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tstart called on plato.chemistry.gatech.edu
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:11:10 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 RHF MP2 energy computation.
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The following programs will be executed:
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******************************************************************************
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LABEL = BH cc-pVDZ MP2
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Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
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-Geometry before Center-of-Mass shift (a.u.):
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------------ ----------------- ----------------- -----------------
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-Unique atoms in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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BORON 0.000000000000 0.000000000000 -0.158483187814
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HYDROGEN 0.000000000000 0.000000000000 1.731242800765
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BORON 0.000000000000 0.000000000000 -0.158483189049
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HYDROGEN 0.000000000000 0.000000000000 1.731242799530
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-Geometry in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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BORON 0.000000000000 0.000000000000 -0.158483187814
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HYDROGEN 0.000000000000 0.000000000000 1.731242800765
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BORON 0.000000000000 0.000000000000 -0.158483189049
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HYDROGEN 0.000000000000 0.000000000000 1.731242799530
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-Geometry in the canonical coordinate system (Angstrom):
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------------ ----------------- ----------------- -----------------
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BORON 0.000000000000 0.000000000000 -0.083865697340
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HYDROGEN 0.000000000000 0.000000000000 0.916134302660
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BORON 0.000000000000 0.000000000000 -0.083865697994
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HYDROGEN 0.000000000000 0.000000000000 0.916134302006
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-Geometry in the reference coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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BORON 0.000000000000 0.000000000000 -0.158483187814
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HYDROGEN 0.000000000000 0.000000000000 1.731242800765
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BORON 0.000000000000 0.000000000000 -0.158483189049
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HYDROGEN 0.000000000000 0.000000000000 1.731242799530
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--------------------------------------------------------------------------
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2 1.0000000 0.0000000
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******************************************************************************
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tstop called on plato.chemistry.gatech.edu
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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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 = BH cc-pVDZ MP2 ����
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Number of atomic orbitals = 20
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Number of symmetry orbitals = 19
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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 4125 two-electron integrals to IWL file 33
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******************************************************************************
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user time = 0.06 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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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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user time = 0.03 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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------------------------------------------
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Schwartz prescreening of ERIs will be ineffective
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2 -25.0882758223 9.406126e-01 2.409729e-01 4.087889e-01
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Schwartz prescreening of ERIs will be ineffective
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3 -25.0922554035 3.979581e-03 8.894806e-03 2.790479e-02
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Schwartz prescreening of ERIs will be ineffective
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4 -25.0923862873 1.308838e-04 2.851332e-03 3.622668e-03
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Schwartz prescreening of ERIs will be ineffective
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5 -25.0923915801 5.292826e-06 6.690250e-04 5.753121e-04
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Schwartz prescreening of ERIs will be ineffective
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6 -25.0923918893 3.092052e-07 6.450878e-05 1.008333e-04
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Schwartz prescreening of ERIs will be ineffective
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7 -25.0923879509 -3.938414e-06 7.666066e-06 2.264329e-05
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3 -25.0922612713 3.985449e-03 8.948219e-03 2.790479e-02
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Schwartz prescreening of ERIs will be ineffective
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4 -25.0923849269 1.236556e-04 2.720518e-03 3.492104e-03
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Schwartz prescreening of ERIs will be ineffective
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5 -25.0923917673 6.840383e-06 7.816337e-04 6.610884e-04
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Schwartz prescreening of ERIs will be ineffective
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6 -25.0923906712 -1.096047e-06 4.554771e-05 9.188283e-05
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Schwartz prescreening of ERIs will be ineffective
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7 -25.0923905205 -1.506801e-07 7.697775e-06 2.125870e-05
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Schwartz prescreening of ERIs will be ineffective
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Switching to full integral accuracy
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8 -25.0923902402 2.289352e-06 0.000000e+00 4.532844e-06
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Schwartz prescreening of ERIs will be ineffective
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9 -25.0923902404 1.046097e-10 1.881364e-06 4.873134e-06
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Schwartz prescreening of ERIs will be ineffective
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10 -25.0923902404 5.645262e-12 5.696478e-07 1.376428e-06
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Schwartz prescreening of ERIs will be ineffective
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11 -25.0923902404 5.435652e-13 1.541704e-07 3.919553e-07
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Schwartz prescreening of ERIs will be ineffective
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12 -25.0923902404 1.136868e-13 8.026357e-08 2.573360e-07
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Schwartz prescreening of ERIs will be ineffective
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13 -25.0923902404 2.131628e-14 1.962173e-08 6.402496e-08
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Schwartz prescreening of ERIs will be ineffective
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14 -25.0923902404 -2.131628e-14 3.272304e-09 6.927251e-09
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Schwartz prescreening of ERIs will be ineffective
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15 -25.0923902404 1.065814e-14 5.886211e-11 1.088581e-10
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8 -25.0923902403 -2.801948e-07 0.000000e+00 4.807817e-06
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Schwartz prescreening of ERIs will be ineffective
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9 -25.0923902404 1.147527e-11 3.752162e-07 3.956236e-06
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Schwartz prescreening of ERIs will be ineffective
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10 -25.0923902404 1.563194e-12 1.417061e-07 1.795167e-06
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Schwartz prescreening of ERIs will be ineffective
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11 -25.0923902404 1.492140e-13 2.614800e-08 6.317730e-07
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Schwartz prescreening of ERIs will be ineffective
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12 -25.0923902404 7.105427e-15 1.150238e-08 1.917376e-07
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Schwartz prescreening of ERIs will be ineffective
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13 -25.0923902404 7.105427e-15 2.889808e-09 9.595460e-09
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Schwartz prescreening of ERIs will be ineffective
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14 -25.0923902404 7.105427e-15 2.963115e-10 2.225431e-09
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Schwartz prescreening of ERIs will be ineffective
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15 -25.0923902404 -1.421085e-14 2.462718e-11 4.287360e-11
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Orbital energies (a.u.):
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1A1 -7.661362 2A1 -0.712188 3A1 -0.337078
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Unoccupied orbitals
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1B2 0.062983 1B1 0.062983 4A1 0.297975
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1B1 0.062983 1B2 0.062983 4A1 0.297975
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5A1 0.347511 2B2 0.501454 2B1 0.501454
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6A1 0.546419 3B1 0.879579 3B2 0.879579
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7A1 0.905962 1A2 0.909128 8A1 0.909128
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9A1 1.554404 4B2 1.983769 4B1 1.983769
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7A1 0.905962 8A1 0.909128 1A2 0.909128
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9A1 1.554404 4B1 1.983769 4B2 1.983769
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SCF total energy = -25.092390240359
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kinetic energy = 25.399069303330
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nuc. attr. energy = -63.454367415767
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elec. rep. energy = 12.962907872078
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potential energy = -50.491459543689
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virial theorem = 2.012221994797
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* SCF total energy = -25.092390240359
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kinetic energy = 25.399069303357
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nuc. attr. energy = -63.454367415831
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elec. rep. energy = 12.962907872116
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potential energy = -50.491459543716
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virial theorem = 2.012221994798
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wavefunction norm = 1.000000000000
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******************************************************************************
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user time = 0.00 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 2 seconds = 0.03 minutes
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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 = 1 seconds = 0.02 minutes
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******************************************************************************
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--------------------------------------------
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CINTS: An integrals program written in C
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Total MBPT[2] Energy = -25.1512436049
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******************************************************************************
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user time = 0.13 seconds = 0.00 minutes
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user time = 0.06 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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PSI3 Computation Completed
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--------------------------
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PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:11:12 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'