| 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: Thu Aug 7 17:30:18 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 | Molecule: setting point group to d2h
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| 18 | WARNING: two unbound groups of atoms
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| 19 | consider using extra_bonds input
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| 20 |
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| 21 | adding bond between 1 and 2
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| 22 |
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| 23 | IntCoorGen: generated 1 coordinates.
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| 24 | Forming optimization coordinates:
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| 25 | SymmMolecularCoor::form_variable_coordinates()
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| 26 | expected 0 coordinates
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| 27 | found 1 variable coordinates
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| 28 | found 0 constant coordinates
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| 29 | Reading file /home/cljanss/src/SC/lib/basis/cc-pvtz.kv.
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| 30 | Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
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| 31 |
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| 32 | CLSCF::init: total charge = 0
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| 33 |
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| 34 | Starting from core Hamiltonian guess
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| 35 |
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| 36 | Using symmetric orthogonalization.
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| 37 | n(basis): 6 0 2 2 0 6 2 2
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| 38 | Maximum orthogonalization residual = 2.48511
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| 39 | Minimum orthogonalization residual = 0.051287
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| 40 | docc = [ 3 0 1 1 0 3 1 1 ]
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| 41 | nbasis = 20
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| 42 |
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| 43 | CLSCF::init: total charge = 0
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| 44 |
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| 45 | Projecting guess wavefunction into the present basis set
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| 46 |
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| 47 | SCF::compute: energy accuracy = 1.0000000e-06
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| 48 |
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| 49 | integral intermediate storage = 959288 bytes
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| 50 | integral cache = 31037352 bytes
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| 51 | nuclear repulsion energy = 13.2294312250
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| 52 |
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| 53 | 13009 integrals
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| 54 | iter 1 energy = -252.7634629761 delta = 2.97136e-01
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| 55 | 13009 integrals
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| 56 | iter 2 energy = -257.0370876104 delta = 1.09021e-01
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| 57 | 13009 integrals
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| 58 | iter 3 energy = -257.0432373325 delta = 1.12627e-02
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| 59 | 13009 integrals
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| 60 | iter 4 energy = -257.0445247364 delta = 4.83949e-03
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| 61 | 13009 integrals
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| 62 | iter 5 energy = -257.0447095061 delta = 1.26965e-03
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| 63 | 13009 integrals
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| 64 | iter 6 energy = -257.0447095249 delta = 1.58571e-05
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| 65 | 13009 integrals
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| 66 | iter 7 energy = -257.0447095260 delta = 3.65216e-06
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| 67 |
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| 68 | HOMO is 3 B1u = -0.843668
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| 69 | LUMO is 4 Ag = 1.256348
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| 70 |
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| 71 | total scf energy = -257.0447095260
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| 72 |
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| 73 | Projecting the guess density.
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| 74 |
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| 75 | The number of electrons in the guess density = 20
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| 76 | Using symmetric orthogonalization.
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| 77 | n(basis): 13 3 7 7 3 13 7 7
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| 78 | Maximum orthogonalization residual = 2.21515
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| 79 | Minimum orthogonalization residual = 0.0426604
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| 80 | The number of electrons in the projected density = 19.9994
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| 81 |
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| 82 | docc = [ 3 0 1 1 0 3 1 1 ]
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| 83 | nbasis = 60
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| 84 | Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvtz.kv.
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| 85 |
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| 86 | Molecular formula Ne2
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| 87 |
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| 88 | MPQC options:
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| 89 | matrixkit = <ReplSCMatrixKit>
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| 90 | filename = mbpt_mp2r12_ne2_tz
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| 91 | restart_file = mbpt_mp2r12_ne2_tz.ckpt
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| 92 | restart = no
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| 93 | checkpoint = no
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| 94 | savestate = no
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| 95 | do_energy = yes
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| 96 | do_gradient = no
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| 97 | optimize = no
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| 98 | write_pdb = no
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| 99 | print_mole = yes
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| 100 | print_timings = yes
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| 101 |
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| 102 |
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| 103 | SCF::compute: energy accuracy = 1.0000000e-08
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| 104 |
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| 105 | integral intermediate storage = 2028280 bytes
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| 106 | integral cache = 29942440 bytes
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| 107 | nuclear repulsion energy = 13.2294312250
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| 108 |
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| 109 | 956892 integrals
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| 110 | iter 1 energy = -257.0616414261 delta = 8.49687e-02
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| 111 | 956892 integrals
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| 112 | iter 2 energy = -257.0637140245 delta = 1.84855e-03
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| 113 | 956892 integrals
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| 114 | iter 3 energy = -257.0637239355 delta = 1.24417e-04
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| 115 | 956892 integrals
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| 116 | iter 4 energy = -257.0637246470 delta = 2.23547e-05
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| 117 | 956892 integrals
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| 118 | iter 5 energy = -257.0637247553 delta = 5.95508e-06
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| 119 | 956892 integrals
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| 120 | iter 6 energy = -257.0637247556 delta = 5.35576e-07
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| 121 |
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| 122 | HOMO is 3 B1u = -0.845157
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| 123 | LUMO is 4 Ag = 1.092828
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| 124 |
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| 125 | total scf energy = -257.0637247556
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| 126 | NOTE: There are degenerate orbitals within an irrep. This will make
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| 127 | some diagnostics, such as the largest amplitude, nonunique.
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| 128 | NOTE: There are degenerate orbitals within an irrep. This will make
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| 129 | some diagnostics, such as the largest amplitude, nonunique.
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| 130 |
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| 131 | Entered SBS A intermediates evaluator
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| 132 | nproc = 1
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| 133 | Memory available per node: 32000000 Bytes
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| 134 | Static memory used per node: 3015568 Bytes
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| 135 | Total memory used per node: 10399888 Bytes
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| 136 | Memory required for one pass: 10399888 Bytes
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| 137 | Minimum memory required: 3938608 Bytes
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| 138 | Batch size: 8
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| 139 | npass rest nbasis nshell nfuncmax
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| 140 | 1 0 60 18 7
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| 141 | nocc nvir nfzc nfzv
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| 142 | 10 50 2 0
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| 143 | Memory used for integral storage: 2906768 Bytes
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| 144 | Size of global distributed array: 5529600 Bytes
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| 145 | Will hold transformed integrals in memory
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| 146 | Beginning pass 1
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| 147 | Begin loop over shells (grt, 1.+2. q.t.)
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| 148 | working on shell pair ( 0 0), 0.6% complete
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| 149 | working on shell pair ( 5 2), 10.5% complete
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| 150 | working on shell pair ( 7 6), 20.5% complete
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| 151 | working on shell pair ( 9 6), 30.4% complete
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| 152 | working on shell pair ( 11 2), 40.4% complete
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| 153 | working on shell pair ( 12 7), 50.3% complete
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| 154 | working on shell pair ( 13 11), 60.2% complete
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| 155 | working on shell pair ( 14 14), 70.2% complete
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| 156 | working on shell pair ( 16 0), 80.1% complete
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| 157 | working on shell pair ( 17 0), 90.1% complete
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| 158 | working on shell pair ( 17 17), 100.0% complete
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| 159 | End of loop over shells
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| 160 | Begin third q.t.
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| 161 | End of third q.t.
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| 162 | Begin fourth q.t.
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| 163 | End of fourth q.t.
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| 164 |
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| 165 | Entered ABS A intermediates evaluator
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| 166 | nproc = 1
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| 167 | Memory available per node: 32000000 Bytes
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| 168 | Static memory used per node: 3094800 Bytes
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| 169 | Total memory used per node: 5864960 Bytes
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| 170 | Memory required for one pass: 5864960 Bytes
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| 171 | Minimum memory required: 3448000 Bytes
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| 172 | Batch size: 8
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| 173 | npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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| 174 | 1 0 60 18 7 92 26 7
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| 175 | nocc nvir nfzc nfzv
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| 176 | 10 50 2 0
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| 177 | Using canonical orthogonalization.
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| 178 | n(basis): 19 5 11 11 5 19 11 11
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| 179 | Maximum orthogonalization residual = 2.67573
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| 180 | Minimum orthogonalization residual = 0.0271252
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| 181 | Memory used for integral storage: 2918288 Bytes
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| 182 | Size of global distributed array: 1884160 Bytes
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| 183 | Will hold transformed integrals in memory
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| 184 | Beginning pass 1
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| 185 | Begin loop over shells (grt, 1.+2. q.t.)
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| 186 | working on shell pair ( 0 0), 0.2% complete
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| 187 | working on shell pair ( 1 20), 10.0% complete
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| 188 | working on shell pair ( 3 14), 19.9% complete
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| 189 | working on shell pair ( 5 8), 29.7% complete
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| 190 | working on shell pair ( 7 2), 39.5% complete
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| 191 | working on shell pair ( 8 22), 49.4% complete
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| 192 | working on shell pair ( 10 16), 59.2% complete
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| 193 | working on shell pair ( 12 10), 69.0% complete
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| 194 | working on shell pair ( 14 4), 78.8% complete
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| 195 | working on shell pair ( 15 24), 88.7% complete
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| 196 | working on shell pair ( 17 18), 98.5% complete
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| 197 | End of loop over shells
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| 198 | Begin fourth q.t.
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| 199 | End of fourth q.t.
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| 200 |
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| 201 | Basis Set completeness diagnostics:
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| 202 | -Tr(V)/Tr(B) for alpha-alpha pairs: 0.048017
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| 203 | -Tr(V)/Tr(B) for alpha-beta pairs: 0.109657
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| 204 |
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| 205 | Alpha-alpha MBPT2-R12/A pair energies:
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| 206 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 207 | ----- ----- ------------ ------------ ------------
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| 208 | 2 1 -0.000000025 -0.000000046 -0.000000071
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| 209 | 3 1 -0.002521679 -0.000317732 -0.002839412
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| 210 | 3 2 -0.002521878 -0.000317755 -0.002839632
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| 211 | 4 1 -0.002523304 -0.000319910 -0.002843214
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| 212 | 4 2 -0.002523437 -0.000319796 -0.002843233
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| 213 | 4 3 -0.009022240 -0.000312787 -0.009335026
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| 214 | 5 1 -0.002523304 -0.000319910 -0.002843214
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| 215 | 5 2 -0.002523437 -0.000319796 -0.002843233
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| 216 | 5 3 -0.009022240 -0.000312787 -0.009335026
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| 217 | 5 4 -0.009027521 -0.000312618 -0.009340139
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| 218 | 6 1 -0.002523536 -0.000319182 -0.002842719
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| 219 | 6 2 -0.002523661 -0.000319043 -0.002842703
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| 220 | 6 3 -0.009023040 -0.000311690 -0.009334730
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| 221 | 6 4 -0.000000483 -0.000001581 -0.000002063
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| 222 | 6 5 -0.009028282 -0.000311733 -0.009340015
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| 223 | 7 1 -0.002523536 -0.000319182 -0.002842719
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| 224 | 7 2 -0.002523661 -0.000319043 -0.002842703
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| 225 | 7 3 -0.009023040 -0.000311690 -0.009334730
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| 226 | 7 4 -0.009028282 -0.000311733 -0.009340015
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| 227 | 7 5 -0.000000483 -0.000001581 -0.000002063
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| 228 | 7 6 -0.009029013 -0.000310867 -0.009339880
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| 229 | 8 1 -0.002525223 -0.000316973 -0.002842196
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| 230 | 8 2 -0.002525318 -0.000316667 -0.002841985
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| 231 | 8 3 -0.000001269 -0.000006401 -0.000007670
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| 232 | 8 4 -0.009033817 -0.000310655 -0.009344472
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| 233 | 8 5 -0.009033817 -0.000310655 -0.009344472
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| 234 | 8 6 -0.009034547 -0.000309773 -0.009344321
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| 235 | 8 7 -0.009034547 -0.000309773 -0.009344321
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| 236 |
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| 237 | Alpha-beta MBPT2-R12/A pair energies:
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| 238 | i j mp2(ij) r12(ij) mp2-r12(ij)
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| 239 | ----- ----- ------------ ------------ ------------
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| 240 | 1 1 -0.004782085 -0.000832435 -0.005614520
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| 241 | 1 2 -0.004782175 -0.000832351 -0.005614527
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| 242 | 1 3 -0.004198950 -0.000969198 -0.005168148
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| 243 | 1 4 -0.004201346 -0.000968661 -0.005170007
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| 244 | 1 5 -0.004201346 -0.000968661 -0.005170007
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| 245 | 1 6 -0.004201682 -0.000968079 -0.005169761
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| 246 | 1 7 -0.004201682 -0.000968079 -0.005169761
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| 247 | 1 8 -0.004204120 -0.000969099 -0.005173218
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| 248 | 2 1 -0.004782175 -0.000832351 -0.005614527
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| 249 | 2 2 -0.004782272 -0.000832365 -0.005614637
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| 250 | 2 3 -0.004199078 -0.000969067 -0.005168145
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| 251 | 2 4 -0.004201477 -0.000968598 -0.005170075
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| 252 | 2 5 -0.004201477 -0.000968598 -0.005170075
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| 253 | 2 6 -0.004201813 -0.000968017 -0.005169831
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| 254 | 2 7 -0.004201813 -0.000968017 -0.005169831
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| 255 | 2 8 -0.004204251 -0.000968971 -0.005173222
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| 256 | 3 1 -0.004198950 -0.000969198 -0.005168148
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| 257 | 3 2 -0.004199078 -0.000969067 -0.005168145
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| 258 | 3 3 -0.011069281 -0.001266825 -0.012336106
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| 259 | 3 4 -0.005708562 -0.000635445 -0.006344008
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| 260 | 3 5 -0.005708562 -0.000635445 -0.006344008
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| 261 | 3 6 -0.005709013 -0.000634715 -0.006343728
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| 262 | 3 7 -0.005709013 -0.000634715 -0.006343728
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| 263 | 3 8 -0.011080973 -0.001264046 -0.012345018
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| 264 | 4 1 -0.004201346 -0.000968661 -0.005170007
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| 265 | 4 2 -0.004201477 -0.000968598 -0.005170075
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| 266 | 4 3 -0.005708562 -0.000635445 -0.006344008
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| 267 | 4 4 -0.011080036 -0.001264410 -0.012344446
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| 268 | 4 5 -0.005711858 -0.000634587 -0.006346445
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| 269 | 4 6 -0.011080811 -0.001263589 -0.012344400
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| 270 | 4 7 -0.005712325 -0.000633957 -0.006346282
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| 271 | 4 8 -0.005715771 -0.000633930 -0.006349701
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| 272 | 5 1 -0.004201346 -0.000968661 -0.005170007
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| 273 | 5 2 -0.004201477 -0.000968598 -0.005170075
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| 274 | 5 3 -0.005708562 -0.000635445 -0.006344008
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| 275 | 5 4 -0.005711858 -0.000634587 -0.006346445
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| 276 | 5 5 -0.011080036 -0.001264410 -0.012344446
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| 277 | 5 6 -0.005712325 -0.000633957 -0.006346282
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| 278 | 5 7 -0.011080811 -0.001263589 -0.012344400
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| 279 | 5 8 -0.005715771 -0.000633930 -0.006349701
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| 280 | 6 1 -0.004201682 -0.000968079 -0.005169761
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| 281 | 6 2 -0.004201813 -0.000968017 -0.005169831
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| 282 | 6 3 -0.005709013 -0.000634715 -0.006343728
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| 283 | 6 4 -0.011080811 -0.001263589 -0.012344400
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| 284 | 6 5 -0.005712325 -0.000633957 -0.006346282
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| 285 | 6 6 -0.011081589 -0.001262782 -0.012344371
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| 286 | 6 7 -0.005712792 -0.000633345 -0.006346137
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| 287 | 6 8 -0.005716230 -0.000633203 -0.006349434
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| 288 | 7 1 -0.004201682 -0.000968079 -0.005169761
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| 289 | 7 2 -0.004201813 -0.000968017 -0.005169831
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| 290 | 7 3 -0.005709013 -0.000634715 -0.006343728
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| 291 | 7 4 -0.005712325 -0.000633957 -0.006346282
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| 292 | 7 5 -0.011080811 -0.001263589 -0.012344400
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| 293 | 7 6 -0.005712792 -0.000633345 -0.006346137
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| 294 | 7 7 -0.011081589 -0.001262782 -0.012344371
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| 295 | 7 8 -0.005716230 -0.000633203 -0.006349434
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| 296 | 8 1 -0.004204120 -0.000969099 -0.005173218
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| 297 | 8 2 -0.004204251 -0.000968971 -0.005173222
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| 298 | 8 3 -0.011080973 -0.001264046 -0.012345018
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| 299 | 8 4 -0.005715771 -0.000633930 -0.006349701
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| 300 | 8 5 -0.005715771 -0.000633930 -0.006349701
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| 301 | 8 6 -0.005716230 -0.000633203 -0.006349434
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| 302 | 8 7 -0.005716230 -0.000633203 -0.006349434
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| 303 | 8 8 -0.011092865 -0.001261267 -0.012354131
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| 304 |
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| 305 | RHF energy [au]: -257.063724755551
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| 306 | MP2 correlation energy [au]: -0.528658888169
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| 307 | (MBPT2)-R12/ A correlation energy [au]: -0.064532741399
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| 308 | MBPT2-R12/ A correlation energy [au]: -0.593191629568
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| 309 | MBPT2-R12/ A energy [au]: -257.656916385119
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| 310 |
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| 311 | Value of the MolecularEnergy: -257.6569163851
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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 | How to Store Transformed Integrals: mem_posix
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| 317 |
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| 318 | Transformed Integrals file: mbpt_mp2r12_ne2_tz./r12ints.dat
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| 319 |
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| 320 | Auxiliary Basis:
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| 321 | GaussianBasisSet:
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| 322 | nbasis = 92
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| 323 | nshell = 26
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| 324 | nprim = 44
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| 325 | name = "aug-cc-pVTZ"
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| 326 |
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| 327 | MBPT2:
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| 328 | Function Parameters:
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| 329 | value_accuracy = 3.945593e-07 (1.000000e-06) (computed)
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| 330 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
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| 331 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
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| 332 |
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| 333 | Molecular Coordinates:
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| 334 | IntMolecularCoor Parameters:
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| 335 | update_bmat = no
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| 336 | scale_bonds = 1
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| 337 | scale_bends = 1
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| 338 | scale_tors = 1
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| 339 | scale_outs = 1
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| 340 | symmetry_tolerance = 1.000000e-05
|
|---|
| 341 | simple_tolerance = 1.000000e-03
|
|---|
| 342 | coordinate_tolerance = 1.000000e-07
|
|---|
| 343 | have_fixed_values = 0
|
|---|
| 344 | max_update_steps = 100
|
|---|
| 345 | max_update_disp = 0.500000
|
|---|
| 346 | have_fixed_values = 0
|
|---|
| 347 |
|
|---|
| 348 | Molecular formula: Ne2
|
|---|
| 349 | molecule<Molecule>: (
|
|---|
| 350 | symmetry = d2h
|
|---|
| 351 | unit = "angstrom"
|
|---|
| 352 | { n atoms geometry }={
|
|---|
| 353 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 354 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 355 | }
|
|---|
| 356 | )
|
|---|
| 357 | Atomic Masses:
|
|---|
| 358 | 19.99244 19.99244
|
|---|
| 359 |
|
|---|
| 360 | Bonds:
|
|---|
| 361 | STRE s1 4.00000 1 2 Ne-Ne
|
|---|
| 362 |
|
|---|
| 363 | SymmMolecularCoor Parameters:
|
|---|
| 364 | change_coordinates = no
|
|---|
| 365 | transform_hessian = yes
|
|---|
| 366 | max_kappa2 = 10.000000
|
|---|
| 367 |
|
|---|
| 368 | GaussianBasisSet:
|
|---|
| 369 | nbasis = 60
|
|---|
| 370 | nshell = 18
|
|---|
| 371 | nprim = 36
|
|---|
| 372 | name = "cc-pVTZ"
|
|---|
| 373 | Reference Wavefunction:
|
|---|
| 374 | Function Parameters:
|
|---|
| 375 | value_accuracy = 3.945593e-09 (1.000000e-08) (computed)
|
|---|
| 376 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 377 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 378 |
|
|---|
| 379 | Molecule:
|
|---|
| 380 | Molecular formula: Ne2
|
|---|
| 381 | molecule<Molecule>: (
|
|---|
| 382 | symmetry = d2h
|
|---|
| 383 | unit = "angstrom"
|
|---|
| 384 | { n atoms geometry }={
|
|---|
| 385 | 1 Ne [ 0.0000000000 0.0000000000 2.0000000000]
|
|---|
| 386 | 2 Ne [ 0.0000000000 0.0000000000 -2.0000000000]
|
|---|
| 387 | }
|
|---|
| 388 | )
|
|---|
| 389 | Atomic Masses:
|
|---|
| 390 | 19.99244 19.99244
|
|---|
| 391 |
|
|---|
| 392 | GaussianBasisSet:
|
|---|
| 393 | nbasis = 60
|
|---|
| 394 | nshell = 18
|
|---|
| 395 | nprim = 36
|
|---|
| 396 | name = "cc-pVTZ"
|
|---|
| 397 | SCF Parameters:
|
|---|
| 398 | maxiter = 40
|
|---|
| 399 | density_reset_frequency = 10
|
|---|
| 400 | savestate_iter = 0
|
|---|
| 401 | savestate_frequency = 1
|
|---|
| 402 | level_shift = 0.000000
|
|---|
| 403 |
|
|---|
| 404 | CLSCF Parameters:
|
|---|
| 405 | charge = 0
|
|---|
| 406 | ndocc = 10
|
|---|
| 407 | docc = [ 3 0 1 1 0 3 1 1 ]
|
|---|
| 408 |
|
|---|
| 409 |
|
|---|
| 410 | The following keywords in "mbpt_mp2r12_ne2_tz.in" were ignored:
|
|---|
| 411 | mpqc:mole:reference:guess_wavefunction:multiplicity
|
|---|
| 412 | mpqc:mole:reference:multiplicity
|
|---|
| 413 |
|
|---|
| 414 | CPU Wall
|
|---|
| 415 | mpqc: 36.06 73.63
|
|---|
| 416 | calc: 35.53 72.63
|
|---|
| 417 | mp2-r12/a energy: 35.53 72.63
|
|---|
| 418 | mp2-r12/a pair energies: 0.02 0.02
|
|---|
| 419 | r12a-abs-mem: 22.00 45.14
|
|---|
| 420 | mp2-r12/a passes: 21.86 45.00
|
|---|
| 421 | 4. q.t.: 0.14 0.29
|
|---|
| 422 | MO ints store: 0.00 0.00
|
|---|
| 423 | grt+1.qt+2.qt: 21.72 44.71
|
|---|
| 424 | mp2-r12a intermeds: 0.06 0.06
|
|---|
| 425 | MO ints contraction: 0.05 0.05
|
|---|
| 426 | MO ints retrieve: 0.00 0.00
|
|---|
| 427 | r12a-sbs-mem: 9.06 18.36
|
|---|
| 428 | mp2-r12/a passes: 8.75 17.75
|
|---|
| 429 | 3. q.t.: 0.10 0.26
|
|---|
| 430 | 4. q.t.: 0.11 0.27
|
|---|
| 431 | MO ints store: 0.00 0.00
|
|---|
| 432 | compute emp2: 0.01 0.01
|
|---|
| 433 | grt+1.qt+2.qt: 8.50 17.19
|
|---|
| 434 | mp2-r12a intermeds: 0.30 0.60
|
|---|
| 435 | MO ints contraction: 0.29 0.59
|
|---|
| 436 | MO ints retrieve: 0.00 0.00
|
|---|
| 437 | vector: 4.44 9.10
|
|---|
| 438 | density: 0.00 0.00
|
|---|
| 439 | evals: 0.01 0.00
|
|---|
| 440 | extrap: 0.01 0.01
|
|---|
| 441 | fock: 4.42 9.08
|
|---|
| 442 | accum: 0.00 0.00
|
|---|
| 443 | ao_gmat: 4.27 8.77
|
|---|
| 444 | start thread: 4.26 8.77
|
|---|
| 445 | stop thread: 0.00 0.00
|
|---|
| 446 | init pmax: 0.00 0.00
|
|---|
| 447 | local data: 0.00 0.00
|
|---|
| 448 | setup: 0.07 0.07
|
|---|
| 449 | sum: 0.00 0.00
|
|---|
| 450 | symm: 0.08 0.23
|
|---|
| 451 | input: 0.53 1.00
|
|---|
| 452 | vector: 0.37 0.84
|
|---|
| 453 | density: 0.00 0.00
|
|---|
| 454 | evals: 0.01 0.00
|
|---|
| 455 | extrap: 0.00 0.01
|
|---|
| 456 | fock: 0.36 0.82
|
|---|
| 457 | accum: 0.00 0.00
|
|---|
| 458 | ao_gmat: 0.33 0.79
|
|---|
| 459 | start thread: 0.33 0.79
|
|---|
| 460 | stop thread: 0.00 0.00
|
|---|
| 461 | init pmax: 0.00 0.00
|
|---|
| 462 | local data: 0.00 0.00
|
|---|
| 463 | setup: 0.01 0.01
|
|---|
| 464 | sum: 0.00 0.00
|
|---|
| 465 | symm: 0.02 0.02
|
|---|
| 466 |
|
|---|
| 467 | End Time: Thu Aug 7 17:31:32 2003
|
|---|
| 468 |
|
|---|
