -0.174333646670180
	IJAB energy                =   -0.042193461678865
	ijab energy                =   -0.004783011099524
	IBJA energy                =    0.110243819913282
	ibja energy                =    0.050099871679632
	iBjA+IbJa energy           =    0.169107324680720
	cIaB+CiAb energy           =   -0.003690398075295
	CIAB energy                =   -0.000437089563751
	ciab energy                =   -0.000254092698839
	AbCd energy                =    0.029346177705173
	ABCD energy                =    0.003923467338247
	abcd energy                =    0.000302659572135
	Total two-electron energy  =   -0.210286665701887
	CCSD(T) correlation energy =   -0.117370804189387
	Total CCSD(T) energy       =  -39.043145894876133
******************************************************************************
CCDENSITY tstop called on orion.local
Fri Jun 20 16:19:52 2008

user time   =       0.24 seconds =       0.00 minutes
system time =       0.27 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:19:52 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD_T
	Reference orbitals     =  UHF
	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    = 24
	Number of MOs    = 24

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   11	   11	    0	    2	    1	    8	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    0	    1	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         6.0180821603
	Total SCF Energy            =       -38.9257750907

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:19:53 2008

user time   =       0.22 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:19:53 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    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_T forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.012849392326
       2        0.000000000000     0.002535126290     0.006424696163
       3        0.000000000000    -0.002535126290     0.006424696163

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:19:53 2008

user time   =       0.27 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  6.0    12.00000000   0.0000000000   0.0000000000  -0.1352195183
  1.0     1.00782503   0.0000000000   1.8632611393   0.8050178197
  1.0     1.00782503   0.0000000000  -1.8632611393   0.8050178197
                       0.0000000000   0.0000000000  -0.0128493923
                       0.0000000000   0.0025351263   0.0064246962
                       0.0000000000  -0.0025351263   0.0064246962

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.10442072)
    (2 1 3) (1.10442072)
Bends
    (3 2 1 3) (126.44722384)
 
 ** Taking normal optimization step. **

Current CCSD_T energy before step       -39.0431458970

Taking geometry step number 2

BuB^t Determinant: 2.121311e+00

Force Constants read from PSIF_OPTKING

Performing BFGS update with previous 1 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.10442072   -0.04249266   -0.00970824    1.09471248
 2    1.10442072   -0.04249266   -0.00970824    1.09471248
 3    2.20692039    0.04179802    0.07987174    2.28679213
   MAX force:    0.0424926572   RMS force:    0.0422623817

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.018549792808  0.000820479099
    3  0.000452423819  0.000000315274
    4  0.000000123529  0.000000000000
    5  0.000000000000  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  6.0   0.0000000000   0.0000000000  -0.1233195577
  1.0   0.0000000000   1.8826190843   0.7341724235
  1.0   0.0000000000  -1.8826190843   0.7341724235

Geometry written to chkpt

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

******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:19:53 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    Maximum AM in the basis     = 2

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

    Wrote 11412 two-electron integrals to IWL file 33

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:19:53 2008

user time   =       0.07 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on orion.local
Fri Jun 20 16:19:53 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  wfn          = CCSD_T
  reference    = UHF
  multiplicity = 3
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        6.0663132914659

  using old vector from file30 as initial guess
  energy from old vector:   -38.92577509

  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 92528 bytes of core

  The lowest eigenvalue of the overlap matrix was 1.815782e-02


  Reading Occupations from checkpoint file.

  Symmetry block:   A1    A2    B1    B2   
  DOCC:              2     0     0     1   
  SOCC:              1     0     1     0   

  reading integrals in the IWL format from files 33,35,36,37

      5210 integrals written to file92 in   1 buffers
         0 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -38.9263725143    4.499269e+01    0.000000e+00    0.000000e+00
    2       -38.9265455573    1.730431e-04    5.618768e-04    6.112979e-03
    3       -38.9265702280    2.467068e-05    2.041411e-04    1.413378e-03
    4       -38.9265735988    3.370772e-06    5.945119e-05    6.124953e-04
    5       -38.9265741681    5.693576e-07    3.037058e-05    2.354734e-04
    6       -38.9265742029    3.477604e-08    6.697855e-06    4.897315e-05
    7       -38.9265742064    3.458894e-09    2.215957e-06    1.891914e-05
    8       -38.9265742067    3.649632e-10    7.167950e-07    5.335648e-06
    9       -38.9265742068    4.223466e-11    2.341829e-07    1.800359e-06
   10       -38.9265742068    1.143974e-12    4.427923e-08    2.833745e-07
   11       -38.9265742068    3.552714e-14    8.014306e-09    6.325820e-08
   12       -38.9265742068   -7.105427e-15    2.115088e-09    1.516565e-08
   13       -38.9265742068    2.131628e-14    8.185202e-10    7.988023e-09
   14       -38.9265742068   -1.421085e-14    2.419249e-10    1.449628e-09
   15       -38.9265742068   -1.421085e-14    6.550524e-11    6.064888e-10

 Correcting phases of orbitals of spin type 0.

 Correcting phases of orbitals of spin type 1.

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -11.271653     2A1     -0.943318     1B2     -0.606456  
   3A1     -0.452719     1B1     -0.408156  

  Alpha Unoccupied orbitals
   4A1      0.196345     2B2      0.254830     5A1      0.600910  
   2B1      0.654467     3B2      0.661728     6A1      0.675288  
   4B2      0.885689     7A1      0.990325     1A2      1.157411  
   8A1      1.273107     3B1      1.288113     5B2      1.559945  
   9A1      1.718188     4B1      1.880590     6B2      2.057005  
   2A2      2.155664    10A1      2.230732     7B2      2.730144  
  11A1      2.859368  

  Beta Occupied orbitals
   1A1    -11.222556     2A1     -0.769970     1B2     -0.573463  

  Beta Unoccupied orbitals
   3A1      0.130845     1B1      0.159329     4A1      0.221445  
   2B2      0.276091     5A1      0.647945     3B2      0.699884  
   6A1      0.823408     2B1      0.824357     4B2      0.931372  
   7A1      1.050133     1A2      1.230072     8A1      1.407894  
   3B1      1.435970     5B2      1.574477     9A1      1.785070  
   4B1      1.913446     6B2      2.109610     2A2      2.203049  
  10A1      2.256236     7B2      2.749572    11A1      2.886118  


      * SCF total energy   =     -38.926574206792
        kinetic energy     =      38.853182547848
        nuc. attr. energy  =    -102.590666652010
        elec. rep. energy  =      24.810909897370
        potential energy   =     -77.779756754640
        virial theorem     =       1.998114612949
        wavefunction norm  =       1.000000000000
        <S^2>              =       2.015466544475
******************************************************************************
SCF tstop called on orion.local
Fri Jun 20 16:19:53 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:19:53 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	UHF
	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        = 24
	Number of MOs        = 24
	Number of active MOs = 24

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06631329146588
	SCF energy          (chkpt) =    -38.92657420679195

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:19:53 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCSORT tstart called on orion.local
Fri Jun 20 16:19:53 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Reference wfn   =	UHF
	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        = 24
	Number of active MOs = 24

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06631329146588
	SCF energy          (chkpt) =    -38.92657420679195

	Size of irrep 0 of <AB|CD> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.001 (MW) /      0.010 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.003 (MW) /      0.023 (MB)
	Total:                                     0.008 (MW) /      0.061 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.003 (MW) /      0.027 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.002 (MW) /      0.014 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.004 (MW) /      0.031 (MB)
	Total:                                     0.011 (MW) /      0.090 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.015 (MW) /      0.123 (MB)
	Size of irrep 1 of <Ab|Cd> integrals:      0.006 (MW) /      0.046 (MB)
	Size of irrep 2 of <Ab|Cd> integrals:      0.007 (MW) /      0.055 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.013 (MW) /      0.108 (MB)
	Total:                                     0.041 (MW) /      0.332 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.004 (MW) /      0.030 (MB)
	Size of irrep 1 of <IA|BC> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 2 of <IA|BC> integrals:      0.001 (MW) /      0.011 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.003 (MW) /      0.024 (MB)
	Total:                                     0.009 (MW) /      0.073 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.003 (MW) /      0.026 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.021 (MB)
	Total:                                     0.008 (MW) /      0.060 (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) /      0.010 (MB)
	Size of irrep 2 of <Ia|Bc> integrals:      0.002 (MW) /      0.015 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.003 (MW) /      0.027 (MB)
	Total:                                     0.011 (MW) /      0.089 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      0.022 (MB)
	Size of irrep 1 of <iA|bC> integrals:      0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of <iA|bC> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.002 (MW) /      0.019 (MB)
	Total:                                     0.006 (MW) /      0.050 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.001 (MW) /      0.007 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.001 (MW) /      0.005 (MB)
	Total:                                     0.002 (MW) /      0.014 (MB)


	Sorting File: A <IJ|KL> 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
	Sorting File: A <ij|kl> 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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =    -63.73748410416226
	Two-electron (AA) energy     =      5.37868927482844
	Two-electron (BB) energy     =      1.63551355204910
	Two-electron (AB) energy     =     11.73039377902687
	Two-electron energy          =     18.74459660590441
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -38.92657420679197
******************************************************************************
CCSORT tstop called on orion.local
Fri Jun 20 16:19:54 2008

user time   =       0.13 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCENERGY tstart called on orion.local
Fri Jun 20 16:19:54 2008

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

	Nuclear Rep. energy (chkpt)   =    6.066313291465884
	SCF energy          (chkpt)   =  -38.926574206791948
	Reference energy    (file100) =  -38.926574206791969

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

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.115379288516325    0.000e+00    0.011188    0.000000    0.000000
     1        -0.115345368937927    1.239e-02    0.011047    0.000000    0.000000
     2        -0.115329740266318    3.157e-03    0.011055    0.000000    0.000000
     3        -0.115324503792798    7.113e-04    0.011087    0.000000    0.000000
     4        -0.115325312304279    2.157e-04    0.011108    0.000000    0.000000
     5        -0.115326724141556    6.299e-05    0.011115    0.000000    0.000000
     6        -0.115327124908760    1.976e-05    0.011116    0.000000    0.000000
     7        -0.115327207051413    5.913e-06    0.011116    0.000000    0.000000
     8        -0.115327240716345    1.812e-06    0.011116    0.000000    0.000000
     9        -0.115327256853901    5.953e-07    0.011116    0.000000    0.000000
    10        -0.115327264978054    2.049e-07    0.011116    0.000000    0.000000
    11        -0.115327266543333    5.964e-08    0.011116    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          1   0        -0.0091309871
	          1   1        -0.0086094446
	          4  13        -0.0047906884
	          4  16         0.0043360957
	          3  10         0.0037048953
	          3  11        -0.0033497383
	          4  14         0.0033373762
	          2   1         0.0030068221
	          2   5        -0.0029520776
	          2   4         0.0029243507

	Largest Tia Amplitudes:
	          1   0        -0.0166224209
	          1   2        -0.0125414912
	          2  17        -0.0075197006
	          1   1         0.0074690703
	          1   4         0.0067824093
	          1   6        -0.0054547202
	          2  19         0.0043640144
	          1   7        -0.0037308244
	          2  20        -0.0036860845
	          2  15        -0.0033871890

	Largest TIJAB Amplitudes:
	  3   2  10   2         0.0334241423
	  3   2  11   4         0.0248585907
	  4   3   8   1        -0.0215546055
	  4   3  15  10         0.0205345415
	  4   3  13  10         0.0205304461
	  4   2  15   1         0.0177993096
	  4   2  13   1         0.0177398023
	  4   2  14   2        -0.0164364267
	  3   2  10   1        -0.0158216003
	  3   1  10   3        -0.0152442302

	Largest Tijab Amplitudes:
	  2   1  11   9         0.0101509399
	  2   1  15   1         0.0070185406
	  2   1  16   0         0.0069732283
	  2   1  17   0        -0.0064983258
	  2   1  16   1         0.0064130325
	  2   1  17   4         0.0062069292
	  2   1  15   4         0.0061495249
	  2   1  15   0        -0.0054003084
	  2   1  16   3         0.0048550918
	  2   1  12   9         0.0044247506

	Largest TIjAb Amplitudes:
	  4   2   1   2         0.0351717354
	  4   2  15  17         0.0345641676
	  3   1   0  11         0.0282689991
	  3   1   1  11         0.0278681606
	  2   1   4   0        -0.0270703616
	  4   2  13  15         0.0266732562
	  2   1  11  11        -0.0262973065
	  3   1  11   0         0.0258266220
	  2   2   2  17         0.0257344121
	  3   2  10  17        -0.0253835774

	SCF energy       (chkpt)   =  -38.926574206791948
	Reference energy (file100) =  -38.926574206791969
	MP2 correlation energy     =   -0.095162911269841
      * MP2 total energy           =  -39.021737118061807
	CCSD correlation energy    =   -0.115327266543333
      * CCSD total energy          =  -39.041901473335301

******************************************************************************
CCENERGY tstop called on orion.local
Fri Jun 20 16:19:58 2008

user time   =       0.75 seconds =       0.01 minutes
system time =       0.73 seconds =       0.01 minutes
total time  =          4 seconds =       0.07 minutes
******************************************************************************
CCTRIPLES tstart called on orion.local
Fri Jun 20 16:19:58 2008

			**************************
			*                        *
			*        CCTRIPLES       *
			*                        *
			**************************


	Wave function   =    CCSD_T
	Reference wfn   =      UHF

	Nuclear Rep. energy (chkpt)   =    6.066313291465884
	SCF energy          (chkpt)   =  -38.926574206791948
	Reference energy    (file100) =  -38.926574206791969
	CCSD energy         (file100) =   -0.115327266543333
	Total CCSD energy   (file100) =  -39.041901473335301

	Number of ijk index combinations:
	Spin Case AAA: 10
	Spin Case BBB: 1
	Spin Case AAB: 30
	Spin Case ABB: 15

	AAA (T) energy                =   -0.000063699888002
	BBB (T) energy                =   -0.000000073296906
	AAB (T) energy                =   -0.001371175426061
	ABB (T) energy                =   -0.000355106466459
	(T) energy                    =   -0.001790055077428
      * CCSD(T) total energy          =  -39.043691528412729

	Computing (T) contributions to CC density...
	E(T) AAA =   -0.000063699888002
	AAA contributions complete.
	E(T) BBB =   -0.000000073296906
	BBB contributions complete.
	E(T) AAB =   -0.001371175426061
	AAB contributions complete.
	E(T) BBA =   -0.000355106466459
	BBA contributions complete.

******************************************************************************
CCTRIPLES tstop called on orion.local
Fri Jun 20 16:20:02 2008

user time   =       2.63 seconds =       0.04 minutes
system time =       1.62 seconds =       0.03 minutes
total time  =          4 seconds =       0.07 minutes
******************************************************************************
CCHBAR tstart called on orion.local
Fri Jun 20 16:20:02 2008


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

******************************************************************************
CCHBAR tstop called on orion.local
Fri Jun 20 16:20:02 2008

user time   =       0.11 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCLAMBDA tstart called on orion.local
Fri Jun 20 16:20:02 2008


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


	Nuclear Rep. energy (chkpt)   =    6.066313291465884
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -38.926574206791948
	Reference energy    (CC_INFO) =  -38.926574206791969

	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: B1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.115877166282479    0.000e+00
	   1        -0.115832727455019    1.208e-02
	   2        -0.115814652775066    3.342e-03
	   3        -0.115807422156264    7.435e-04
	   4        -0.115807561035836    2.236e-04
	   5        -0.115809063869365    6.872e-05
	   6        -0.115809456576120    2.145e-05
	   7        -0.115809521861462    6.386e-06
	   8        -0.115809557724658    2.009e-06
	   9        -0.115809573226616    6.538e-07
	  10        -0.115809580612002    2.148e-07
	  11        -0.115809582182477    6.872e-08

	Largest LIA Amplitudes:
	          1   1        -0.0089412986
	          1   0        -0.0088074218
	          4  13        -0.0062164334
	          4  15        -0.0054243733
	          4  14         0.0051416094
	          4  16         0.0045875797
	          3  11        -0.0041383350
	          2   4         0.0037558061
	          2   5        -0.0033528921
	          3  10         0.0030682191

	Largest Lia Amplitudes:
	          1   0        -0.0163568460
	          1   2        -0.0116525497
	          1   1         0.0082592082
	          1   4         0.0068350927
	          2  17        -0.0063744371
	          1   6        -0.0051482817
	          2  19         0.0041303302
	          1   7        -0.0035165108
	          2  20        -0.0031822228
	          2  15        -0.0029926324

	Largest LIJAB Amplitudes:
	  3   2  10   2         0.0335171455
	  3   2  11   4         0.0245579830
	  4   3   8   1        -0.0218880848
	  4   3  13  10         0.0213168997
	  4   3  15  10         0.0207426384
	  4   2  13   1         0.0186792544
	  4   2  15   1         0.0179470557
	  4   2  14   2        -0.0166756143
	  3   2  10   1        -0.0158346765
	  3   1  10   3        -0.0151873950

	Largest Lijab Amplitudes:
	  2   1  11   9         0.0103334595
	  2   1  15   1         0.0077801119
	  2   1  16   0         0.0074615595
	  2   1  17   0        -0.0070057370
	  2   1  16   1         0.0066855417
	  2   1  17   4         0.0066026764
	  2   1  15   4         0.0065501559
	  2   1  15   0        -0.0062814498
	  2   1  16   3         0.0049915507
	  2   1  12   9         0.0045934371

	Largest LIjAb Amplitudes:
	  4   2   1   2         0.0358425015
	  4   2  15  17         0.0347565271
	  3   1   0  11         0.0305065014
	  3   1   1  11         0.0290001230
	  4   2  13  15         0.0278732303
	  2   1   4   0        -0.0275300343
	  2   1  11  11        -0.0264695141
	  3   1  11   0         0.0262728030
	  2   2   2  17         0.0260739032
	  3   2  10  15        -0.0259450975

	Iterations converged.

	Overlap <L|e^T> =        0.94806531468
******************************************************************************
CCLAMBDA tstop called on orion.local
Fri Jun 20 16:20:03 2008

user time   =       0.32 seconds =       0.01 minutes
system time =       0.30 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCDENSITY tstart called on orion.local
Fri Jun 20 16:20:03 2008


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


	Input parameters:
	-----------------
	Wave function    = CCSD_T
	Reference wfn    =   UHF
	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

	Nuclear Rep. energy (chkpt)   =    6.066313291465884
	SCF energy          (chkpt)   =  -38.926574206791948
	Reference energy    (file100) =  -38.926574206791969
	CCSD energy         (CC_INFO) =   -0.115327266543333
	(T) energy          (CC_INFO) =   -0.001790055077428
	Total CCSD(T) energy(CC_INFO) =  -39.043691528412729
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.147514879957897
	IJKL energy                =    0.028627603539318
	IJKA energy                =   -0.001088804783510
	IJAB energy                =   -0.228061129356330
	IBJA energy                =   -0.093103065256629
	CIAB energy                =   -0.004272457601785
	ABCD energy                =    0.033265649040420
	Total two-electron energy  =   -0.264632204418516
	CCSD(T) correlation energy =   -0.117117324460619
	Total CCSD(T) energy       =  -39.043691531252591

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.094221762438294
	IJKL energy                =   -0.355107679729455
	IJKA energy                =    0.008643974286924
	IJAB energy                =   -0.228061129356330
	IBJA energy                =    0.334192556461351
	CIAB energy                =   -0.004272457601785
	ABCD energy                =    0.033265649040420
	Total two-electron energy  =   -0.211339086898873
	CCSD(T) correlation energy =   -0.117117324460580
	Total CCSD(T) energy       =  -39.043691531252549

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.094221762438294
	IjKl energy                =   -0.196414820587364
	IJKL energy                =   -0.114859213387014
	ijkl energy                =   -0.043833645755076
	IjKa+iJkA energy           =    0.013985160642209
	IJKA energy                =   -0.022679361234310
	ijka energy                =    0.017338174879025
	IjAb energy                =   -0.173778935611136
	IJAB energy                =   -0.042410906222964
	ijab energy                =   -0.004689791099550
	IBJA energy                =    0.109525312790699
	ibja energy                =    0.049637626470039
	iBjA+IbJa energy           =    0.167848120777934
	cIaB+CiAb energy           =   -0.003604717689951
	CIAB energy                =   -0.000416459726619
	ciab energy                =   -0.000251280185215
	AbCd energy                =    0.029031664412377
	ABCD energy                =    0.003940966901629
	abcd energy                =    0.000293017726414
	Total two-electron energy  =   -0.211339086898873
	CCSD(T) correlation energy =   -0.117117324460580
	Total CCSD(T) energy       =  -39.043691531252549
******************************************************************************
CCDENSITY tstop called on orion.local
Fri Jun 20 16:20:04 2008

user time   =       0.24 seconds =       0.00 minutes
system time =       0.27 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:04 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD_T
	Reference orbitals     =  UHF
	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    = 24
	Number of MOs    = 24

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   11	   11	    0	    2	    1	    8	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    0	    1	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         6.0663132915
	Total SCF Energy            =       -38.9265742068

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:04 2008

user time   =       0.21 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:04 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    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_T forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.001478367971
       2        0.000000000000    -0.000683559579     0.000739183986
       3        0.000000000000     0.000683559579     0.000739183986

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:05 2008

user time   =       0.29 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  6.0    12.00000000   0.0000000000   0.0000000000  -0.1233195577
  1.0     1.00782503   0.0000000000   1.8826190843   0.7341724235
  1.0     1.00782503   0.0000000000  -1.8826190843   0.7341724235
                       0.0000000000   0.0000000000  -0.0014783680
                       0.0000000000  -0.0006835596   0.0007391840
                       0.0000000000   0.0006835596   0.0007391840

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.09471248)
    (2 1 3) (1.09471248)
Bends
    (3 2 1 3) (131.02353752)
 
 ** Taking normal optimization step. **

Current CCSD_T energy before step       -39.0436915284

Taking geometry step number 3

BuB^t Determinant: 2.169064e+00

Force Constants read from PSIF_OPTKING

Performing BFGS update with previous 2 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.09471248    0.00260075   -0.00000396    1.09470852
 2    1.09471248    0.00260075   -0.00000396    1.09470852
 3    2.28679213    0.00862248    0.01922613    2.30601826
   MAX force:    0.0086224778   RMS force:    0.0054121767

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.004402065953  0.000041300132
    3  0.000023322136  0.000000000014
    4  0.000000000006  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  6.0   0.0000000000   0.0000000000  -0.1207107499
  1.0   0.0000000000   1.8907682539   0.7186411096
  1.0   0.0000000000  -1.8907682539   0.7186411096

Geometry written to chkpt

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

******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:05 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    Maximum AM in the basis     = 2

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

    Wrote 11412 two-electron integrals to IWL file 33

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:05 2008

user time   =       0.07 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on orion.local
Fri Jun 20 16:20:05 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  wfn          = CCSD_T
  reference    = UHF
  multiplicity = 3
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        6.0651896116684

  using old vector from file30 as initial guess
  energy from old vector:   -38.92657421

  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 92528 bytes of core

  The lowest eigenvalue of the overlap matrix was 1.824158e-02


  Reading Occupations from checkpoint file.

  Symmetry block:   A1    A2    B1    B2   
  DOCC:              2     0     0     1   
  SOCC:              1     0     1     0   

  reading integrals in the IWL format from files 33,35,36,37

      5210 integrals written to file92 in   1 buffers
         0 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -38.9265474641    4.499174e+01    0.000000e+00    0.000000e+00
    2       -38.9265559030    8.438906e-06    1.168112e-04    1.516595e-03
    3       -38.9265572131    1.310068e-06    4.337960e-05    3.797297e-04
    4       -38.9265574233    2.102481e-07    1.667015e-05    1.621141e-04
    5       -38.9265574344    1.104521e-08    3.879532e-06    3.023806e-05
    6       -38.9265574352    8.549534e-10    1.003780e-06    7.991435e-06
    7       -38.9265574354    1.660894e-10    4.837947e-07    4.317967e-06
    8       -38.9265574354    1.971046e-11    1.565804e-07    1.218961e-06
    9       -38.9265574354    2.209788e-12    5.844207e-08    4.314232e-07
   10       -38.9265574354    2.131628e-14    8.140690e-09    5.047526e-08
   11       -38.9265574354    1.421085e-14    2.538709e-09    1.282851e-08
   12       -38.9265574354   -2.842171e-14    5.824263e-10    3.383316e-09
   13       -38.9265574354    1.421085e-14    2.353927e-10    1.800505e-09
   14       -38.9265574354    0.000000e+00    7.537197e-11    6.379640e-10

 Correcting phases of orbitals of spin type 0.

 Correcting phases of orbitals of spin type 1.

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -11.271304     2A1     -0.943084     1B2     -0.607573  
   3A1     -0.450815     1B1     -0.407898  

  Alpha Unoccupied orbitals
   4A1      0.195910     2B2      0.254634     5A1      0.598029  
   2B1      0.654650     3B2      0.666993     6A1      0.674033  
   4B2      0.887265     7A1      0.989196     1A2      1.156405  
   8A1      1.276309     3B1      1.290211     5B2      1.551504  
   9A1      1.717973     4B1      1.874649     6B2      2.064632  
   2A2      2.161632    10A1      2.222625     7B2      2.729359  
  11A1      2.871434  

  Beta Occupied orbitals
   1A1    -11.222259     2A1     -0.769305     1B2     -0.574960  

  Beta Unoccupied orbitals
   3A1      0.132026     1B1      0.159358     4A1      0.221287  
   2B2      0.275523     5A1      0.643833     3B2      0.705247  
   6A1      0.823395     2B1      0.824486     4B2      0.932605  
   7A1      1.049322     1A2      1.228968     8A1      1.412202  
   3B1      1.438551     5B2      1.566578     9A1      1.783475  
   4B1      1.907018     6B2      2.116717     2A2      2.208719  
  10A1      2.248058     7B2      2.748466    11A1      2.898285  


      * SCF total energy   =     -38.926557435406
        kinetic energy     =      38.852326806552
        nuc. attr. energy  =    -102.588622312413
        elec. rep. energy  =      24.809738070455
        potential energy   =     -77.778884241958
        virial theorem     =       1.998093059501
        wavefunction norm  =       1.000000000000
        <S^2>              =       2.015811586856
******************************************************************************
SCF tstop called on orion.local
Fri Jun 20 16:20:05 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:05 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	UHF
	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        = 24
	Number of MOs        = 24
	Number of active MOs = 24

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06518961166844
	SCF energy          (chkpt) =    -38.92655743540598

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:05 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCSORT tstart called on orion.local
Fri Jun 20 16:20:05 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Reference wfn   =	UHF
	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        = 24
	Number of active MOs = 24

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06518961166844
	SCF energy          (chkpt) =    -38.92655743540598

	Size of irrep 0 of <AB|CD> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.001 (MW) /      0.010 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.003 (MW) /      0.023 (MB)
	Total:                                     0.008 (MW) /      0.061 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.003 (MW) /      0.027 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.002 (MW) /      0.014 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.004 (MW) /      0.031 (MB)
	Total:                                     0.011 (MW) /      0.090 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.015 (MW) /      0.123 (MB)
	Size of irrep 1 of <Ab|Cd> integrals:      0.006 (MW) /      0.046 (MB)
	Size of irrep 2 of <Ab|Cd> integrals:      0.007 (MW) /      0.055 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.013 (MW) /      0.108 (MB)
	Total:                                     0.041 (MW) /      0.332 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.004 (MW) /      0.030 (MB)
	Size of irrep 1 of <IA|BC> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 2 of <IA|BC> integrals:      0.001 (MW) /      0.011 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.003 (MW) /      0.024 (MB)
	Total:                                     0.009 (MW) /      0.073 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.003 (MW) /      0.026 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.021 (MB)
	Total:                                     0.008 (MW) /      0.060 (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) /      0.010 (MB)
	Size of irrep 2 of <Ia|Bc> integrals:      0.002 (MW) /      0.015 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.003 (MW) /      0.027 (MB)
	Total:                                     0.011 (MW) /      0.089 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      0.022 (MB)
	Size of irrep 1 of <iA|bC> integrals:      0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of <iA|bC> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.002 (MW) /      0.019 (MB)
	Total:                                     0.006 (MW) /      0.050 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.001 (MW) /      0.007 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.001 (MW) /      0.005 (MB)
	Total:                                     0.002 (MW) /      0.014 (MB)


	Sorting File: A <IJ|KL> 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
	Sorting File: A <ij|kl> 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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =    -63.73629550586072
	Two-electron (AA) energy     =      5.37933296152425
	Two-electron (BB) energy     =      1.63490772691428
	Two-electron (AB) energy     =     11.73030777034777
	Two-electron energy          =     18.74454845878630
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -38.92655743540598
******************************************************************************
CCSORT tstop called on orion.local
Fri Jun 20 16:20:06 2008

user time   =       0.13 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCENERGY tstart called on orion.local
Fri Jun 20 16:20:06 2008

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

	Nuclear Rep. energy (chkpt)   =    6.065189611668442
	SCF energy          (chkpt)   =  -38.926557435405982
	Reference energy    (file100) =  -38.926557435405982

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

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.115328276130982    0.000e+00    0.011116    0.000000    0.000000
     1        -0.115351106961788    2.998e-03    0.011108    0.000000    0.000000
     2        -0.115359364558666    7.625e-04    0.011126    0.000000    0.000000
     3        -0.115362084023566    1.677e-04    0.011141    0.000000    0.000000
     4        -0.115363699134517    5.056e-05    0.011149    0.000000    0.000000
     5        -0.115364297298188    1.410e-05    0.011152    0.000000    0.000000
     6        -0.115364446885136    4.758e-06    0.011153    0.000000    0.000000
     7        -0.115364489300083    1.477e-06    0.011153    0.000000    0.000000
     8        -0.115364498739690    4.293e-07    0.011153    0.000000    0.000000
     9        -0.115364501491461    1.349e-07    0.011153    0.000000    0.000000
    10        -0.115364501608330    4.349e-08    0.011153    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          1   0        -0.0093481809
	          1   1        -0.0087883721
	          4  13        -0.0048128033
	          4  16         0.0044315880
	          3  10         0.0036739297
	          4  14         0.0033431045
	          3  11        -0.0032994773
	          2   1         0.0029625384
	          2   5        -0.0029233827
	          2   4         0.0028916136

	Largest Tia Amplitudes:
	          1   0        -0.0164138779
	          1   2        -0.0126719346
	          1   1         0.0077535856
	          2  17        -0.0074406769
	          1   4         0.0068823577
	          1   6        -0.0054185222
	          2  19         0.0042845301
	          1   7        -0.0038646922
	          2  20        -0.0037048697
	          2  15        -0.0032996341

	Largest TIJAB Amplitudes:
	  3   2  10   2         0.0339342463
	  3   2  11   4         0.0249674786
	  4   3   8   1        -0.0219750110
	  4   3  15  10         0.0205203503
	  4   3  13  10         0.0205195197
	  4   2  15   1         0.0175441448
	  4   2  13   1         0.0173684884
	  4   2  14   2        -0.0161931131
	  3   1  10   3        -0.0152451528
	  3   2  10   1        -0.0149040507

	Largest Tijab Amplitudes:
	  2   1  11   9         0.0101397918
	  2   1  15   1         0.0070499885
	  2   1  16   0         0.0069303318
	  2   1  17   0        -0.0064803790
	  2   1  16   1         0.0063393264
	  2   1  17   4         0.0062036398
	  2   1  15   4         0.0061444335
	  2   1  15   0        -0.0053274249
	  2   1  16   3         0.0047750590
	  2   1  12   9         0.0044155094

	Largest TIjAb Amplitudes:
	  4   2   1   2         0.0360358229
	  4   2  15  17         0.0346050408
	  3   1   0  11         0.0285476143
	  3   1   1  11         0.0283241759
	  2   1   4   0        -0.0271219793
	  4   2  13  15         0.0264673190
	  2   1  11  11        -0.0263587399
	  3   1  11   0         0.0258852379
	  2   2   2  17         0.0258279947
	  3   2  10  17        -0.0253635106

	SCF energy       (chkpt)   =  -38.926557435405982
	Reference energy (file100) =  -38.926557435405982
	MP2 correlation energy     =   -0.095180324474992
      * MP2 total energy           =  -39.021737759880978
	CCSD correlation energy    =   -0.115364501608330
      * CCSD total energy          =  -39.041921937014315

******************************************************************************
CCENERGY tstop called on orion.local
Fri Jun 20 16:20:09 2008

user time   =       0.66 seconds =       0.01 minutes
system time =       0.64 seconds =       0.01 minutes
total time  =          3 seconds =       0.05 minutes
******************************************************************************
CCTRIPLES tstart called on orion.local
Fri Jun 20 16:20:09 2008

			**************************
			*                        *
			*        CCTRIPLES       *
			*                        *
			**************************


	Wave function   =    CCSD_T
	Reference wfn   =      UHF

	Nuclear Rep. energy (chkpt)   =    6.065189611668442
	SCF energy          (chkpt)   =  -38.926557435405982
	Reference energy    (file100) =  -38.926557435405982
	CCSD energy         (file100) =   -0.115364501608330
	Total CCSD energy   (file100) =  -39.041921937014315

	Number of ijk index combinations:
	Spin Case AAA: 10
	Spin Case BBB: 1
	Spin Case AAB: 30
	Spin Case ABB: 15

	AAA (T) energy                =   -0.000063837092696
	BBB (T) energy                =   -0.000000072450050
	AAB (T) energy                =   -0.001371796172169
	ABB (T) energy                =   -0.000354462970149
	(T) energy                    =   -0.001790168685064
      * CCSD(T) total energy          =  -39.043712105699377

	Computing (T) contributions to CC density...
	E(T) AAA =   -0.000063837092696
	AAA contributions complete.
	E(T) BBB =   -0.000000072450050
	BBB contributions complete.
	E(T) AAB =   -0.001371796172169
	AAB contributions complete.
	E(T) BBA =   -0.000354462970149
	BBA contributions complete.

******************************************************************************
CCTRIPLES tstop called on orion.local
Fri Jun 20 16:20:14 2008

user time   =       2.82 seconds =       0.05 minutes
system time =       1.72 seconds =       0.03 minutes
total time  =          5 seconds =       0.08 minutes
******************************************************************************
CCHBAR tstart called on orion.local
Fri Jun 20 16:20:14 2008


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

******************************************************************************
CCHBAR tstop called on orion.local
Fri Jun 20 16:20:14 2008

user time   =       0.13 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCLAMBDA tstart called on orion.local
Fri Jun 20 16:20:14 2008


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


	Nuclear Rep. energy (chkpt)   =    6.065189611668442
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -38.926557435405982
	Reference energy    (CC_INFO) =  -38.926557435405982

	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: B1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.115812405723296    0.000e+00
	   1        -0.115829931173740    2.923e-03
	   2        -0.115837722200868    8.067e-04
	   3        -0.115839887117565    1.733e-04
	   4        -0.115841318338033    5.141e-05
	   5        -0.115841927344226    1.525e-05
	   6        -0.115842072127935    5.218e-06
	   7        -0.115842108615721    1.630e-06
	   8        -0.115842118734190    4.838e-07
	   9        -0.115842120841503    1.471e-07
	  10        -0.115842120978421    4.558e-08

	Largest LIA Amplitudes:
	          1   1        -0.0091341900
	          1   0        -0.0090309141
	          4  13        -0.0061998025
	          4  15        -0.0055362560
	          4  14         0.0051045241
	          4  16         0.0046988245
	          3  11        -0.0040683245
	          2   4         0.0037011557
	          2   5        -0.0033212724
	          3  10         0.0030308932

	Largest Lia Amplitudes:
	          1   0        -0.0161595455
	          1   2        -0.0117767794
	          1   1         0.0085392252
	          1   4         0.0069360568
	          2  17        -0.0063118482
	          1   6        -0.0051143532
	          2  19         0.0040570646
	          1   7        -0.0036418447
	          2  20        -0.0032027685
	          2  15        -0.0029140829

	Largest LIJAB Amplitudes:
	  3   2  10   2         0.0340234992
	  3   2  11   4         0.0246604736
	  4   3   8   1        -0.0223132266
	  4   3  13  10         0.0213059665
	  4   3  15  10         0.0207310836
	  4   2  13   1         0.0182986470
	  4   2  15   1         0.0176897342
	  4   2  14   2        -0.0164133912
	  3   1  10   3        -0.0151868844
	  3   2  10   1        -0.0149126784

	Largest Lijab Amplitudes:
	  2   1  11   9         0.0103220587
	  2   1  15   1         0.0078173179
	  2   1  16   0         0.0074111443
	  2   1  17   0        -0.0069825035
	  2   1  16   1         0.0066063445
	  2   1  17   4         0.0065997718
	  2   1  15   4         0.0065463972
	  2   1  15   0        -0.0061930029
	  2   1  16   3         0.0049114120
	  2   1  12   9         0.0045845034

	Largest LIjAb Amplitudes:
	  4   2   1   2         0.0367222019
	  4   2  15  17         0.0347923932
	  3   1   0  11         0.0308136153
	  3   1   1  11         0.0294870769
	  4   2  13  15         0.0276566920
	  2   1   4   0        -0.0275717239
	  2   1  11  11        -0.0265289163
	  3   1  11   0         0.0263217442
	  2   2   2  17         0.0261595164
	  3   2  10  15        -0.0259202750

	Iterations converged.

	Overlap <L|e^T> =        0.94801161737
******************************************************************************
CCLAMBDA tstop called on orion.local
Fri Jun 20 16:20:15 2008

user time   =       0.32 seconds =       0.01 minutes
system time =       0.30 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCDENSITY tstart called on orion.local
Fri Jun 20 16:20:15 2008


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


	Input parameters:
	-----------------
	Wave function    = CCSD_T
	Reference wfn    =   UHF
	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

	Nuclear Rep. energy (chkpt)   =    6.065189611668442
	SCF energy          (chkpt)   =  -38.926557435405982
	Reference energy    (file100) =  -38.926557435405982
	CCSD energy         (CC_INFO) =   -0.115364501608330
	(T) energy          (CC_INFO) =   -0.001790168685064
	Total CCSD(T) energy(CC_INFO) =  -39.043712105699377
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.147607724684425
	IJKL energy                =    0.028647721804461
	IJKA energy                =   -0.001096961610916
	IJAB energy                =   -0.228125954237030
	IBJA energy                =   -0.093196366496026
	CIAB energy                =   -0.004277877330650
	ABCD energy                =    0.033287042073074
	Total two-electron energy  =   -0.264762395797087
	CCSD(T) correlation energy =   -0.117154671112661
	Total CCSD(T) energy       =  -39.043712106518640

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.094255268356783
	IJKL energy                =   -0.355454244389837
	IJKA energy                =    0.008686297354585
	IJAB energy                =   -0.228125954237030
	IBJA energy                =    0.334474797060345
	CIAB energy                =   -0.004277877330650
	ABCD energy                =    0.033287042073074
	Total two-electron energy  =   -0.211409939469514
	CCSD(T) correlation energy =   -0.117154671112731
	Total CCSD(T) energy       =  -39.043712106518711

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.094255268356783
	IjKl energy                =   -0.196596166215014
	IJKL energy                =   -0.115017213064921
	ijkl energy                =   -0.043840865109902
	IjKa+iJkA energy           =    0.014040137461519
	IJKA energy                =   -0.022805400586472
	ijka energy                =    0.017451560479538
	IjAb energy                =   -0.173807147977388
	IJAB energy                =   -0.042468014122981
	ijab energy                =   -0.004674823579926
	IBJA energy                =    0.109626773127552
	ibja energy                =    0.049682358829042
	iBjA+IbJa energy           =    0.167989696547015
	cIaB+CiAb energy           =   -0.003611645381653
	CIAB energy                =   -0.000414216897294
	ciab energy                =   -0.000252015051703
	AbCd energy                =    0.029049113653582
	ABCD energy                =    0.003946764696169
	abcd energy                =    0.000291163723323
	Total two-electron energy  =   -0.211409939469513
	CCSD(T) correlation energy =   -0.117154671112731
	Total CCSD(T) energy       =  -39.043712106518711
******************************************************************************
CCDENSITY tstop called on orion.local
Fri Jun 20 16:20:16 2008

user time   =       0.25 seconds =       0.00 minutes
system time =       0.28 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:16 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD_T
	Reference orbitals     =  UHF
	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    = 24
	Number of MOs    = 24

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   11	   11	    0	    2	    1	    8	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    0	    1	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         6.0651896117
	Total SCF Energy            =       -38.9265574354

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:16 2008

user time   =       0.21 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:16 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    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_T forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000105675174
       2        0.000000000000    -0.000087271796     0.000052837587
       3        0.000000000000     0.000087271796     0.000052837587

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:16 2008

user time   =       0.28 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  6.0    12.00000000   0.0000000000   0.0000000000  -0.1207107499
  1.0     1.00782503   0.0000000000   1.8907682539   0.7186411096
  1.0     1.00782503   0.0000000000  -1.8907682539   0.7186411096
                       0.0000000000   0.0000000000  -0.0001056752
                       0.0000000000  -0.0000872718   0.0000528376
                       0.0000000000   0.0000872718   0.0000528376

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.09470852)
    (2 1 3) (1.09470852)
Bends
    (3 2 1 3) (132.12511375)
 
 ** Taking normal optimization step. **

Current CCSD_T energy before step       -39.0437121057

Taking geometry step number 4

BuB^t Determinant: 2.171380e+00

Force Constants read from PSIF_OPTKING

Performing BFGS update with previous 3 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.09470852    0.00048054    0.00004734    1.09475586
 2    1.09470852    0.00048054    0.00004734    1.09475586
 3    2.30601826    0.00075491    0.00181880    2.30783706
   MAX force:    0.0007549131   RMS force:    0.0005864395

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000418924896  0.000000372398
    3  0.000000207641  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  6.0   0.0000000000   0.0000000000  -0.1204686262
  1.0   0.0000000000   1.8916125760   0.7171996471
  1.0   0.0000000000  -1.8916125760   0.7171996471

Geometry written to chkpt

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

******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:17 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    Maximum AM in the basis     = 2

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

    Wrote 11412 two-electron integrals to IWL file 33

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:17 2008

user time   =       0.07 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on orion.local
Fri Jun 20 16:20:17 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  wfn          = CCSD_T
  reference    = UHF
  multiplicity = 3
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        6.0648207375111

  using old vector from file30 as initial guess
  energy from old vector:   -38.92655744

  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 92528 bytes of core

  The lowest eigenvalue of the overlap matrix was 1.825065e-02


  Reading Occupations from checkpoint file.

  Symmetry block:   A1    A2    B1    B2   
  DOCC:              2     0     0     1   
  SOCC:              1     0     1     0   

  reading integrals in the IWL format from files 33,35,36,37

      5210 integrals written to file92 in   1 buffers
         0 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -38.9265519968    4.499137e+01    0.000000e+00    0.000000e+00
    2       -38.9265520731    7.635118e-08    1.107727e-05    1.443367e-04
    3       -38.9265520848    1.167028e-08    4.013742e-06    3.660256e-05
    4       -38.9265520867    1.928932e-09    1.582724e-06    1.572865e-05
    5       -38.9265520868    1.012310e-10    3.793114e-07    2.893456e-06
    6       -38.9265520868    6.338041e-12    9.065454e-08    7.847939e-07
    7       -38.9265520868    1.001865e-12    3.695116e-08    2.821878e-07
    8       -38.9265520868    1.065814e-13    1.215383e-08    1.152557e-07
    9       -38.9265520868    5.684342e-14    4.967535e-09    3.707777e-08
   10       -38.9265520868    1.421085e-14    7.806555e-10    4.824921e-09
   11       -38.9265520868   -2.842171e-14    2.532722e-10    1.285301e-09
   12       -38.9265520868    0.000000e+00    4.806632e-11    2.753670e-10

 Correcting phases of orbitals of spin type 0.

 Correcting phases of orbitals of spin type 1.

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -11.271281     2A1     -0.943049     1B2     -0.607659  
   3A1     -0.450633     1B1     -0.407875  

  Alpha Unoccupied orbitals
   4A1      0.195859     2B2      0.254609     5A1      0.597748  
   2B1      0.654666     3B2      0.667504     6A1      0.673915  
   4B2      0.887386     7A1      0.989072     1A2      1.156305  
   8A1      1.276605     3B1      1.290405     5B2      1.550674  
   9A1      1.717920     4B1      1.874059     6B2      2.065308  
   2A2      2.162153    10A1      2.221783     7B2      2.729177  
  11A1      2.872471  

  Beta Occupied orbitals
   1A1    -11.222240     2A1     -0.769226     1B2     -0.575083  

  Beta Unoccupied orbitals
   3A1      0.132134     1B1      0.159361     4A1      0.221265  
   2B2      0.275467     5A1      0.643434     3B2      0.705765  
   6A1      0.823393     2B1      0.824499     4B2      0.932691  
   7A1      1.049231     1A2      1.228856     8A1      1.412598  
   3B1      1.438788     5B2      1.565801     9A1      1.783294  
   4B1      1.906381     6B2      2.117342     2A2      2.209212  
  10A1      2.247210     7B2      2.748255    11A1      2.899332  


      * SCF total energy   =     -38.926552086843
        kinetic energy     =      38.852112058605
        nuc. attr. energy  =    -102.587811662099
        elec. rep. energy  =      24.809147516650
        potential energy   =     -77.778664145449
        virial theorem     =       1.998087679893
        wavefunction norm  =       1.000000000000
        <S^2>              =       2.015846676733
******************************************************************************
SCF tstop called on orion.local
Fri Jun 20 16:20:17 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:17 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	UHF
	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        = 24
	Number of MOs        = 24
	Number of active MOs = 24

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06482073751108
	SCF energy          (chkpt) =    -38.92655208684332

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:17 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCSORT tstart called on orion.local
Fri Jun 20 16:20:17 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Reference wfn   =	UHF
	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        = 24
	Number of active MOs = 24

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06482073751108
	SCF energy          (chkpt) =    -38.92655208684332

	Size of irrep 0 of <AB|CD> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.001 (MW) /      0.010 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.003 (MW) /      0.023 (MB)
	Total:                                     0.008 (MW) /      0.061 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.003 (MW) /      0.027 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.002 (MW) /      0.014 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.004 (MW) /      0.031 (MB)
	Total:                                     0.011 (MW) /      0.090 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.015 (MW) /      0.123 (MB)
	Size of irrep 1 of <Ab|Cd> integrals:      0.006 (MW) /      0.046 (MB)
	Size of irrep 2 of <Ab|Cd> integrals:      0.007 (MW) /      0.055 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.013 (MW) /      0.108 (MB)
	Total:                                     0.041 (MW) /      0.332 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.004 (MW) /      0.030 (MB)
	Size of irrep 1 of <IA|BC> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 2 of <IA|BC> integrals:      0.001 (MW) /      0.011 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.003 (MW) /      0.024 (MB)
	Total:                                     0.009 (MW) /      0.073 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.003 (MW) /      0.026 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.021 (MB)
	Total:                                     0.008 (MW) /      0.060 (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) /      0.010 (MB)
	Size of irrep 2 of <Ia|Bc> integrals:      0.002 (MW) /      0.015 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.003 (MW) /      0.027 (MB)
	Total:                                     0.011 (MW) /      0.089 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      0.022 (MB)
	Size of irrep 1 of <iA|bC> integrals:      0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of <iA|bC> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.002 (MW) /      0.019 (MB)
	Total:                                     0.006 (MW) /      0.050 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.001 (MW) /      0.007 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.001 (MW) /      0.005 (MB)
	Total:                                     0.002 (MW) /      0.014 (MB)


	Sorting File: A <IJ|KL> 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
	Sorting File: A <ij|kl> 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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =    -63.73569960349379
	Two-electron (AA) energy     =      5.37934372461514
	Two-electron (BB) energy     =      1.63481347414830
	Two-electron (AB) energy     =     11.73016958037596
	Two-electron energy          =     18.74432677913940
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -38.92655208684331
******************************************************************************
CCSORT tstop called on orion.local
Fri Jun 20 16:20:18 2008

user time   =       0.13 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCENERGY tstart called on orion.local
Fri Jun 20 16:20:18 2008

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

	Nuclear Rep. energy (chkpt)   =    6.064820737511083
	SCF energy          (chkpt)   =  -38.926552086843316
	Reference energy    (file100) =  -38.926552086843309

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

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.115365818934635    0.000e+00    0.011153    0.000000    0.000000
     1        -0.115368304139087    2.847e-04    0.011153    0.000000    0.000000
     2        -0.115369280359375    7.243e-05    0.011155    0.000000    0.000000
     3        -0.115369615895037    1.594e-05    0.011156    0.000000    0.000000
     4        -0.115369797371573    4.823e-06    0.011157    0.000000    0.000000
     5        -0.115369858622684    1.344e-06    0.011157    0.000000    0.000000
     6        -0.115369873915538    4.610e-07    0.011158    0.000000    0.000000
     7        -0.115369878596922    1.496e-07    0.011158    0.000000    0.000000
     8        -0.115369879065296    4.421e-08    0.011158    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          1   0        -0.0093699530
	          1   1        -0.0088056934
	          4  13        -0.0048153722
	          4  16         0.0044410545
	          3  10         0.0036716035
	          4  14         0.0033450059
	          3  11        -0.0032949094
	          2   1         0.0029572398
	          2   5        -0.0029210104
	          2   4         0.0028886619

	Largest Tia Amplitudes:
	          1   0        -0.0163953743
	          1   2        -0.0126841524
	          1   1         0.0077821359
	          2  17        -0.0074342860
	          1   4         0.0068923560
	          1   6        -0.0054153595
	          2  19         0.0042775492
	          1   7        -0.0038775657
	          2  20        -0.0037067629
	          2  15        -0.0032930747

	Largest TIJAB Amplitudes:
	  3   2  10   2         0.0339813992
	  3   2  11   4         0.0249772600
	  4   3   8   1        -0.0220131771
	  4   3  15  10         0.0205197844
	  4   3  13  10         0.0205192343
	  4   2  15   1         0.0175179612
	  4   2  13   1         0.0173326727
	  4   2  14   2        -0.0161677339
	  3   1  10   3        -0.0152454844
	  3   2  10   1        -0.0148157605

	Largest Tijab Amplitudes:
	  2   1  11   9         0.0101387050
	  2   1  15   1         0.0070532432
	  2   1  16   0         0.0069260842
	  2   1  17   0        -0.0064785139
	  2   1  16   1         0.0063328497
	  2   1  17   4         0.0062034973
	  2   1  15   4         0.0061440119
	  2   1  15   0        -0.0053216208
	  2   1  16   3         0.0047674351
	  2   1  12   9         0.0044145056

	Largest TIjAb Amplitudes:
	  4   2   1   2         0.0361171065
	  4   2  15  17         0.0346088614
	  3   1   0  11         0.0285773790
	  3   1   1  11         0.0283658979
	  2   1   4   0        -0.0271264321
	  4   2  13  15         0.0264509639
	  2   1  11  11        -0.0263645944
	  3   1  11   0         0.0258904712
	  2   2   2  17         0.0258373231
	  3   2  10  17        -0.0253624819

	SCF energy       (chkpt)   =  -38.926552086843316
	Reference energy (file100) =  -38.926552086843309
	MP2 correlation energy     =   -0.095183179753866
      * MP2 total energy           =  -39.021735266597176
	CCSD correlation energy    =   -0.115369879065296
      * CCSD total energy          =  -39.041921965908607

******************************************************************************
CCENERGY tstop called on orion.local
Fri Jun 20 16:20:21 2008

user time   =       0.55 seconds =       0.01 minutes
system time =       0.53 seconds =       0.01 minutes
total time  =          3 seconds =       0.05 minutes
******************************************************************************
CCTRIPLES tstart called on orion.local
Fri Jun 20 16:20:21 2008

			**************************
			*                        *
			*        CCTRIPLES       *
			*                        *
			**************************


	Wave function   =    CCSD_T
	Reference wfn   =      UHF

	Nuclear Rep. energy (chkpt)   =    6.064820737511083
	SCF energy          (chkpt)   =  -38.926552086843316
	Reference energy    (file100) =  -38.926552086843309
	CCSD energy         (file100) =   -0.115369879065296
	Total CCSD energy   (file100) =  -39.041921965908607

	Number of ijk index combinations:
	Spin Case AAA: 10
	Spin Case BBB: 1
	Spin Case AAB: 30
	Spin Case ABB: 15

	AAA (T) energy                =   -0.000063849743381
	BBB (T) energy                =   -0.000000072363460
	AAB (T) energy                =   -0.001371949476830
	ABB (T) energy                =   -0.000354433652636
	(T) energy                    =   -0.001790305236308
      * CCSD(T) total energy          =  -39.043712271144912

	Computing (T) contributions to CC density...
	E(T) AAA =   -0.000063849743381
	AAA contributions complete.
	E(T) BBB =   -0.000000072363460
	BBB contributions complete.
	E(T) AAB =   -0.001371949476830
	AAB contributions complete.
	E(T) BBA =   -0.000354433652636
	BBA contributions complete.

******************************************************************************
CCTRIPLES tstop called on orion.local
Fri Jun 20 16:20:25 2008

user time   =       2.79 seconds =       0.05 minutes
system time =       1.69 seconds =       0.03 minutes
total time  =          4 seconds =       0.07 minutes
******************************************************************************
CCHBAR tstart called on orion.local
Fri Jun 20 16:20:25 2008


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

******************************************************************************
CCHBAR tstop called on orion.local
Fri Jun 20 16:20:26 2008

user time   =       0.10 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCLAMBDA tstart called on orion.local
Fri Jun 20 16:20:26 2008


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


	Nuclear Rep. energy (chkpt)   =    6.064820737511083
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -38.926552086843316
	Reference energy    (CC_INFO) =  -38.926552086843309

	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: B1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.115843664174530    0.000e+00
	   1        -0.115845598625667    2.777e-04
	   2        -0.115846520079081    7.666e-05
	   3        -0.115846802599076    1.645e-05
	   4        -0.115846966527605    4.891e-06
	   5        -0.115847028680731    1.448e-06
	   6        -0.115847043659394    5.034e-07
	   7        -0.115847047633045    1.606e-07
	   8        -0.115847048128391    4.782e-08

	Largest LIA Amplitudes:
	          1   1        -0.0091528490
	          1   0        -0.0090535656
	          4  13        -0.0061994572
	          4  15        -0.0055474940
	          4  14         0.0051024620
	          4  16         0.0047097758
	          3  11        -0.0040618340
	          2   4         0.0036960753
	          2   5        -0.0033185988
	          3  10         0.0030284093

	Largest Lia Amplitudes:
	          1   0        -0.0161421107
	          1   2        -0.0117884522
	          1   1         0.0085672346
	          1   4         0.0069460833
	          2  17        -0.0063068104
	          1   6        -0.0051113811
	          2  19         0.0040506312
	          1   7        -0.0036539126
	          2  20        -0.0032048007
	          2  15        -0.0029080137

	Largest LIJAB Amplitudes:
	  3   2  10   2         0.0340702738
	  3   2  11   4         0.0246696276
	  4   3   8   1        -0.0223518101
	  4   3  13  10         0.0213056813
	  4   3  15  10         0.0207307352
	  4   2  13   1         0.0182619063
	  4   2  15   1         0.0176632820
	  4   2  14   2        -0.0163861352
	  3   1  10   3        -0.0151870712
	  3   1  10   0         0.0148408545

	Largest Lijab Amplitudes:
	  2   1  11   9         0.0103209523
	  2   1  15   1         0.0078210960
	  2   1  16   0         0.0074062050
	  2   1  17   0        -0.0069801557
	  2   1  17   4         0.0065996979
	  2   1  16   1         0.0065993587
	  2   1  15   4         0.0065461115
	  2   1  15   0        -0.0061858711
	  2   1  16   3         0.0049038139
	  2   1  12   9         0.0045835554

	Largest LIjAb Amplitudes:
	  4   2   1   2         0.0368048892
	  4   2  15  17         0.0347957851
	  3   1   0  11         0.0308464091
	  3   1   1  11         0.0295317075
	  4   2  13  15         0.0276394410
	  2   1   4   0        -0.0275752164
	  2   1  11  11        -0.0265345453
	  3   1  11   0         0.0263260481
	  2   2   2  17         0.0261681227
	  3   2  10  15        -0.0259185431

	Iterations converged.

	Overlap <L|e^T> =        0.94800328192
******************************************************************************
CCLAMBDA tstop called on orion.local
Fri Jun 20 16:20:26 2008

user time   =       0.25 seconds =       0.00 minutes
system time =       0.23 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCDENSITY tstart called on orion.local
Fri Jun 20 16:20:26 2008


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


	Input parameters:
	-----------------
	Wave function    = CCSD_T
	Reference wfn    =   UHF
	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

	Nuclear Rep. energy (chkpt)   =    6.064820737511083
	SCF energy          (chkpt)   =  -38.926552086843316
	Reference energy    (file100) =  -38.926552086843309
	CCSD energy         (CC_INFO) =   -0.115369879065296
	(T) energy          (CC_INFO) =   -0.001790305236308
	Total CCSD(T) energy(CC_INFO) =  -39.043712271144912
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.147620216004702
	IJKL energy                =    0.028650855716204
	IJKA energy                =   -0.001097621260755
	IJAB energy                =   -0.228135534912129
	IBJA energy                =   -0.093210063297836
	CIAB energy                =   -0.004279029037527
	ABCD energy                =    0.033290991502965
	Total two-electron energy  =   -0.264780401289077
	CCSD(T) correlation energy =   -0.117160185284374
	Total CCSD(T) energy       =  -39.043712272127685

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.094252865642916
	IJKL energy                =   -0.355502952562814
	IJKA energy                =    0.008694366977735
	IJAB energy                =   -0.228135534912129
	IBJA energy                =    0.334519107104668
	CIAB energy                =   -0.004279029037527
	ABCD energy                =    0.033290991502965
	Total two-electron energy  =   -0.211413050927101
	CCSD(T) correlation energy =   -0.117160185284185
	Total CCSD(T) energy       =  -39.043712272127493

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.094252865642916
	IjKl energy                =   -0.196622053426358
	IJKL energy                =   -0.115037246044505
	ijkl energy                =   -0.043843653091952
	IjKa+iJkA energy           =    0.014049892067625
	IJKA energy                =   -0.022821093871823
	ijka energy                =    0.017465568781933
	IjAb energy                =   -0.173813060144487
	IJAB energy                =   -0.042473520093162
	ijab energy                =   -0.004673567336209
	IBJA energy                =    0.109641896781345
	ibja energy                =    0.049689749242357
	iBjA+IbJa energy           =    0.168012073742697
	cIaB+CiAb energy           =   -0.003612860460529
	CIAB energy                =   -0.000414055608909
	ciab energy                =   -0.000252112968089
	AbCd energy                =    0.029052647305507
	ABCD energy                =    0.003947346081187
	abcd energy                =    0.000290998116271
	Total two-electron energy  =   -0.211413050927101
	CCSD(T) correlation energy =   -0.117160185284185
	Total CCSD(T) energy       =  -39.043712272127493
******************************************************************************
CCDENSITY tstop called on orion.local
Fri Jun 20 16:20:27 2008

user time   =       0.22 seconds =       0.00 minutes
system time =       0.25 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:27 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD_T
	Reference orbitals     =  UHF
	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    = 24
	Number of MOs    = 24

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   11	   11	    0	    2	    1	    8	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    0	    1	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         6.0648207375
	Total SCF Energy            =       -38.9265520868

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:27 2008

user time   =       0.21 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:27 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    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_T forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000002106304
       2        0.000000000000    -0.000001464722     0.000001053152
       3        0.000000000000     0.000001464722     0.000001053152

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:28 2008

user time   =       0.29 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  6.0    12.00000000   0.0000000000   0.0000000000  -0.1204686262
  1.0     1.00782503   0.0000000000   1.8916125760   0.7171996471
  1.0     1.00782503   0.0000000000  -1.8916125760   0.7171996471
                       0.0000000000   0.0000000000  -0.0000021063
                       0.0000000000  -0.0000014647   0.0000010532
                       0.0000000000   0.0000014647   0.0000010532

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.09475586)
    (2 1 3) (1.09475586)
Bends
    (3 2 1 3) (132.22932318)
 
 ** Taking normal optimization step. **

Current CCSD_T energy before step       -39.0437122711

Taking geometry step number 5

BuB^t Determinant: 2.171408e+00

Force Constants read from PSIF_OPTKING

Performing BFGS update with previous 4 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.09475586    0.00000752    0.00000065    1.09475651
 2    1.09475586    0.00000752    0.00000065    1.09475651
 3    2.30783706    0.00001403    0.00003458    2.30787164
   MAX force:    0.0000140345   RMS force:    0.0000101668

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000007947218  0.000000000134
    3  0.000000000075  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  6.0   0.0000000000   0.0000000000  -0.1204639939
  1.0   0.0000000000   1.8916281859   0.7171720692
  1.0   0.0000000000  -1.8916281859   0.7171720692

Geometry written to chkpt

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

******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:28 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                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    Maximum AM in the basis     = 2

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

    Wrote 11412 two-electron integrals to IWL file 33

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:28 2008

user time   =       0.06 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
SCF tstart called on orion.local
Fri Jun 20 16:20:28 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
  wfn          = CCSD_T
  reference    = UHF
  multiplicity = 3
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        6.0648151043757

  using old vector from file30 as initial guess
  energy from old vector:   -38.92655209

  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 92528 bytes of core

  The lowest eigenvalue of the overlap matrix was 1.825081e-02


  Reading Occupations from checkpoint file.

  Symmetry block:   A1    A2    B1    B2   
  DOCC:              2     0     0     1   
  SOCC:              1     0     1     0   

  reading integrals in the IWL format from files 33,35,36,37

      5210 integrals written to file92 in   1 buffers
         0 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -38.9265519915    4.499137e+01    0.000000e+00    0.000000e+00
    2       -38.9265519915    2.761880e-11    2.102636e-07    2.747494e-06
    3       -38.9265519915    4.220624e-12    7.687385e-08    6.932171e-07
    4       -38.9265519915    7.318590e-13    3.028885e-08    2.975391e-07
    5       -38.9265519915   -2.842171e-14    7.269467e-09    5.396429e-08
    6       -38.9265519915    2.842171e-14    1.727276e-09    1.375796e-08
    7       -38.9265519915    3.552714e-14    7.319695e-10    5.659920e-09
    8       -38.9265519915   -1.421085e-14    1.914729e-10    1.481594e-09
    9       -38.9265519915   -2.131628e-14    4.972176e-11    3.835086e-10

 Correcting phases of orbitals of spin type 0.

 Correcting phases of orbitals of spin type 1.

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -11.271280     2A1     -0.943048     1B2     -0.607661  
   3A1     -0.450630     1B1     -0.407874  

  Alpha Unoccupied orbitals
   4A1      0.195858     2B2      0.254609     5A1      0.597743  
   2B1      0.654667     3B2      0.667513     6A1      0.673913  
   4B2      0.887388     7A1      0.989070     1A2      1.156303  
   8A1      1.276610     3B1      1.290409     5B2      1.550658  
   9A1      1.717920     4B1      1.874048     6B2      2.065321  
   2A2      2.162163    10A1      2.221768     7B2      2.729174  
  11A1      2.872492  

  Beta Occupied orbitals
   1A1    -11.222240     2A1     -0.769225     1B2     -0.575086  

  Beta Unoccupied orbitals
   3A1      0.132136     1B1      0.159361     4A1      0.221265  
   2B2      0.275466     5A1      0.643426     3B2      0.705775  
   6A1      0.823393     2B1      0.824500     4B2      0.932692  
   7A1      1.049229     1A2      1.228854     8A1      1.412605  
   3B1      1.438793     5B2      1.565786     9A1      1.783291  
   4B1      1.906369     6B2      2.117354     2A2      2.209221  
  10A1      2.247194     7B2      2.748251    11A1      2.899353  


      * SCF total energy   =     -38.926551991518
        kinetic energy     =      38.852108663956
        nuc. attr. energy  =    -102.587799469966
        elec. rep. energy  =      24.809138814492
        potential energy   =     -77.778660655474
        virial theorem     =       1.998087595131
        wavefunction norm  =       1.000000000000
        <S^2>              =       2.015847337945
******************************************************************************
SCF tstop called on orion.local
Fri Jun 20 16:20:28 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:28 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	UHF
	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        = 24
	Number of MOs        = 24
	Number of active MOs = 24

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06481510437567
	SCF energy          (chkpt) =    -38.92655199151780

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:28 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCSORT tstart called on orion.local
Fri Jun 20 16:20:28 2008


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


	Input parameters:
	-----------------
	Wave function   =	CCSD_T
	Reference wfn   =	UHF
	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        = 24
	Number of active MOs = 24

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   11	    0	    2	    1	    8	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    0	    1	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      6.06481510437567
	SCF energy          (chkpt) =    -38.92655199151780

	Size of irrep 0 of <AB|CD> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.001 (MW) /      0.010 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.003 (MW) /      0.023 (MB)
	Total:                                     0.008 (MW) /      0.061 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.003 (MW) /      0.027 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.002 (MW) /      0.014 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.002 (MW) /      0.018 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.004 (MW) /      0.031 (MB)
	Total:                                     0.011 (MW) /      0.090 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.015 (MW) /      0.123 (MB)
	Size of irrep 1 of <Ab|Cd> integrals:      0.006 (MW) /      0.046 (MB)
	Size of irrep 2 of <Ab|Cd> integrals:      0.007 (MW) /      0.055 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.013 (MW) /      0.108 (MB)
	Total:                                     0.041 (MW) /      0.332 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.004 (MW) /      0.030 (MB)
	Size of irrep 1 of <IA|BC> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 2 of <IA|BC> integrals:      0.001 (MW) /      0.011 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.003 (MW) /      0.024 (MB)
	Total:                                     0.009 (MW) /      0.073 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.003 (MW) /      0.026 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.001 (MW) /      0.008 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.021 (MB)
	Total:                                     0.008 (MW) /      0.060 (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) /      0.010 (MB)
	Size of irrep 2 of <Ia|Bc> integrals:      0.002 (MW) /      0.015 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.003 (MW) /      0.027 (MB)
	Total:                                     0.011 (MW) /      0.089 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.003 (MW) /      0.022 (MB)
	Size of irrep 1 of <iA|bC> integrals:      0.001 (MW) /      0.004 (MB)
	Size of irrep 2 of <iA|bC> integrals:      0.001 (MW) /      0.005 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.002 (MW) /      0.019 (MB)
	Total:                                     0.006 (MW) /      0.050 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.001 (MW) /      0.007 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.001 (MW) /      0.005 (MB)
	Total:                                     0.002 (MW) /      0.014 (MB)


	Sorting File: A <IJ|KL> 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
	Sorting File: A <ij|kl> 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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =    -63.73569080600989
	Two-electron (AA) energy     =      5.37934420908013
	Two-electron (BB) energy     =      1.63481187077562
	Two-electron (AB) energy     =     11.73016763026068
	Two-electron energy          =     18.74432371011642
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -38.92655199151781
******************************************************************************
CCSORT tstop called on orion.local
Fri Jun 20 16:20:29 2008

user time   =       0.12 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCENERGY tstart called on orion.local
Fri Jun 20 16:20:29 2008

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

	Nuclear Rep. energy (chkpt)   =    6.064815104375670
	SCF energy          (chkpt)   =  -38.926551991517798
	Reference energy    (file100) =  -38.926551991517812

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

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.115369907942006    0.000e+00    0.011158    0.000000    0.000000
     1        -0.115369945747536    5.361e-06    0.011158    0.000000    0.000000
     2        -0.115369962166792    1.364e-06    0.011158    0.000000    0.000000
     3        -0.115369968272004    3.016e-07    0.011158    0.000000    0.000000
     4        -0.115369970366669    9.250e-08    0.011158    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          1   0        -0.0093703305
	          1   1        -0.0088060109
	          4  13        -0.0048154148
	          4  16         0.0044412301
	          3  10         0.0036715597
	          4  14         0.0033450351
	          3  11        -0.0032948197
	          2   1         0.0029571654
	          2   5        -0.0029209620
	          2   4         0.0028886022

	Largest Tia Amplitudes:
	          1   0        -0.0163949827
	          1   2        -0.0126843706
	          1   1         0.0077826486
	          2  17        -0.0074341580
	          1   4         0.0068925316
	          1   6        -0.0054152958
	          2  19         0.0042774155
	          1   7        -0.0038778082
	          2  20        -0.0037067973
	          2  15        -0.0032929431

	Largest TIJAB Amplitudes:
	  3   2  10   2         0.0339822823
	  3   2  11   4         0.0249774487
	  4   3   8   1        -0.0220138967
	  4   3  15  10         0.0205197690
	  4   3  13  10         0.0205192242
	  4   2  15   1         0.0175174785
	  4   2  13   1         0.0173319975
	  4   2  14   2        -0.0161672624
	  3   1  10   3        -0.0152454896
	  3   2  10   1        -0.0148141065

	Largest Tijab Amplitudes:
	  2   1  11   9         0.0101386844
	  2   1  15   1         0.0070533028
	  2   1  16   0         0.0069260028
	  2   1  17   0        -0.0064784774
	  2   1  16   1         0.0063327238
	  2   1  17   4         0.0062034927
	  2   1  15   4         0.0061440019
	  2   1  15   0        -0.0053215021
	  2   1  16   3         0.0047672905
	  2   1  12   9         0.0044144869

	Largest TIjAb Amplitudes:
	  4   2   1   2         0.0361186279
	  4   2  15  17         0.0346089364
	  3   1   0  11         0.0285779019
	  3   1   1  11         0.0283666725
	  2   1   4   0        -0.0271265130
	  4   2  13  15         0.0264506414
	  2   1  11  11        -0.0263647038
	  3   1  11   0         0.0258905691
	  2   2   2  17         0.0258374853
	  3   2  10  17        -0.0253624576

	SCF energy       (chkpt)   =  -38.926551991517798
	Reference energy (file100) =  -38.926551991517812
	MP2 correlation energy     =   -0.095183228222207
      * MP2 total energy           =  -39.021735219740016
	CCSD correlation energy    =   -0.115369970366669
      * CCSD total energy          =  -39.041921961884483

******************************************************************************
CCENERGY tstop called on orion.local
Fri Jun 20 16:20:30 2008

user time   =       0.29 seconds =       0.00 minutes
system time =       0.27 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
CCTRIPLES tstart called on orion.local
Fri Jun 20 16:20:30 2008

			**************************
			*                        *
			*        CCTRIPLES       *
			*                        *
			**************************


	Wave function   =    CCSD_T
	Reference wfn   =      UHF

	Nuclear Rep. energy (chkpt)   =    6.064815104375670
	SCF energy          (chkpt)   =  -38.926551991517798
	Reference energy    (file100) =  -38.926551991517812
	CCSD energy         (file100) =   -0.115369970366669
	Total CCSD energy   (file100) =  -39.041921961884483

	Number of ijk index combinations:
	Spin Case AAA: 10
	Spin Case BBB: 1
	Spin Case AAB: 30
	Spin Case ABB: 15

	AAA (T) energy                =   -0.000063849989813
	BBB (T) energy                =   -0.000000072361893
	AAB (T) energy                =   -0.001371951839216
	ABB (T) energy                =   -0.000354432930752
	(T) energy                    =   -0.001790307121675
      * CCSD(T) total energy          =  -39.043712269006157

	Computing (T) contributions to CC density...
	E(T) AAA =   -0.000063849989813
	AAA contributions complete.
	E(T) BBB =   -0.000000072361893
	BBB contributions complete.
	E(T) AAB =   -0.001371951839216
	AAB contributions complete.
	E(T) BBA =   -0.000354432930752
	BBA contributions complete.

******************************************************************************
CCTRIPLES tstop called on orion.local
Fri Jun 20 16:20:35 2008

user time   =       2.67 seconds =       0.04 minutes
system time =       1.62 seconds =       0.03 minutes
total time  =          5 seconds =       0.08 minutes
******************************************************************************
CCHBAR tstart called on orion.local
Fri Jun 20 16:20:35 2008


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

******************************************************************************
CCHBAR tstop called on orion.local
Fri Jun 20 16:20:35 2008

user time   =       0.11 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCLAMBDA tstart called on orion.local
Fri Jun 20 16:20:35 2008


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


	Nuclear Rep. energy (chkpt)   =    6.064815104375670
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -38.926551991517798
	Reference energy    (CC_INFO) =  -38.926551991517812

	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: B1 
	Symmetry of left-hand eigenvector: A1 
	Using old L1 amplitudes.
	Using old L2 amplitudes.

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.115847081068242    0.000e+00
	   1        -0.115847108993241    5.227e-06
	   2        -0.115847124079985    1.443e-06
	   3        -0.115847129171884    3.109e-07
	   4        -0.115847130990191    9.374e-08

	Largest LIA Amplitudes:
	          1   1        -0.0091531896
	          1   0        -0.0090539545
	          4  13        -0.0061994363
	          4  15        -0.0055476938
	          4  14         0.0051024135
	          4  16         0.0047099796
	          3  11        -0.0040617076
	          2   4         0.0036959743
	          2   5        -0.0033185448
	          3  10         0.0030283604

	Largest Lia Amplitudes:
	          1   0        -0.0161417379
	          1   2        -0.0117886583
	          1   1         0.0085677332
	          1   4         0.0069462580
	          2  17        -0.0063067077
	          1   6        -0.0051113211
	          2  19         0.0040505081
	          1   7        -0.0036541397
	          2  20        -0.0032048377
	          2  15        -0.0029078929

	Largest LIJAB Amplitudes:
	  3   2  10   2         0.0340711500
	  3   2  11   4         0.0246698047
	  4   3   8   1        -0.0223525380
	  4   3  13  10         0.0213056707
	  4   3  15  10         0.0207307241
	  4   2  13   1         0.0182612147
	  4   2  15   1         0.0176627951
	  4   2  14   2        -0.0163856284
	  3   1  10   3        -0.0151870739
	  3   1  10   0         0.0148408509

	Largest Lijab Amplitudes:
	  2   1  11   9         0.0103209316
	  2   1  15   1         0.0078211655
	  2   1  16   0         0.0074061100
	  2   1  17   0        -0.0069801099
	  2   1  17   4         0.0065996944
	  2   1  16   1         0.0065992232
	  2   1  15   4         0.0065461035
	  2   1  15   0        -0.0061857257
	  2   1  16   3         0.0049036695
	  2   1  12   9         0.0045835376

	Largest LIjAb Amplitudes:
	  4   2   1   2         0.0368064373
	  4   2  15  17         0.0347958518
	  3   1   0  11         0.0308469789
	  3   1   1  11         0.0295325342
	  4   2  13  15         0.0276391014
	  2   1   4   0        -0.0275752785
	  2   1  11  11        -0.0265346510
	  3   1  11   0         0.0263261286
	  2   2   2  17         0.0261682710
	  3   2  10  15        -0.0259185073

	Iterations converged.

	Overlap <L|e^T> =        0.94800314474
******************************************************************************
CCLAMBDA tstop called on orion.local
Fri Jun 20 16:20:35 2008

user time   =       0.14 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
CCDENSITY tstart called on orion.local
Fri Jun 20 16:20:35 2008


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


	Input parameters:
	-----------------
	Wave function    = CCSD_T
	Reference wfn    =   UHF
	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

	Nuclear Rep. energy (chkpt)   =    6.064815104375670
	SCF energy          (chkpt)   =  -38.926551991517798
	Reference energy    (file100) =  -38.926551991517812
	CCSD energy         (CC_INFO) =   -0.115369970366669
	(T) energy          (CC_INFO) =   -0.001790307121675
	Total CCSD(T) energy(CC_INFO) =  -39.043712269006157
	Number of States = 1

	Ground?  State     EOM Energy       R0
	  Yes     0A1     0.0000000000   1.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.147620425646690
	IJKL energy                =    0.028650907885520
	IJKA energy                =   -0.001097633655629
	IJAB energy                =   -0.228135696969209
	IBJA energy                =   -0.093210292750370
	CIAB energy                =   -0.004279046081030
	ABCD energy                =    0.033291055257340
	Total two-electron energy  =   -0.264780706313379
	CCSD(T) correlation energy =   -0.117160280666689
	Total CCSD(T) energy       =  -39.043712272184500

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.094252847660684
	IJKL energy                =   -0.355503773467778
	IJKA energy                =    0.008694496676143
	IJAB energy                =   -0.228135696969209
	IBJA energy                =    0.334519836257263
	CIAB energy                =   -0.004279046081030
	ABCD energy                =    0.033291055257340
	Total two-electron energy  =   -0.211413128327272
	CCSD(T) correlation energy =   -0.117160280666588
	Total CCSD(T) energy       =  -39.043712272184401

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.094252847660684
	IjKl energy                =   -0.196622485969632
	IJKL energy                =   -0.115037596793748
	ijkl energy                =   -0.043843690704397
	IjKa+iJkA energy           =    0.014050057310904
	IJKA energy                =   -0.022821384316969
	ijka energy                =    0.017465823682208
	IjAb energy                =   -0.173813152118599
	IJAB energy                =   -0.042473625550918
	ijab energy                =   -0.004673542106203
	IBJA energy                =    0.109642152955697
	ibja energy                =    0.049689867077433
	iBjA+IbJa energy           =    0.168012439030643
	cIaB+CiAb energy           =   -0.003612878893738
	CIAB energy                =   -0.000414052669190
	ciab energy                =   -0.000252114518101
	AbCd energy                =    0.029052703222286
	ABCD energy                =    0.003947357178148
	abcd energy                =    0.000290994856905
	Total two-electron energy  =   -0.211413128327272
	CCSD(T) correlation energy =   -0.117160280666588
	Total CCSD(T) energy       =  -39.043712272184401
******************************************************************************
CCDENSITY tstop called on orion.local
Fri Jun 20 16:20:36 2008

user time   =       0.24 seconds =       0.00 minutes
system time =       0.27 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
TRANSQT tstart called on orion.local
Fri Jun 20 16:20:36 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CCSD_T
	Reference orbitals     =  UHF
	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    = 24
	Number of MOs    = 24

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   11	   11	    0	    2	    1	    8	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    0	    1	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         6.0648151044
	Total SCF Energy            =       -38.9265519915

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
TRANSQT tstop called on orion.local
Fri Jun 20 16:20:37 2008

user time   =       0.21 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
cints tstart called on orion.local
Fri Jun 20 16:20:37 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 24
    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_T forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000000007392
       2        0.000000000000     0.000000005476     0.000000003696
       3        0.000000000000    -0.000000005476     0.000000003696

******************************************************************************
cints tstop called on orion.local
Fri Jun 20 16:20:37 2008

user time   =       0.28 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  6.0    12.00000000   0.0000000000   0.0000000000  -0.1204639939
  1.0     1.00782503   0.0000000000   1.8916281859   0.7171720692
  1.0     1.00782503   0.0000000000  -1.8916281859   0.7171720692
                       0.0000000000   0.0000000000  -0.0000000074
                       0.0000000000   0.0000000055   0.0000000037
                       0.0000000000  -0.0000000055   0.0000000037

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.09475651)
    (2 1 3) (1.09475651)
Bends
    (3 2 1 3) (132.23130463)
 
 ** Taking normal optimization step. **

Current CCSD_T energy before step       -39.0437122690

Taking geometry step number 6

BuB^t Determinant: 2.171409e+00

Force Constants read from PSIF_OPTKING

Performing BFGS update with previous 5 gradient(s).

Internal Coordinates and Forces in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        
 1    1.09475651   -0.00000005 
 2    1.09475651   -0.00000005 
 3    2.30787164    0.00000001 

MAX force is < 1.0e-05.  Optimization is complete.
Final CCSD_T energy is  -39.0437122690
The Optimized geometry in a.u.
  (  C    0.0000000000    0.0000000000   -0.1204639939 )
  (  H    0.0000000000    1.8916281859    0.7171720692 )
  (  H    0.0000000000   -1.8916281859    0.7171720692 )

The Optimized geometry in Angstrom
  (  C    0.0000000000    0.0000000000   -0.0637468049 )
  (  H    0.0000000000    1.0010065995    0.3795111426 )
  (  H    0.0000000000   -1.0010065995    0.3795111426 )

  zmat = ( 
    ( C )
    ( H  1 R)
    ( H  1 R 2 A)
  )
  zvars = ( 
    ( R    1.09476 )
    ( A  132.23130 )
  )


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


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

PSI3 stopped on orion.local at Fri Jun 20 16:20:37 2008

Total PSI3 wall time         66 seconds =       1.10 minutes
******************************************************************************