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MPQC: Massively Parallel Quantum Chemistry
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Version 2.1.0-alpha-gcc3
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Machine: i686-pc-linux-gnu
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User: cljanss@aros.ca.sandia.gov
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Start Time: Sat Apr 6 14:13:32 2002
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Using ProcMessageGrp for message passing (number of nodes = 1).
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Using PthreadThreadGrp for threading (number of threads = 2).
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Using ProcMemoryGrp for distributed shared memory.
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Total number of processors = 2
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
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IntCoorGen: generated 3 coordinates.
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Forming optimization coordinates:
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SymmMolecularCoor::form_variable_coordinates()
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expected 3 coordinates
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found 2 variable coordinates
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found 0 constant coordinates
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv.
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Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
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HSOSSCF::init: total charge = 0
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Starting from core Hamiltonian guess
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Using symmetric orthogonalization.
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Maximum orthogonalization residual = 1.93747
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Minimum orthogonalization residual = 0.278081
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HSOSSCF::init: total charge = 0
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Projecting guess wavefunction into the present basis set
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SCF::compute: energy accuracy = 1.0000000e-06
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nuclear repulsion energy = 6.0343091106
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iter 1 energy = -38.1792911553 delta = 5.65162e-01
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iter 2 energy = -38.4078199022 delta = 1.46736e-01
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iter 3 energy = -38.4163894310 delta = 3.57511e-02
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iter 4 energy = -38.4171436680 delta = 1.02895e-02
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iter 5 energy = -38.4172227781 delta = 4.43592e-03
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iter 6 energy = -38.4172297331 delta = 6.77638e-04
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iter 7 energy = -38.4172305911 delta = 2.36563e-04
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iter 8 energy = -38.4172306068 delta = 4.55043e-05
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iter 9 energy = -38.4172306082 delta = 1.17598e-05
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iter 10 energy = -38.4172306083 delta = 3.31045e-06
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HOMO is 1 B1 = 0.003456
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LUMO is 2 B2 = 0.699599
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total scf energy = -38.4172306083
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Projecting the guess density.
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The number of electrons in the guess density = 8
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Using Gram-Schmidt orthogonalization.
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n(orthog SO): 15 2 6 9
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WARNING: 4 basis functions discarded.
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Maximum orthogonalization residual = 1
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Minimum orthogonalization residual = 0.099075
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The number of electrons in the projected density = 7.99508
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matrixkit = <ReplSCMatrixKit>
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filename = orthog_ch2zapt2v1006311ppgssc2vt1gs
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restart_file = orthog_ch2zapt2v1006311ppgssc2vt1gs.ckpt
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Just entered OPT2 program (opt2_v1)
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Memory available per node: 32000000 Bytes
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Total memory used per node: 223556 Bytes
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Memory required for one pass: 223556 Bytes
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Minimum memory required: 82436 Bytes
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npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
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1 0 36 16 5 3 2 29 0 0
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SCF::compute: energy accuracy = 1.0000000e-08
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nuclear repulsion energy = 6.0343091106
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iter 1 energy = -38.8396852755 delta = 6.04486e-02
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iter 2 energy = -38.9047809135 delta = 1.22524e-02
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iter 3 energy = -38.9100036096 delta = 3.01342e-03
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iter 4 energy = -38.9107000631 delta = 1.00368e-03
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iter 5 energy = -38.9108513856 delta = 5.53078e-04
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iter 6 energy = -38.9108635224 delta = 1.76285e-04
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iter 7 energy = -38.9108640924 delta = 4.03978e-05
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iter 8 energy = -38.9108641394 delta = 1.15517e-05
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iter 9 energy = -38.9108641434 delta = 4.45898e-06
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iter 10 energy = -38.9108641441 delta = 1.83746e-06
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iter 11 energy = -38.9108641442 delta = 7.04321e-07
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iter 12 energy = -38.9108641442 delta = 2.79947e-07
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iter 13 energy = -38.9108641442 delta = 1.17988e-07
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iter 14 energy = -38.9108641442 delta = 6.32883e-08
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iter 15 energy = -38.9108641442 delta = 2.57268e-08
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iter 16 energy = -38.9108641442 delta = 1.17685e-08
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HOMO is 1 B1 = -0.108610
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LUMO is 4 A1 = 0.097413
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total scf energy = -38.9108641442
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Number of shell quartets for which AO integrals would
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have been computed without bounds checking: 18496
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Number of shell quartets for which AO integrals
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ROHF energy [au]: -38.910864144179
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OPT1 energy [au]: -39.038993320369
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OPT2 second order correction [au]: -0.121220427554
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OPT2 energy [au]: -39.032084571733
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ZAPT2 correlation energy [au]: -0.119783231888
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ZAPT2 energy [au]: -39.030647376067
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Value of the MolecularEnergy: -39.0306473761
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value_accuracy = 5.553751e-07 (1.000000e-06) (computed)
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gradient_accuracy = 0.000000e+00 (1.000000e-06)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular Coordinates:
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IntMolecularCoor Parameters:
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symmetry_tolerance = 1.000000e-05
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simple_tolerance = 1.000000e-03
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coordinate_tolerance = 1.000000e-07
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have_fixed_values = 0
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max_update_steps = 100
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max_update_disp = 0.500000
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have_fixed_values = 0
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Molecular formula: CH2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 C [ 0.0000000000 0.0000000000 -0.1000000000]
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2 H [ -0.0000000000 0.8600000000 0.6000000000]
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3 H [ -0.0000000000 -0.8600000000 0.6000000000]
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12.00000 1.00783 1.00783
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STRE s1 1.10887 1 2 C-H
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STRE s2 1.10887 1 3 C-H
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BEND b1 101.71203 2 1 3 H-C-H
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SymmMolecularCoor Parameters:
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change_coordinates = no
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transform_hessian = yes
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max_kappa2 = 10.000000
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Reference Wavefunction:
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value_accuracy = 5.553751e-09 (1.000000e-08) (computed)
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gradient_accuracy = 0.000000e+00 (1.000000e-06)
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hessian_accuracy = 0.000000e+00 (1.000000e-04)
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Molecular formula: CH2
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molecule<Molecule>: (
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{ n atoms geometry }={
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1 C [ 0.0000000000 0.0000000000 -0.1000000000]
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2 H [ -0.0000000000 0.8600000000 0.6000000000]
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3 H [ -0.0000000000 -0.8600000000 0.6000000000]
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12.00000 1.00783 1.00783
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density_reset_frequency = 10
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level_shift = 0.250000
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4. quart. tr.: 0.00 0.00
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bcast0 socc_sum: 0.00 0.00
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2. quart. tr.: 0.03 0.03
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3. quart. tr.: 0.01 0.01
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bzerofast trans_int1: 0.00 0.00
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bzerofast trans_int2: 0.01 0.01
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compute ecorr: 0.00 0.00
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sum mo_int_do_so_vir: 0.00 0.00
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start thread: 0.32 0.32
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stop thread: 0.00 0.01
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start thread: 0.00 0.00
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stop thread: 0.00 0.00
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End Time: Sat Apr 6 14:13:34 2002