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******************************************************************************
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:13:09 2008
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-----------------------------------------------------------------------
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PSI3: An Open-Source Ab Initio Electronic Structure Package
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T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
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M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
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and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
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-----------------------------------------------------------------------
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PSI3 will perform a ROHF DETCI energy computation.
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The following programs will be executed:
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:09 2008
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LABEL = 6-31G** CISD H2O
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Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
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Coordinates after reading z-matrices
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1 0.0000000 0.0000000 0.0000000
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2 0.0000000 0.0000000 1.8897260
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3 1.8405477 0.0000000 -0.4283089
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-Geometry before Center-of-Mass shift (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 0.000000000000
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HYDROGEN 0.000000000000 0.000000000000 1.889725988579
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HYDROGEN 1.840547697619 0.000000000000 -0.428308866009
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-Rotational constants (cm-1) :
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A = 24.35463 B = 13.63610 C = 8.74166
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It is an asymmetric top.
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-Geometry after Center-of-Mass shift and reorientation (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 -0.131510165113 0.000000000000
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HYDROGEN 1.479940996653 1.043580877461 -0.000000000000
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HYDROGEN -1.479940996653 1.043580877461 -0.000000000000
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-SYMMETRY INFORMATION:
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Computational point group is C2v
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Number of irr. rep. = 4
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Number of unique atoms = 2
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-Basis set on unique center 1:
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( (S ( 5484.67166000 0.00183107)
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( 825.23494600 0.01395017)
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( 188.04695800 0.06844508)
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( 52.96450000 0.23271434)
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( 16.89757040 0.47019290)
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( 5.79963534 0.35852085) )
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(S ( 15.53961625 -0.11077755)
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( 3.59993359 -0.14802626)
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( 1.01376175 1.13076701) )
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(S ( 0.27000582 1.00000000) )
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(P ( 15.53961625 0.07087427)
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( 3.59993359 0.33975284)
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( 1.01376175 0.72715858) )
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(P ( 0.27000582 1.00000000) )
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(D ( 0.80000000 1.00000000) )
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-Basis set on unique center 2:
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( (S ( 18.73113696 0.03349460)
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( 2.82539437 0.23472695)
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( 0.64012169 0.81375733) )
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(S ( 0.16127776 1.00000000) )
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(P ( 1.10000000 1.00000000) )
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-BASIS SET INFORMATION:
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Total number of shells = 12
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Number of primitives = 20
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-Unique atoms in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165113
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HYDROGEN -0.000000000000 1.479940996653 1.043580877461
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-Geometry in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165113
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HYDROGEN -0.000000000000 1.479940996653 1.043580877461
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HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
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-Geometry in the canonical coordinate system (Angstrom):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.069592187390
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HYDROGEN -0.000000000000 0.783151105291 0.552239257844
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HYDROGEN -0.000000000000 -0.783151105291 0.552239257844
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-Geometry in the reference coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165113
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HYDROGEN -0.000000000000 1.479940996653 1.043580877461
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HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
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--------------------------------------------------------------------------
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Nuclear Repulsion Energy (a.u.) = 8.804687290999
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-The Interatomic Distances in angstroms:
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2 1.0000000 0.0000000
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3 1.0000000 1.5663022 0.0000000
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Note: To print *all* bond angles, out-of-plane
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angles, and torsion angles set print = 3
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:09 2008
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--------------------------------------------
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CINTS: An integrals program written in C
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Justin T. Fermann and Edward F. Valeev
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--------------------------------------------
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Integral tolerance = 1e-15
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Max. memory to use = 2500000 double words
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Number of threads = 1
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LIBINT's real type length = 64 bit
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-CALCULATION CONSTANTS:
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Label = 6-31G** CISD H2O
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Number of atomic orbitals = 25
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Number of symmetry orbitals = 25
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Maximum AM in the basis = 2
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-SYMMETRY INFORMATION;
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Computational point group = C2v
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Wrote 13617 two-electron integrals to IWL file 33
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:09 2008
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------------------------------------------
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CSCF3.0: An SCF program written in C
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Written by too many people to mention here
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------------------------------------------
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Cannot check consistency of the multiplicity
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and number of electrons, double check
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label = 6-31G** CISD H2O
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nuclear repulsion energy 8.8046872909987
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first run, so defaulting to core-hamiltonian guess
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level shift = 1.000000
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level shifting will stop after 10 cycles
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diis scale factor = 1.020000
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iterations before extrapolation = 0
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4 error matrices will be kept
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keeping integrals in 171480 bytes of core
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The lowest eigenvalue of the overlap matrix was 2.336125e-02
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Using DOCC and SOCC to
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determine occupations
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Symmetry block: A1 A2 B1 B2
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open-shell energy coeffs
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open shell pair alpha beta
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1 1 0.000000 -1.000000
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reading integrals in the IWL format from files 33,35,36,37
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47 integrals written to file92 in 1 buffers
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6469 integrals written to file93 in 1 buffers
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wrote 0 integrals to file92
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iter total energy delta E delta P diiser
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1 -70.1800495418 7.898474e+01 0.000000e+00 0.000000e+00
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2 -75.5626439347 5.382594e+00 4.364931e-02 1.077742e+00
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3 -75.6058710292 4.322709e-02 1.922631e-03 1.338049e-01
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4 -75.6172580803 1.138705e-02 9.382708e-04 5.074445e-02
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5 -75.6207436397 3.485559e-03 6.040278e-04 2.590645e-02
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6 -75.6212620053 5.183656e-04 2.472676e-04 9.514286e-03
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7 -75.6213289882 6.698285e-05 9.727534e-05 3.294634e-03
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8 -75.6213393189 1.033070e-05 4.556339e-05 1.838791e-03
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9 -75.6213414982 2.179271e-06 2.431360e-05 1.002525e-03
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10 -75.6213420534 5.552553e-07 1.324908e-05 5.256503e-04
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11 -75.6213421977 1.443179e-07 7.008908e-06 2.648454e-04
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12 -75.6213422349 3.720626e-08 3.651811e-06 1.311746e-04
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13 -75.6213422445 9.555990e-09 1.896921e-06 6.372376e-05
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14 -75.6213422470 2.532772e-09 9.974065e-07 3.070339e-05
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15 -75.6213422477 6.992735e-10 5.335607e-07 1.470574e-05
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16 -75.6213422479 1.988951e-10 2.888512e-07 6.973979e-06
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17 -75.6213422480 5.773870e-11 1.578632e-07 3.861872e-06
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18 -75.6213422480 1.678302e-11 8.665503e-08 2.225833e-06
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19 -75.6213422480 4.888534e-12 4.750228e-08 1.255708e-06
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20 -75.6213422480 1.364242e-12 2.592910e-08 6.967700e-07
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21 -75.6213422480 3.836931e-13 1.408333e-08 3.820852e-07
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22 -75.6213422480 1.563194e-13 7.618907e-09 2.078137e-07
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23 -75.6213422480 2.842171e-14 4.108980e-09 1.123135e-07
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24 -75.6213422480 5.684342e-14 2.207817e-09 6.031696e-08
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25 -75.6213422480 0.000000e+00 1.179750e-09 3.215727e-08
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26 -75.6213422480 0.000000e+00 6.259136e-10 1.700924e-08
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27 -75.6213422480 -1.421085e-14 3.296388e-10 8.931934e-09
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28 -75.6213422480 1.421085e-14 1.725884e-10 4.665238e-09
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29 -75.6213422480 -5.684342e-14 9.005764e-11 2.428719e-09
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ci_typ is DETCI so mo vector will be rotated
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Orbital energies (a.u.):
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Doubly occupied orbitals
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1A1 -21.122454 2A1 -1.807728 1B2 -1.168198
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Singly occupied orbitals
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4A1 -0.131097 2B2 -0.048500 3B2 0.586122
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5A1 0.641232 6A1 0.720655 2B1 0.727665
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4B2 0.870547 7A1 0.987059 1A2 1.346739
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8A1 1.356305 3B1 1.458174 9A1 2.046744
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5B2 2.120283 6B2 2.262511 2A2 2.470165
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4B1 2.502866 10A1 2.856186 11A1 3.171210
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7B2 3.431043 12A1 3.610004
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* SCF total energy = -75.621342248017
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kinetic energy = 75.322101857972
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nuc. attr. energy = -192.747706958106
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elec. rep. energy = 41.804262852116
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potential energy = -150.943444105989
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virial theorem = 1.996042910888
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wavefunction norm = 1.000000000000
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:09 2008
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**************************************************
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* TRANSQT2: Program to transform integrals from *
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* the SO basis to the MO basis. *
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* Daniel, David, & Justin *
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**************************************************
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Wave function = DETCI
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Delete TEI File = Yes
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Memory (Mbytes) = 256.0
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Number of active MOs = 24
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Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
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----- ----- ------ ------ ------ ------ ------
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Nuclear Rep. energy (chkpt) = 8.80468729099867
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SCF energy (chkpt) = -75.62134224801731
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Presorting SO-basis two-electron integrals.
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Sorting File: SO Ints (pq,rs) nbuckets = 1
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Frozen-core energy = -61.217651345039968
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Starting first half-transformation.
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Sorting half-transformed integrals.
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Starting second half-transformation.
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Two-electron integral transformation complete.
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:10 2008
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*******************************************************
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*******************************************************
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EX LVL = 2 H0 BLOCKSIZE = 400
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VAL EX LVL = 0 H0 GUESS SIZE= 400
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H0COUPLINGSIZE= 0 H0 COUPLING = no
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NPRINT = 20 MAX DET = 10000
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MAXITER = 12 FREEZE CORE = yes
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NUM ROOTS = 1 ICORE = 2
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E CONV = 6 MIXED4 = yes
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OEI FILE = 35 R4S = no
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OEI ERASE = no REPL OTF = no
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TEI FILE = 72 DIAG METHOD = SEM
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PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
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S = 0.500000 Ms0 = no
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TEI ERASE = no MAXNVECT = 13
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RESTART = no RESTART VECS = 0
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GUESS VECTOR = H0BLOCK OPENTYPE = HIGHSPIN
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COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
427
LSE = no LSE ITER = 0
428
HD OTF = yes NO DFILE = no
429
MPN = no MPN SCHMIDT = no
431
WIGNER = no ZERO BLOCKS = no
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PERT Z = 1.0000 ROOT = 0
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PTHREADS = no NTHREADS = 1
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EXPORT VECTOR = no NUM EXPORT = 0
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FILTER_GUESS = no SF_RESTRICT = no
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OPDM = no TRANS DENSITY= no
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STATE AVERAGE = 1(1.00)
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STATE AVERAGE = 1(1.00)
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ORBS IN CI = 24 NUM ALP EXPL = 4
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FROZEN CORE = 1 NUM BET = 4
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RESTR CORE = 0 NUM BET EXPL = 3
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RAS1 LVL = 3 A RAS3 MAX = 2
451
RAS1 MIN = 7 B RAS3 MAX = 2
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A RAS1 LVL = 3 RAS4 LVL = 24
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A RAS1 MIN = 3 A RAS4 MAX = 0
454
A RAS1 MAX = 5 B RAS4 MAX = 0
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B RAS1 LVL = 3 RAS4 MAX = 0
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B RAS1 MIN = 2 A RAS34 MAX = 2
457
B RAS1 MAX = 4 B RAS34 MAX = 2
458
RAS3 LVL = 4 RAS34 MAX = 2
463
FROZEN DOCC = 1 0 0 0
464
FROZEN UOCC = 0 0 0 0
469
*******************************************************
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There are 1221 alpha strings
473
There are 884 beta strings
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CI space contains 13 blocks
476
CI space requires 3857 determinants
478
Check SCF Energy from 1- and 2-electron integrals
480
SCF Energy (ref): -75.6213422480
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Nuclear repulsion energy: 8.8046872910
482
One-electron energy: -32.0199322620
483
Two-electron energy: 9.9231725036
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Frozen core energy: -61.2176513450
485
Total electronic energy: -83.3144111035
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Total SCF energy: -74.5097238125
488
*** Calculated Energy Differs from SCF Energy in CHKPT ! ***
490
CI vector/subblock length = 1396
492
*** H0 Block Eigenvalue = -75.70469197
494
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
495
Energy convergence = 1e-06
496
RMS CI vector convergence = 0.0001
498
Using 1 initial trial vectors
499
Iter 0 Root 1 = -75.704691967 Delta_E -2.329E+01 Delta_C 6.333E-01
500
Iter 1 Root 1 = -75.783964002 Delta_E -7.927E-02 Delta_C 6.266E-02
501
Iter 2 Root 1 = -75.784975400 Delta_E -1.011E-03 Delta_C 1.703E-02
502
Iter 3 Root 1 = -75.785060973 Delta_E -8.557E-05 Delta_C 4.425E-03
503
Iter 4 Root 1 = -75.785066807 Delta_E -5.835E-06 Delta_C 1.017E-03
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Iter 5 Root 1 = -75.785067181 Delta_E -3.736E-07 Delta_C 2.587E-04
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Iter 6 Root 1 = -75.785067203 Delta_E -2.241E-08 Delta_C 6.476E-05 c
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* ROOT 1 CI total energy = -75.7850672033928
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The 20 most important determinants
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1 0.977151 ( 302, 641) 2A1 X 3A1 X 1B1 A 1B2 X
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2 -0.037409 ( 324, 667) 2A1 X 3A1 X 1B1 A 2B2 X
514
3 0.024331 ( 307, 646) 2A1 X 1B1 A 1B2 X 6A1 X
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4 0.024282 ( 936, 239) 2A1 A 3A1 B 1B1 X 1B2 X 3B1 A
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5 -0.024185 ( 923, 239) 2A1 A 3A1 X 1B1 B 1B2 X 4A1 A
517
6 0.024039 ( 932, 239) 2A1 A 3A1 X 1B1 X 1B2 B 1A2 A
518
* 7 -0.023658 ( 326, 669) 2A1 X 3A1 X 1B1 A 4B2 X
519
8 0.023298 ( 321, 667) 2A1 X 3A1 X 1B2 A 2B1 A 2B2 B
520
9 0.023250 ( 326, 667) 2A1 X 3A1 X 1B1 A 2B2 B 4B2 A
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10 -0.023146 ( 325, 668) 2A1 X 3A1 X 1B1 A 3B2 X
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11 -0.022949 ( 321, 669) 2A1 X 3A1 X 1B2 A 2B1 A 4B2 B
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12 -0.022588 ( 7, 440) 2A1 X 3A1 X 1B1 B 1B2 A 2B2 A
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13 0.022379 ( 324, 669) 2A1 X 3A1 X 1B1 A 2B2 A 4B2 B
525
* 14 -0.022277 ( 928, 239) 2A1 A 3A1 X 1B1 B 1B2 X 9A1 A
526
15 0.021797 ( 305, 644) 2A1 X 1B1 A 1B2 X 5A1 X
527
16 -0.021693 ( 321, 646) 2A1 X 3A1 A 1B2 X 6A1 B 2B1 A
528
17 0.020706 ( 924, 239) 2A1 A 3A1 X 1B1 B 1B2 X 5A1 A
529
18 0.020347 ( 305, 667) 2A1 X 3A1 B 1B1 A 1B2 A 5A1 A 2B2 B
530
* 19 0.019749 ( 311, 650) 2A1 X 1B1 A 1B2 X 8A1 X
531
20 -0.019717 ( 324, 644) 2A1 X 3A1 A 1B1 A 1B2 B 5A1 B 2B2 A
536
Total Time (s) %Time %Relative
537
-----------------------------------------------------
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"A good bug is a dead bug"
551
"I didn't write FORTRAN. That's the problem."
555
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 1.30 seconds = 0.02 minutes
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system time = 0.03 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
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--------------------------
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PSI3 Computation Completed
565
--------------------------
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PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:13:11 2008
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Total PSI3 wall time 2 seconds = 0.03 minutes
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******************************************************************************
b'\\ No newline at end of file'
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removed
tests/cisd-h2o+-2/output.ref
