| [0b990d] | 1 |
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| 2 | MPQC: Massively Parallel Quantum Chemistry
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| 3 | Version 2.2.0-alpha
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| 4 |
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| 5 | Machine: i686-pc-linux-gnu
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| 6 | User: cljanss@aros.ca.sandia.gov
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| 7 | Start Time: Tue Aug 5 15:49:21 2003
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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 |
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| 18 | IntCoorGen: generated 3 coordinates.
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| 19 | Forming optimization coordinates:
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| 20 | SymmMolecularCoor::form_variable_coordinates()
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| 21 | expected 3 coordinates
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| 22 | found 2 variable coordinates
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| 23 | found 0 constant coordinates
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| 24 | Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
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| 25 | Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
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| 26 |
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| 27 | CLSCF::init: total charge = 0
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| 28 |
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| 29 | Starting from core Hamiltonian guess
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| 30 |
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| 31 | Using symmetric orthogonalization.
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| 32 | n(basis): 8 0 4 2
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| 33 | Maximum orthogonalization residual = 3.50763
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| 34 | Minimum orthogonalization residual = 0.0574104
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| 35 | docc = [ 3 0 1 1 ]
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| 36 | nbasis = 14
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| 37 |
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| 38 | CLSCF::init: total charge = 0
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| 39 |
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| 40 | Projecting guess wavefunction into the present basis set
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| 41 |
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| 42 | SCF::compute: energy accuracy = 1.0000000e-06
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| 43 |
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| 44 | integral intermediate storage = 519368 bytes
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| 45 | integral cache = 31478952 bytes
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| 46 | nuclear repulsion energy = 9.1571164588
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| 47 |
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| 48 | 4284 integrals
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| 49 | iter 1 energy = -75.6929826973 delta = 2.35942e-01
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| 50 | 4284 integrals
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| 51 | iter 2 energy = -75.9969199201 delta = 5.90609e-02
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| 52 | 4284 integrals
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| 53 | iter 3 energy = -76.0095041153 delta = 1.43489e-02
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| 54 | 4284 integrals
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| 55 | iter 4 energy = -76.0104942081 delta = 5.95029e-03
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| 56 | 4284 integrals
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| 57 | iter 5 energy = -76.0106554883 delta = 1.61684e-03
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| 58 | 4284 integrals
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| 59 | iter 6 energy = -76.0106673002 delta = 6.25926e-04
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| 60 | 4284 integrals
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| 61 | iter 7 energy = -76.0106682882 delta = 2.13656e-04
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| 62 | 4284 integrals
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| 63 | iter 8 energy = -76.0106683083 delta = 3.37517e-05
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| 64 | 4284 integrals
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| 65 | iter 9 energy = -76.0106683092 delta = 6.20338e-06
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| 66 | 4284 integrals
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| 67 | iter 10 energy = -76.0106683092 delta = 1.59873e-06
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| 68 |
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| 69 | HOMO is 1 B2 = -0.504005
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| 70 | LUMO is 4 A1 = 0.218660
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| 71 |
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| 72 | total scf energy = -76.0106683092
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| 73 |
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| 74 | Projecting the guess density.
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| 75 |
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| 76 | The number of electrons in the guess density = 10
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| 77 | Using symmetric orthogonalization.
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| 78 | n(basis): 11 2 7 4
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| 79 | Maximum orthogonalization residual = 3.66509
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| 80 | Minimum orthogonalization residual = 0.0352018
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| 81 | The number of electrons in the projected density = 9.99253
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| 82 |
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| 83 | docc = [ 3 0 1 1 ]
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| 84 | nbasis = 24
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| 85 | Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
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| 86 |
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| 87 | Molecular formula H2O
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| 88 |
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| 89 | MPQC options:
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| 90 | matrixkit = <ReplSCMatrixKit>
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| 91 | filename = mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v
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| 92 | restart_file = mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.ckpt
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| 93 | restart = no
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| 94 | checkpoint = no
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| 95 | savestate = no
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| 96 | do_energy = yes
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| 97 | do_gradient = no
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| 98 | optimize = no
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| 99 | write_pdb = no
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| 100 | print_mole = yes
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| 101 | print_timings = yes
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| 102 |
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| 103 |
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| 104 | SCF::compute: energy accuracy = 1.0000000e-08
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| 105 |
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| 106 | integral intermediate storage = 1604320 bytes
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| 107 | integral cache = 30390880 bytes
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| 108 | nuclear repulsion energy = 9.1571164588
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| 109 |
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| 110 | 31972 integrals
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| 111 | iter 1 energy = -75.9894459794 delta = 1.63329e-01
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| 112 | 31972 integrals
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| 113 | iter 2 energy = -76.0251605458 delta = 1.17686e-02
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| 114 | 31972 integrals
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| 115 | iter 3 energy = -76.0258587095 delta = 1.94237e-03
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| 116 | 31972 integrals
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| 117 | iter 4 energy = -76.0258857767 delta = 4.37784e-04
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| 118 | 31972 integrals
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| 119 | iter 5 energy = -76.0258879700 delta = 1.05751e-04
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| 120 | 31972 integrals
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| 121 | iter 6 energy = -76.0258882354 delta = 4.25530e-05
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| 122 | 31972 integrals
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| 123 | iter 7 energy = -76.0258882399 delta = 5.95052e-06
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| 124 | 31972 integrals
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| 125 | iter 8 energy = -76.0258882402 delta = 2.04017e-06
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| 126 | 31972 integrals
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| 127 | iter 9 energy = -76.0258882403 delta = 3.87937e-07
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| 128 | 31972 integrals
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| 129 | iter 10 energy = -76.0258882403 delta = 5.58911e-08
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| 130 | 31972 integrals
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| 131 | iter 11 energy = -76.0258882403 delta = 1.32442e-08
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| 132 |
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| 133 | HOMO is 1 B2 = -0.491067
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| 134 | LUMO is 4 A1 = 0.185922
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| 135 |
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| 136 | total scf energy = -76.0258882403
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| 137 |
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| 138 | Entered SBS A intermediates evaluator
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| 139 | nproc = 1
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| 140 | Memory available per node: 32000000 Bytes
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| 141 | Static memory used per node: 1746496 Bytes
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| 142 | Total memory used per node: 2308096 Bytes
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| 143 | Memory required for one pass: 2308096 Bytes
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| 144 | Minimum memory required: 1858816 Bytes
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| 145 | Batch size: 5
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| 146 | npass rest nbasis nshell nfuncmax
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| 147 | 1 0 24 11 5
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| 148 | nocc nvir nfzc nfzv
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| 149 | 5 19 0 0
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| 150 | Memory used for integral storage: 1731520 Bytes
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| 151 | Size of global distributed array: 345600 Bytes
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| 152 | Will hold transformed integrals in memory
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| 153 | Beginning pass 1
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| 154 | Begin loop over shells (grt, 1.+2. q.t.)
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| 155 | working on shell pair ( 0 0), 1.5% complete
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| 156 | working on shell pair ( 3 0), 10.6% complete
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| 157 | working on shell pair ( 4 2), 19.7% complete
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| 158 | working on shell pair ( 5 3), 28.8% complete
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| 159 | working on shell pair ( 6 3), 37.9% complete
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| 160 | working on shell pair ( 7 2), 47.0% complete
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| 161 | working on shell pair ( 8 0), 56.1% complete
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| 162 | working on shell pair ( 8 6), 65.2% complete
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| 163 | working on shell pair ( 9 3), 74.2% complete
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| 164 | working on shell pair ( 9 9), 83.3% complete
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| 165 | working on shell pair ( 10 5), 92.4% complete
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| 166 | End of loop over shells
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| 167 | Begin third q.t.
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| 168 | End of third q.t.
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| 169 | Begin fourth q.t.
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| 170 | End of fourth q.t.
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| 171 |
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| 172 | Entered ABS A intermediates evaluator
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| 173 | nproc = 1
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| 174 | Memory available per node: 32000000 Bytes
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| 175 | Static memory used per node: 1766664 Bytes
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| 176 | Total memory used per node: 2048504 Bytes
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| 177 | Memory required for one pass: 2048504 Bytes
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| 178 | Minimum memory required: 1824504 Bytes
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| 179 | Batch size: 5
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| 180 | npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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| 181 | 1 0 24 11 5 41 18 5
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| 182 | nocc nvir nfzc nfzv
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| 183 | 5 19 0 0
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| 184 | Using canonical orthogonalization.
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| 185 | n(basis): 18 4 12 7
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| 186 | Maximum orthogonalization residual = 5.65442
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| 187 | Minimum orthogonalization residual = 0.00288355
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| 188 | Memory used for integral storage: 1738240 Bytes
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| 189 | Size of global distributed array: 164000 Bytes
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| 190 | Will hold transformed integrals in memory
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| 191 | Beginning pass 1
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| 192 | Begin loop over shells (grt, 1.+2. q.t.)
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| 193 | working on shell pair ( 0 0), 0.5% complete
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| 194 | working on shell pair ( 1 1), 10.1% complete
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| 195 | working on shell pair ( 2 2), 19.7% complete
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| 196 | working on shell pair ( 3 3), 29.3% complete
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| 197 | working on shell pair ( 4 4), 38.9% complete
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| 198 | working on shell pair ( 5 5), 48.5% complete
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| 199 | working on shell pair ( 6 6), 58.1% complete
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| 200 | working on shell pair ( 7 7), 67.7% complete
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| 201 | working on shell pair ( 8 8), 77.3% complete
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| 202 | working on shell pair ( 9 9), 86.9% complete
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| 203 | working on shell pair ( 10 10), 96.5% complete
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| 204 | End of loop over shells
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| 205 | Begin fourth q.t.
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| 206 | End of fourth q.t.
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| 207 |
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| 208 | Basis Set completeness diagnostics:
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| 209 | -Tr(V)/Tr(B) for alpha-alpha pairs: 0.069982
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| 210 | -Tr(V)/Tr(B) for alpha-beta pairs: 0.146712
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| 211 |
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| 212 | Alpha-alpha MBPT2-R12/A pair energies:
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| 213 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 214 | ----- ----- ------------ ------------ ------------
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| 215 | 2 1 -0.000022444 -0.004789482 -0.004811925
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| 216 | 3 1 -0.000234727 -0.002097794 -0.002332521
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| 217 | 3 2 -0.003960461 -0.002408720 -0.006369181
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| 218 | 4 1 -0.000264442 -0.003295913 -0.003560354
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| 219 | 4 2 -0.003747485 -0.002769336 -0.006516821
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| 220 | 4 3 -0.012542918 -0.002085151 -0.014628069
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| 221 | 5 1 -0.000289040 -0.003545596 -0.003834636
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| 222 | 5 2 -0.003902777 -0.003157390 -0.007060167
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| 223 | 5 3 -0.013243015 -0.002184662 -0.015427676
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| 224 | 5 4 -0.013233124 -0.002632043 -0.015865167
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| 225 |
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| 226 | Alpha-beta MBPT2-R12/A pair energies:
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| 227 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 228 | ----- ----- ------------ ------------ ------------
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| 229 | 1 1 -0.000427901 -0.217279931 -0.217707833
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| 230 | 1 2 -0.000129905 -0.014259062 -0.014388967
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| 231 | 1 3 -0.000116259 -0.001988177 -0.002104436
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| 232 | 1 4 -0.000149795 -0.004624395 -0.004774190
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| 233 | 1 5 -0.000151731 -0.003661184 -0.003812915
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| 234 | 2 1 -0.000129905 -0.014259062 -0.014388967
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| 235 | 2 2 -0.008947046 -0.012530345 -0.021477390
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| 236 | 2 3 -0.007126329 -0.006180880 -0.013307209
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| 237 | 2 4 -0.005670300 -0.006398620 -0.012068920
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| 238 | 2 5 -0.005513297 -0.007379313 -0.012892611
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| 239 | 3 1 -0.000116259 -0.001988177 -0.002104436
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| 240 | 3 2 -0.007126329 -0.006180880 -0.013307209
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| 241 | 3 3 -0.019751020 -0.006854538 -0.026605558
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| 242 | 3 4 -0.009497153 -0.002357346 -0.011854499
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| 243 | 3 5 -0.007762950 -0.003392967 -0.011155917
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| 244 | 4 1 -0.000149795 -0.004624395 -0.004774190
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| 245 | 4 2 -0.005670300 -0.006398620 -0.012068920
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| 246 | 4 3 -0.009497153 -0.002357346 -0.011854499
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| 247 | 4 4 -0.017329041 -0.010470319 -0.027799360
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| 248 | 4 5 -0.008329162 -0.004582633 -0.012911794
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| 249 | 5 1 -0.000151731 -0.003661184 -0.003812915
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| 250 | 5 2 -0.005513297 -0.007379313 -0.012892611
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| 251 | 5 3 -0.007762950 -0.003392967 -0.011155917
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| 252 | 5 4 -0.008329162 -0.004582633 -0.012911794
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| 253 | 5 5 -0.016925640 -0.010487241 -0.027412881
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| 254 |
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| 255 | RHF energy [au]: -76.025888240260
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| 256 | MP2 correlation energy [au]: -0.203714841798
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| 257 | (MBPT2)-R12/ A correlation energy [au]: -0.396237616291
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| 258 | MBPT2-R12/ A correlation energy [au]: -0.599952458089
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| 259 | MBPT2-R12/ A energy [au]: -76.625840698349
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| 260 |
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| 261 |
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| 262 | Alpha-alpha MBPT2-R12/A' pair energies:
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| 263 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 264 | ----- ----- ------------ ------------ ------------
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| 265 | 2 1 -0.000022444 -0.004790215 -0.004812658
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| 266 | 3 1 -0.000234727 -0.002182271 -0.002416998
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| 267 | 3 2 -0.003960461 -0.001462394 -0.005422855
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| 268 | 4 1 -0.000264442 -0.003330088 -0.003594530
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| 269 | 4 2 -0.003747485 -0.001246146 -0.004993631
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| 270 | 4 3 -0.012542918 -0.002003630 -0.014546548
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| 271 | 5 1 -0.000289040 -0.003540823 -0.003829864
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| 272 | 5 2 -0.003902777 -0.002125789 -0.006028566
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| 273 | 5 3 -0.013243015 -0.002184662 -0.015427676
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| 274 | 5 4 -0.013233124 -0.002588991 -0.015822115
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| 275 |
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| 276 | Alpha-beta MBPT2-R12/A' pair energies:
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| 277 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 278 | ----- ----- ------------ ------------ ------------
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| 279 | 1 1 -0.000427901 -0.106592972 -0.107020873
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| 280 | 1 2 -0.000129905 -0.010361466 -0.010491371
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| 281 | 1 3 -0.000116259 -0.001848395 -0.001964654
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| 282 | 1 4 -0.000149795 -0.003716307 -0.003866102
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| 283 | 1 5 -0.000151731 -0.003282943 -0.003434674
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| 284 | 2 1 -0.000129905 -0.010361466 -0.010491371
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| 285 | 2 2 -0.008947046 -0.003873929 -0.012820975
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| 286 | 2 3 -0.007126329 -0.005234571 -0.012360900
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| 287 | 2 4 -0.005670300 -0.004894077 -0.010564377
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| 288 | 2 5 -0.005513297 -0.002593984 -0.008107281
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| 289 | 3 1 -0.000116259 -0.001848395 -0.001964654
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| 290 | 3 2 -0.007126329 -0.005234571 -0.012360900
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| 291 | 3 3 -0.019751020 -0.005034620 -0.024785640
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| 292 | 3 4 -0.009497153 -0.002317181 -0.011814334
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| 293 | 3 5 -0.007762950 -0.003392967 -0.011155917
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| 294 | 4 1 -0.000149795 -0.003716307 -0.003866102
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| 295 | 4 2 -0.005670300 -0.004894077 -0.010564377
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| 296 | 4 3 -0.009497153 -0.002317181 -0.011814334
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| 297 | 4 4 -0.017329041 -0.006276002 -0.023605042
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| 298 | 4 5 -0.008329162 -0.004258780 -0.012587941
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| 299 | 5 1 -0.000151731 -0.003282943 -0.003434674
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| 300 | 5 2 -0.005513297 -0.002593984 -0.008107281
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| 301 | 5 3 -0.007762950 -0.003392967 -0.011155917
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| 302 | 5 4 -0.008329162 -0.004258780 -0.012587941
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| 303 | 5 5 -0.016925640 -0.007875560 -0.024801200
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| 304 |
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| 305 | RHF energy [au]: -76.025888240260
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| 306 | MP2 correlation energy [au]: -0.203714841798
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| 307 | (MBPT2)-R12/A' correlation energy [au]: -0.238909435390
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| 308 | MBPT2-R12/A' correlation energy [au]: -0.442624277188
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| 309 | MBPT2-R12/A' energy [au]: -76.468512517449
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| 310 |
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| 311 | Value of the MolecularEnergy: -76.4685125174
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| 312 |
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| 313 | MBPT2_R12:
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| 314 | Standard Approximation: A'
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| 315 | Spin-adapted algorithm: false
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| 316 | Transformed Integrals file: /tmp/r12ints.dat
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| 317 |
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| 318 | Auxiliary Basis:
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| 319 | GaussianBasisSet:
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| 320 | nbasis = 41
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| 321 | nshell = 18
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| 322 | nprim = 31
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| 323 | name = "aug-cc-pVDZ"
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| 324 |
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| 325 | MBPT2:
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| 326 | Function Parameters:
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| 327 | value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
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| 328 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 329 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 330 |
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| 331 | Molecular Coordinates:
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| 332 | IntMolecularCoor Parameters:
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| 333 | update_bmat = no
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| 334 | scale_bonds = 1
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| 335 | scale_bends = 1
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| 336 | scale_tors = 1
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| 337 | scale_outs = 1
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| 338 | symmetry_tolerance = 1.000000e-05
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| 339 | simple_tolerance = 1.000000e-03
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| 340 | coordinate_tolerance = 1.000000e-07
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| 341 | have_fixed_values = 0
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| 342 | max_update_steps = 100
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| 343 | max_update_disp = 0.500000
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| 344 | have_fixed_values = 0
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| 345 |
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| 346 | Molecular formula: H2O
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| 347 | molecule<Molecule>: (
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| 348 | symmetry = c2v
|
|---|
| 349 | unit = "angstrom"
|
|---|
| 350 | { n atoms geometry }={
|
|---|
| 351 | 1 O [ 0.0000000000 0.0000000000 0.3693729440]
|
|---|
| 352 | 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
|
|---|
| 353 | 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
|
|---|
| 354 | }
|
|---|
| 355 | )
|
|---|
| 356 | Atomic Masses:
|
|---|
| 357 | 15.99491 1.00783 1.00783
|
|---|
| 358 |
|
|---|
| 359 | Bonds:
|
|---|
| 360 | STRE s1 0.96000 1 2 O-H
|
|---|
| 361 | STRE s2 0.96000 1 3 O-H
|
|---|
| 362 | Bends:
|
|---|
| 363 | BEND b1 109.50000 2 1 3 H-O-H
|
|---|
| 364 |
|
|---|
| 365 | SymmMolecularCoor Parameters:
|
|---|
| 366 | change_coordinates = no
|
|---|
| 367 | transform_hessian = yes
|
|---|
| 368 | max_kappa2 = 10.000000
|
|---|
| 369 |
|
|---|
| 370 | GaussianBasisSet:
|
|---|
| 371 | nbasis = 24
|
|---|
| 372 | nshell = 11
|
|---|
| 373 | nprim = 24
|
|---|
| 374 | name = "cc-pVDZ"
|
|---|
| 375 | Reference Wavefunction:
|
|---|
| 376 | Function Parameters:
|
|---|
| 377 | value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
|
|---|
| 378 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 379 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 380 |
|
|---|
| 381 | Molecule:
|
|---|
| 382 | Molecular formula: H2O
|
|---|
| 383 | molecule<Molecule>: (
|
|---|
| 384 | symmetry = c2v
|
|---|
| 385 | unit = "angstrom"
|
|---|
| 386 | { n atoms geometry }={
|
|---|
| 387 | 1 O [ 0.0000000000 0.0000000000 0.3693729440]
|
|---|
| 388 | 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
|
|---|
| 389 | 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
|
|---|
| 390 | }
|
|---|
| 391 | )
|
|---|
| 392 | Atomic Masses:
|
|---|
| 393 | 15.99491 1.00783 1.00783
|
|---|
| 394 |
|
|---|
| 395 | GaussianBasisSet:
|
|---|
| 396 | nbasis = 24
|
|---|
| 397 | nshell = 11
|
|---|
| 398 | nprim = 24
|
|---|
| 399 | name = "cc-pVDZ"
|
|---|
| 400 | SCF Parameters:
|
|---|
| 401 | maxiter = 40
|
|---|
| 402 | density_reset_frequency = 10
|
|---|
| 403 | savestate_iter = 0
|
|---|
| 404 | savestate_frequency = 1
|
|---|
| 405 | level_shift = 0.000000
|
|---|
| 406 |
|
|---|
| 407 | CLSCF Parameters:
|
|---|
| 408 | charge = 0
|
|---|
| 409 | ndocc = 5
|
|---|
| 410 | docc = [ 3 0 1 1 ]
|
|---|
| 411 |
|
|---|
| 412 |
|
|---|
| 413 | The following keywords in "mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.in" were ignored:
|
|---|
| 414 | mpqc:mole:reference:guess_wavefunction:multiplicity
|
|---|
| 415 | mpqc:mole:reference:multiplicity
|
|---|
| 416 |
|
|---|
| 417 | CPU Wall
|
|---|
| 418 | mpqc: 2.58 2.63
|
|---|
| 419 | calc: 2.32 2.37
|
|---|
| 420 | mp2-r12/a energy: 2.32 2.37
|
|---|
| 421 | mp2-r12/a pair energies: 0.00 0.00
|
|---|
| 422 | mp2-r12/a' pair energies: 0.04 0.03
|
|---|
| 423 | r12a-abs-mem: 0.81 0.83
|
|---|
| 424 | mp2-r12/a passes: 0.79 0.81
|
|---|
| 425 | 4. q.t.: 0.00 0.00
|
|---|
| 426 | MO ints store: 0.00 0.00
|
|---|
| 427 | grt+1.qt+2.qt: 0.79 0.81
|
|---|
| 428 | mp2-r12a intermeds: 0.00 0.00
|
|---|
| 429 | MO ints contraction: 0.00 0.00
|
|---|
| 430 | MO ints retrieve: 0.00 0.00
|
|---|
| 431 | r12a-sbs-mem: 0.39 0.40
|
|---|
| 432 | mp2-r12/a passes: 0.38 0.39
|
|---|
| 433 | 3. q.t.: 0.00 0.00
|
|---|
| 434 | 4. q.t.: 0.00 0.00
|
|---|
| 435 | MO ints store: 0.00 0.00
|
|---|
| 436 | compute emp2: 0.00 0.00
|
|---|
| 437 | grt+1.qt+2.qt: 0.37 0.38
|
|---|
| 438 | mp2-r12a intermeds: 0.01 0.01
|
|---|
| 439 | MO ints contraction: 0.01 0.01
|
|---|
| 440 | MO ints retrieve: 0.00 0.00
|
|---|
| 441 | vector: 1.08 1.10
|
|---|
| 442 | density: 0.00 0.00
|
|---|
| 443 | evals: 0.01 0.00
|
|---|
| 444 | extrap: 0.01 0.01
|
|---|
| 445 | fock: 1.06 1.08
|
|---|
| 446 | accum: 0.00 0.00
|
|---|
| 447 | ao_gmat: 1.02 1.04
|
|---|
| 448 | start thread: 1.02 1.04
|
|---|
| 449 | stop thread: 0.00 0.00
|
|---|
| 450 | init pmax: 0.00 0.00
|
|---|
| 451 | local data: 0.00 0.00
|
|---|
| 452 | setup: 0.02 0.02
|
|---|
| 453 | sum: 0.00 0.00
|
|---|
| 454 | symm: 0.02 0.02
|
|---|
| 455 | input: 0.26 0.26
|
|---|
| 456 | vector: 0.16 0.16
|
|---|
| 457 | density: 0.00 0.00
|
|---|
| 458 | evals: 0.00 0.00
|
|---|
| 459 | extrap: 0.01 0.00
|
|---|
| 460 | fock: 0.15 0.15
|
|---|
| 461 | accum: 0.00 0.00
|
|---|
| 462 | ao_gmat: 0.13 0.13
|
|---|
| 463 | start thread: 0.13 0.13
|
|---|
| 464 | stop thread: 0.00 0.00
|
|---|
| 465 | init pmax: 0.00 0.00
|
|---|
| 466 | local data: 0.00 0.00
|
|---|
| 467 | setup: 0.01 0.01
|
|---|
| 468 | sum: 0.00 0.00
|
|---|
| 469 | symm: 0.01 0.01
|
|---|
| 470 |
|
|---|
| 471 | End Time: Tue Aug 5 15:49:24 2003
|
|---|
| 472 |
|
|---|
