| 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.3.0-alpha
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@n65
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| 7 | Start Time: Sun Jan 9 18:49:14 2005
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| 8 |
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| 9 | Using ProcMessageGrp for message passing (number of nodes = 1).
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| 10 | Using PthreadThreadGrp for threading (number of threads = 1).
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| 11 | Using ProcMemoryGrp for distributed shared memory.
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| 12 | Total number of processors = 1
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| 13 |
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| 14 | Using IntegralV3 by default for molecular integrals evaluation
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| 15 |
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| 16 | Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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| 17 | Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
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| 18 |
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| 19 | CLSCF::init: total charge = 0
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| 20 |
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| 21 | Starting from core Hamiltonian guess
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| 22 |
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| 23 | Using symmetric orthogonalization.
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| 24 | n(basis): 4 0 2 1
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| 25 | Maximum orthogonalization residual = 1.9104
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| 26 | Minimum orthogonalization residual = 0.344888
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| 27 | docc = [ 3 0 1 1 ]
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| 28 | nbasis = 7
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| 29 |
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| 30 | Molecular formula H2O
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| 31 |
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| 32 | MPQC options:
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| 33 | matrixkit = <ReplSCMatrixKit>
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| 34 | filename = ckpt_0mp2
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| 35 | restart_file = ckpt_0mp2.ckpt
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| 36 | restart = no
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| 37 | checkpoint = yes
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| 38 | savestate = yes
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| 39 | do_energy = yes
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| 40 | do_gradient = no
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| 41 | optimize = no
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| 42 | write_pdb = no
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| 43 | print_mole = yes
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| 44 | print_timings = yes
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| 45 |
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| 46 |
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| 47 | Entered memgrp based MP2 routine
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| 48 | nproc = 1
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| 49 | Memory available per node: 16000000 Bytes
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| 50 | Static memory used per node: 840 Bytes
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| 51 | Total memory used per node: 19720 Bytes
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| 52 | Memory required for one pass: 19720 Bytes
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| 53 | Minimum memory required: 8072 Bytes
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| 54 | Batch size: 5
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| 55 | npass rest nbasis nshell nfuncmax
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| 56 | 1 0 7 4 4
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| 57 | nocc nvir nfzc nfzv
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| 58 | 5 2 0 0
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| 59 |
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| 60 | SCF::compute: energy accuracy = 1.0000000e-08
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| 61 |
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| 62 | integral intermediate storage = 15938 bytes
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| 63 | integral cache = 15983614 bytes
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| 64 | nuclear repulsion energy = 9.1571164826
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| 65 |
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| 66 | 565 integrals
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| 67 | iter 1 energy = -74.6468200605 delta = 7.47315e-01
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| 68 | 565 integrals
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| 69 | iter 2 energy = -74.9403205737 delta = 2.28186e-01
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| 70 | 565 integrals
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| 71 | iter 3 energy = -74.9595588686 delta = 6.73664e-02
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| 72 | 565 integrals
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| 73 | iter 4 energy = -74.9606496992 delta = 1.99313e-02
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| 74 | 565 integrals
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| 75 | iter 5 energy = -74.9607021278 delta = 4.63824e-03
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| 76 | 565 integrals
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| 77 | iter 6 energy = -74.9607024807 delta = 3.51696e-04
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| 78 | 565 integrals
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| 79 | iter 7 energy = -74.9607024819 delta = 2.28520e-05
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| 80 | 565 integrals
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| 81 | iter 8 energy = -74.9607024819 delta = 1.57221e-07
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| 82 |
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| 83 | HOMO is 1 B2 = -0.386942
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| 84 | LUMO is 4 A1 = 0.592900
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| 85 |
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| 86 | total scf energy = -74.9607024819
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| 87 |
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| 88 | Memory used for integral intermediates: 15938 Bytes
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| 89 | Memory used for integral storage: 15964342 Bytes
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| 90 | Size of global distributed array: 9800 Bytes
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| 91 | Beginning pass 1
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| 92 | Begin loop over shells (erep, 1.+2. q.t.)
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| 93 | working on shell pair ( 0 0), 0.000% complete (0 of 10)
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| 94 | working on shell pair ( 1 0), 10.000% complete (1 of 10)
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| 95 | working on shell pair ( 1 1), 20.000% complete (2 of 10)
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| 96 | working on shell pair ( 2 0), 30.000% complete (3 of 10)
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| 97 | working on shell pair ( 2 1), 40.000% complete (4 of 10)
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| 98 | working on shell pair ( 2 2), 50.000% complete (5 of 10)
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| 99 | working on shell pair ( 3 0), 60.000% complete (6 of 10)
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| 100 | working on shell pair ( 3 1), 70.000% complete (7 of 10)
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| 101 | working on shell pair ( 3 2), 80.000% complete (8 of 10)
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| 102 | working on shell pair ( 3 3), 90.000% complete (9 of 10)
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| 103 | End of loop over shells
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| 104 | Begin third q.t.
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| 105 | End of third q.t.
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| 106 | Begin fourth q.t.
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| 107 | End of fourth q.t.
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| 108 |
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| 109 | Largest first order coefficients (unique):
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| 110 | 1 -0.05481866 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
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| 111 | 2 -0.03186323 3 A1 3 A1 -> 4 A1 4 A1 (+-+-)
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| 112 | 3 -0.03140095 3 A1 1 B1 -> 4 A1 2 B1 (+-+-)
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| 113 | 4 -0.03056878 1 B1 1 B1 -> 4 A1 4 A1 (+-+-)
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| 114 | 5 -0.02802046 3 A1 3 A1 -> 2 B1 2 B1 (+-+-)
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| 115 | 6 -0.02720709 2 A1 2 A1 -> 4 A1 4 A1 (+-+-)
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| 116 | 7 0.02397865 1 B1 2 A1 -> 2 B1 4 A1 (+-+-)
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| 117 | 8 0.02153057 3 A1 2 A1 -> 4 A1 4 A1 (+-+-)
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| 118 | 9 -0.01973867 1 B2 1 B2 -> 4 A1 4 A1 (+-+-)
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| 119 | 10 -0.01868584 3 A1 1 B1 -> 2 B1 4 A1 (+-+-)
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| 120 |
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| 121 | RHF energy [au]: -74.960702481928
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| 122 | MP2 correlation energy [au]: -0.035043444533
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| 123 | MP2 energy [au]: -74.995745926461
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| 124 | Value of the MolecularEnergy: -74.9957459265
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| 125 |
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| 126 | MBPT2:
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| 127 | Function Parameters:
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| 128 | value_accuracy = 1.868197e-07 (1.000000e-06) (computed)
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| 129 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 130 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 131 |
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| 132 | Molecule:
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| 133 | Molecular formula: H2O
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| 134 | molecule<Molecule>: (
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| 135 | symmetry = c2v
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| 136 | unit = "angstrom"
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| 137 | { n atoms geometry }={
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| 138 | 1 O [ 0.0000000000 0.0000000000 0.3693729400]
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| 139 | 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
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| 140 | 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
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| 141 | }
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| 142 | )
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| 143 | Atomic Masses:
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| 144 | 15.99491 1.00783 1.00783
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| 145 |
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| 146 | GaussianBasisSet:
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| 147 | nbasis = 7
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| 148 | nshell = 4
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| 149 | nprim = 12
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| 150 | name = "STO-3G"
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| 151 | Reference Wavefunction:
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| 152 | Function Parameters:
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| 153 | value_accuracy = 1.868197e-09 (1.000000e-08) (computed)
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| 154 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 155 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 156 |
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| 157 | Molecule:
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| 158 | Molecular formula: H2O
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| 159 | molecule<Molecule>: (
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| 160 | symmetry = c2v
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| 161 | unit = "angstrom"
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| 162 | { n atoms geometry }={
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| 163 | 1 O [ 0.0000000000 0.0000000000 0.3693729400]
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| 164 | 2 H [ 0.7839759000 0.0000000000 -0.1846864700]
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| 165 | 3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
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| 166 | }
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| 167 | )
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| 168 | Atomic Masses:
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| 169 | 15.99491 1.00783 1.00783
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| 170 |
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| 171 | GaussianBasisSet:
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| 172 | nbasis = 7
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| 173 | nshell = 4
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| 174 | nprim = 12
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| 175 | name = "STO-3G"
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| 176 | SCF Parameters:
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| 177 | maxiter = 40
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| 178 | density_reset_frequency = 10
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| 179 | level_shift = 0.000000
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| 180 |
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| 181 | CLSCF Parameters:
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| 182 | charge = 0
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| 183 | ndocc = 5
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| 184 | docc = [ 3 0 1 1 ]
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| 185 |
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| 186 |
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| 187 | CPU Wall
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| 188 | mpqc: 0.07 0.11
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| 189 | calc: 0.03 0.03
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| 190 | mp2-mem: 0.03 0.03
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| 191 | mp2 passes: 0.01 0.00
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| 192 | 3. q.t.: 0.00 0.00
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| 193 | 4. q.t.: 0.00 0.00
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| 194 | compute ecorr: 0.00 0.00
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| 195 | divide (ia|jb)'s: 0.00 0.00
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| 196 | erep+1.qt+2.qt: 0.01 0.00
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| 197 | vector: 0.02 0.02
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| 198 | density: 0.01 0.00
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| 199 | evals: 0.00 0.00
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| 200 | extrap: 0.00 0.01
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| 201 | fock: 0.01 0.01
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| 202 | accum: 0.00 0.00
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| 203 | ao_gmat: 0.00 0.00
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| 204 | start thread: 0.00 0.00
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| 205 | stop thread: 0.00 0.00
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| 206 | init pmax: 0.00 0.00
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| 207 | local data: 0.00 0.00
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| 208 | setup: 0.01 0.00
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| 209 | sum: 0.00 0.00
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| 210 | symm: 0.00 0.00
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| 211 | input: 0.04 0.06
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| 212 |
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| 213 | End Time: Sun Jan 9 18:49:14 2005
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| 214 |
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