| 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: powerpc-apple-darwin6.8
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| 6 | User: evaleev@v95-9.ornl-visitor.org
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| 7 | Start Time: Tue Aug 2 13:58:14 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 /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/atominfo.kv.
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| 17 | Molecule: setting point group to d2h
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| 18 | Reading file /Users/evaleev/Development/QuantumChemistry/MPQC/recent/SC/lib/basis/aug-cc-pvdz.kv.
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| 19 |
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| 20 | CLSCF::init: total charge = 0
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| 21 |
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| 22 | Using symmetric orthogonalization.
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| 23 | n(basis): 8 2 2 2 0 3 3 3
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| 24 | Maximum orthogonalization residual = 2.19641
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| 25 | Minimum orthogonalization residual = 0.0986169
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| 26 | Using symmetric orthogonalization.
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| 27 | n(basis): 8 2 2 2 0 3 3 3
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| 28 | Maximum orthogonalization residual = 2.19641
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| 29 | Minimum orthogonalization residual = 0.0986169
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| 30 | Using guess wavefunction as starting vector
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| 31 | docc = [ 2 0 0 0 0 1 1 1]
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| 32 | socc = [ 0 0 0 0 0 0 0 0]
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| 33 |
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| 34 | docc = [ 2 0 0 0 0 1 1 1 ]
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| 35 | nbasis = 23
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| 36 |
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| 37 | Molecular formula Ne
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| 38 |
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| 39 | MPQC options:
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| 40 | matrixkit = <ReplSCMatrixKit>
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| 41 | filename = methods_mp2r12ap_+ebc
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| 42 | restart_file = methods_mp2r12ap_+ebc.ckpt
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| 43 | restart = yes
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| 44 | checkpoint = no
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| 45 | savestate = no
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| 46 | do_energy = yes
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| 47 | do_gradient = no
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| 48 | optimize = no
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| 49 | write_pdb = no
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| 50 | print_mole = yes
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| 51 | print_timings = yes
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| 52 |
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| 53 |
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| 54 | SCF::compute: energy accuracy = 1.0000000e-08
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| 55 |
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| 56 | nuclear repulsion energy = 0.0000000000
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| 57 |
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| 58 | integral intermediate storage = 1712432 bytes
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| 59 | integral cache = 22283152 bytes
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| 60 | 48918 integrals
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| 61 | iter 1 energy = -122.5194031208 delta = 3.09458e-01
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| 62 | 48918 integrals
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| 63 | iter 2 energy = -119.8618719548 delta = 3.11960e-01
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| 64 | 48918 integrals
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| 65 | iter 3 energy = -127.3802007595 delta = 2.25369e-01
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| 66 | 48918 integrals
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| 67 | iter 4 energy = -128.2971001730 delta = 4.77179e-02
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| 68 | 48918 integrals
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| 69 | iter 5 energy = -128.4954076587 delta = 3.31321e-02
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| 70 | 48918 integrals
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| 71 | iter 6 energy = -128.4963436508 delta = 2.00885e-03
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| 72 | 48918 integrals
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| 73 | iter 7 energy = -128.4963497157 delta = 1.88865e-04
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| 74 | 48918 integrals
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| 75 | iter 8 energy = -128.4963497305 delta = 8.16488e-06
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| 76 | 48918 integrals
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| 77 | iter 9 energy = -128.4963497305 delta = 3.83301e-07
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| 78 | 48918 integrals
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| 79 | iter 10 energy = -128.4963497305 delta = 1.31280e-07
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| 80 |
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| 81 | HOMO is 1 B3u = -0.853040
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| 82 | LUMO is 3 Ag = 0.287355
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| 83 |
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| 84 | total scf energy = -128.4963497305
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| 85 |
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| 86 | Orthogonalizing basis for space ABS:
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| 87 | Using symmetric orthogonalization.
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| 88 | n(basis): 68 18 18 18 15 54 54 54
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| 89 | Maximum orthogonalization residual = 8.22521
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| 90 | Minimum orthogonalization residual = 3.28936e-06
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| 91 | Orthogonalizing basis for space RI-BS:
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| 92 | WARNING: 6 basis functions ignored in symmetric orthogonalization.
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| 93 | Using symmetric orthogonalization.
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| 94 | n(basis): 76 20 20 20 15 57 57 57
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| 95 | Maximum orthogonalization residual = 9.64519
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| 96 | Minimum orthogonalization residual = 3.03235e-07
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| 97 | SVD-projecting out occupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
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| 98 | 5 basis functions projected out of RI-BS.
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| 99 | n(basis): 74 20 20 20 15 56 56 56
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| 100 | Maximum singular value = 1
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| 101 | Minimum singular value = 1
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| 102 | SVD-projecting out unoccupied MOs symmetry-blocked out of RI-BS to obtain space RI-BS
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| 103 | 18 basis functions projected out of RI-BS.
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| 104 | n(basis): 68 18 18 18 15 54 54 54
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| 105 | Maximum singular value = 1
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| 106 | Minimum singular value = 1
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| 107 |
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| 108 | Entered OBS A (GEBC) intermediates evaluator
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| 109 | Entered (ip|jq) integrals evaluator (transform type ikjy)
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| 110 | Memory available per node: 10000000 Bytes
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| 111 | Static memory used per node: 1859936 Bytes
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| 112 | Total memory used per node: 2178624 Bytes
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| 113 | Memory required for one pass: 2178624 Bytes
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| 114 | Minimum memory required: 1943472 Bytes
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| 115 | Number of passes: 1
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| 116 | Batch size: 4
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| 117 | Beginning pass 1
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| 118 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 119 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
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| 120 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
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| 121 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
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| 122 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
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| 123 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
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| 124 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
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| 125 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
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| 126 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
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| 127 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
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| 128 | End of loop over shells
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| 129 | Begin fourth q.t.
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| 130 | End of fourth q.t.
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| 131 | Exited (ip|jq) integrals evaluator (transform type ikjy)
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| 132 | Detecting non-totally-symmetric integrals ... none
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| 133 | Begin computation of intermediates
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| 134 | Computing intermediates on 1 processors
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| 135 | End of computation of intermediates
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| 136 | Exited OBS A (GEBC) intermediates evaluator
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| 137 |
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| 138 | Entered ABS A (GEBC) intermediates evaluator
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| 139 | Entered (ik|jy) integrals evaluator (transform type ikjy)
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| 140 | Memory available per node: 10000000 Bytes
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| 141 | Static memory used per node: 3483568 Bytes
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| 142 | Total memory used per node: 4446488 Bytes
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| 143 | Memory required for one pass: 4446488 Bytes
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| 144 | Minimum memory required: 3734168 Bytes
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| 145 | Number of passes: 1
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| 146 | Batch size: 4
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| 147 | Beginning pass 1
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| 148 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 149 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 150 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
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| 151 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
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| 152 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
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| 153 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
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| 154 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
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| 155 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
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| 156 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
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| 157 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
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| 158 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
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| 159 | End of loop over shells
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| 160 | Begin fourth q.t.
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| 161 | End of fourth q.t.
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| 162 | Exited (ik|jy) integrals evaluator (transform type ikjy)
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| 163 | Detecting non-totally-symmetric integrals ... none
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| 164 | Begin computation of intermediates
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| 165 | Computing intermediates on 1 processors
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| 166 | End of computation of intermediates
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| 167 | Exited ABS A (GEBC) intermediates evaluator
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| 168 |
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| 169 | Entered B(GBC1) intermediate evaluator
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| 170 |
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| 171 | Entered Coulomb matrix evaluator
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| 172 | Entered (mn|xy) integrals evaluator (transform type ijxy)
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| 173 | Memory available per node: 10000000 Bytes
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| 174 | Static memory used per node: 3483936 Bytes
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| 175 | Total memory used per node: 4953552 Bytes
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| 176 | Memory required for one pass: 4953552 Bytes
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| 177 | Minimum memory required: 3821872 Bytes
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| 178 | Number of passes: 1
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| 179 | Batch size: 5
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| 180 | Beginning pass 1
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| 181 | Begin loop over shells (ints, 1+2 q.t.)
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| 182 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 183 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
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| 184 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
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| 185 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
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| 186 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
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| 187 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
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| 188 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
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| 189 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
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| 190 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
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| 191 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
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| 192 | End of loop over shells
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| 193 | Begin third q.t.
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| 194 | End of third q.t.
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| 195 | Begin fourth q.t.
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| 196 | End of fourth q.t.
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| 197 | Exited (mn|xy) integrals evaluator (transform type ijxy)
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| 198 | Detecting non-totally-symmetric integrals ... none
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| 199 | Begin computation of Coulomb matrix
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| 200 | Computing intermediates on 1 processors
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| 201 | End of computation of Coulomb matrix
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| 202 | Exited Coulomb matrix evaluator
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| 203 |
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| 204 | Entered exchange matrix evaluator
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| 205 | Entered (mx|ny) integrals evaluator (transform type ikjy)
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| 206 | Memory available per node: 10000000 Bytes
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| 207 | Static memory used per node: 3483936 Bytes
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| 208 | Total memory used per node: 5547312 Bytes
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| 209 | Memory required for one pass: 5547312 Bytes
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| 210 | Minimum memory required: 3950192 Bytes
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| 211 | Number of passes: 1
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| 212 | Batch size: 5
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| 213 | Beginning pass 1
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| 214 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 215 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
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| 216 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
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| 217 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
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| 218 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
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| 219 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
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| 220 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
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| 221 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
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| 222 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
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| 223 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
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| 224 | End of loop over shells
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| 225 | Begin fourth q.t.
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| 226 | End of fourth q.t.
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| 227 | Exited (mx|ny) integrals evaluator (transform type ikjy)
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| 228 | Detecting non-totally-symmetric integrals ... none
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| 229 | Begin computation of exchange matrix
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| 230 | Computing intermediates on 1 processors
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| 231 | End of computation of exchange matrix
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| 232 | Exited exchange matrix evaluator
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| 233 | Entered (im|jA) integrals evaluator (transform type ikjy)
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| 234 | Memory available per node: 10000000 Bytes
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| 235 | Static memory used per node: 3483568 Bytes
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| 236 | Total memory used per node: 3971608 Bytes
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| 237 | Memory required for one pass: 3971608 Bytes
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| 238 | Minimum memory required: 3615448 Bytes
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| 239 | Number of passes: 1
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| 240 | Batch size: 4
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| 241 | Beginning pass 1
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| 242 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 243 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 244 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
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| 245 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
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| 246 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
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| 247 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
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| 248 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
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| 249 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
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| 250 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
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| 251 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
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| 252 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
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| 253 | End of loop over shells
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| 254 | Begin fourth q.t.
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| 255 | End of fourth q.t.
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| 256 | Exited (im|jA) integrals evaluator (transform type ikjy)
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| 257 | Detecting non-totally-symmetric integrals ... none
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| 258 | Entered (iMf|jA) integrals evaluator (transform type ikjy)
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| 259 | Memory available per node: 10000000 Bytes
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| 260 | Static memory used per node: 3630448 Bytes
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| 261 | Total memory used per node: 4788248 Bytes
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| 262 | Memory required for one pass: 4788248 Bytes
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| 263 | Minimum memory required: 3929768 Bytes
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| 264 | Number of passes: 1
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| 265 | Batch size: 4
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| 266 | Beginning pass 1
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| 267 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 268 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 269 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
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| 270 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
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| 271 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
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| 272 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
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| 273 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
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| 274 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
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| 275 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
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| 276 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
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| 277 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
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| 278 | End of loop over shells
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| 279 | Begin fourth q.t.
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| 280 | End of fourth q.t.
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| 281 | Exited (iMf|jA) integrals evaluator (transform type ikjy)
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| 282 | Detecting non-totally-symmetric integrals ... none
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| 283 | Computing intermediates on 1 processors
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| 284 | Entered (iMf|ja) integrals evaluator (transform type ikjy)
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| 285 | Memory available per node: 10000000 Bytes
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| 286 | Static memory used per node: 2728616 Bytes
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| 287 | Total memory used per node: 3282376 Bytes
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| 288 | Memory required for one pass: 3282376 Bytes
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| 289 | Minimum memory required: 2867896 Bytes
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| 290 | Number of passes: 1
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| 291 | Batch size: 4
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| 292 | Beginning pass 1
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| 293 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 294 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
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| 295 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
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| 296 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
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| 297 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
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| 298 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
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| 299 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
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| 300 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
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| 301 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
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| 302 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
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| 303 | End of loop over shells
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| 304 | Begin fourth q.t.
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| 305 | End of fourth q.t.
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| 306 | Exited (iMf|ja) integrals evaluator (transform type ikjy)
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| 307 | Detecting non-totally-symmetric integrals ... none
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| 308 | Computing intermediates on 1 processors
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| 309 | Exited B(GBC1) intermediate evaluator
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| 310 |
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| 311 | Entered B(GBC2) intermediate evaluator
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| 312 |
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| 313 | Entered Coulomb matrix evaluator
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| 314 | Entered (mn|xy) integrals evaluator (transform type ijxy)
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| 315 | Memory available per node: 10000000 Bytes
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| 316 | Static memory used per node: 3483752 Bytes
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| 317 | Total memory used per node: 4953368 Bytes
|
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| 318 | Memory required for one pass: 4953368 Bytes
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| 319 | Minimum memory required: 3821688 Bytes
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| 320 | Number of passes: 1
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| 321 | Batch size: 5
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| 322 | Beginning pass 1
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| 323 | Begin loop over shells (ints, 1+2 q.t.)
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| 324 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 325 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
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| 326 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
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| 327 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
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| 328 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
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| 329 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
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| 330 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
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| 331 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
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| 332 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
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| 333 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
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| 334 | End of loop over shells
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| 335 | Begin third q.t.
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| 336 | End of third q.t.
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| 337 | Begin fourth q.t.
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| 338 | End of fourth q.t.
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| 339 | Exited (mn|xy) integrals evaluator (transform type ijxy)
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| 340 | Detecting non-totally-symmetric integrals ... none
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| 341 | Begin computation of Coulomb matrix
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| 342 | Computing intermediates on 1 processors
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| 343 | End of computation of Coulomb matrix
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| 344 | Exited Coulomb matrix evaluator
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| 345 |
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| 346 | Entered exchange matrix evaluator
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| 347 | Entered (mx|ny) integrals evaluator (transform type ikjy)
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| 348 | Memory available per node: 10000000 Bytes
|
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| 349 | Static memory used per node: 3483752 Bytes
|
|---|
| 350 | Total memory used per node: 5547128 Bytes
|
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| 351 | Memory required for one pass: 5547128 Bytes
|
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| 352 | Minimum memory required: 3950008 Bytes
|
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| 353 | Number of passes: 1
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| 354 | Batch size: 5
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| 355 | Beginning pass 1
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| 356 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 357 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
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| 358 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
|
|---|
| 359 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
|
|---|
| 360 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
|
|---|
| 361 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
|
|---|
| 362 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
|
|---|
| 363 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
|
|---|
| 364 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
|
|---|
| 365 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
|
|---|
| 366 | End of loop over shells
|
|---|
| 367 | Begin fourth q.t.
|
|---|
| 368 | End of fourth q.t.
|
|---|
| 369 | Exited (mx|ny) integrals evaluator (transform type ikjy)
|
|---|
| 370 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 371 | Begin computation of exchange matrix
|
|---|
| 372 | Computing intermediates on 1 processors
|
|---|
| 373 | End of computation of exchange matrix
|
|---|
| 374 | Exited exchange matrix evaluator
|
|---|
| 375 | Entered (im|jA) integrals evaluator (transform type ikjy)
|
|---|
| 376 | Memory available per node: 10000000 Bytes
|
|---|
| 377 | Static memory used per node: 3483568 Bytes
|
|---|
| 378 | Total memory used per node: 3971608 Bytes
|
|---|
| 379 | Memory required for one pass: 3971608 Bytes
|
|---|
| 380 | Minimum memory required: 3615448 Bytes
|
|---|
| 381 | Number of passes: 1
|
|---|
| 382 | Batch size: 4
|
|---|
| 383 | Beginning pass 1
|
|---|
| 384 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 385 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 386 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
|
|---|
| 387 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
|
|---|
| 388 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
|
|---|
| 389 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
|
|---|
| 390 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
|
|---|
| 391 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
|
|---|
| 392 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
|
|---|
| 393 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
|
|---|
| 394 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
|
|---|
| 395 | End of loop over shells
|
|---|
| 396 | Begin fourth q.t.
|
|---|
| 397 | End of fourth q.t.
|
|---|
| 398 | Exited (im|jA) integrals evaluator (transform type ikjy)
|
|---|
| 399 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 400 | Entered (km|lfA) integrals evaluator (transform type ikjy)
|
|---|
| 401 | Memory available per node: 10000000 Bytes
|
|---|
| 402 | Static memory used per node: 3944896 Bytes
|
|---|
| 403 | Total memory used per node: 4458024 Bytes
|
|---|
| 404 | Memory required for one pass: 4458024 Bytes
|
|---|
| 405 | Minimum memory required: 4083048 Bytes
|
|---|
| 406 | Number of passes: 1
|
|---|
| 407 | Batch size: 4
|
|---|
| 408 | Beginning pass 1
|
|---|
| 409 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 410 | working on shell pair ( 0 0), 0.000% complete (0 of 4753)
|
|---|
| 411 | working on shell pair ( 30 10), 9.994% complete (475 of 4753)
|
|---|
| 412 | working on shell pair ( 43 4), 19.987% complete (950 of 4753)
|
|---|
| 413 | working on shell pair ( 52 47), 29.981% complete (1425 of 4753)
|
|---|
| 414 | working on shell pair ( 61 9), 39.975% complete (1900 of 4753)
|
|---|
| 415 | working on shell pair ( 68 29), 49.968% complete (2375 of 4753)
|
|---|
| 416 | working on shell pair ( 75 0), 59.962% complete (2850 of 4753)
|
|---|
| 417 | working on shell pair ( 81 4), 69.956% complete (3325 of 4753)
|
|---|
| 418 | working on shell pair ( 86 59), 79.950% complete (3800 of 4753)
|
|---|
| 419 | working on shell pair ( 91 89), 89.943% complete (4275 of 4753)
|
|---|
| 420 | working on shell pair ( 96 94), 99.937% complete (4750 of 4753)
|
|---|
| 421 | End of loop over shells
|
|---|
| 422 | Begin fourth q.t.
|
|---|
| 423 | End of fourth q.t.
|
|---|
| 424 | Exited (km|lfA) integrals evaluator (transform type ikjy)
|
|---|
| 425 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 426 | Entered (lfm|kA) integrals evaluator (transform type ikjy)
|
|---|
| 427 | Memory available per node: 10000000 Bytes
|
|---|
| 428 | Static memory used per node: 3628056 Bytes
|
|---|
| 429 | Total memory used per node: 4116096 Bytes
|
|---|
| 430 | Memory required for one pass: 4116096 Bytes
|
|---|
| 431 | Minimum memory required: 3759936 Bytes
|
|---|
| 432 | Number of passes: 1
|
|---|
| 433 | Batch size: 4
|
|---|
| 434 | Beginning pass 1
|
|---|
| 435 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 436 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 437 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
|
|---|
| 438 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
|
|---|
| 439 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
|
|---|
| 440 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
|
|---|
| 441 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
|
|---|
| 442 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
|
|---|
| 443 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
|
|---|
| 444 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
|
|---|
| 445 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
|
|---|
| 446 | End of loop over shells
|
|---|
| 447 | Begin fourth q.t.
|
|---|
| 448 | End of fourth q.t.
|
|---|
| 449 | Exited (lfm|kA) integrals evaluator (transform type ikjy)
|
|---|
| 450 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 451 | Computing intermediates on 1 processors
|
|---|
| 452 | Entered (kp|lfq) integrals evaluator (transform type ikjy)
|
|---|
| 453 | Memory available per node: 10000000 Bytes
|
|---|
| 454 | Static memory used per node: 2730456 Bytes
|
|---|
| 455 | Total memory used per node: 2974072 Bytes
|
|---|
| 456 | Memory required for one pass: 2974072 Bytes
|
|---|
| 457 | Minimum memory required: 2795224 Bytes
|
|---|
| 458 | Number of passes: 1
|
|---|
| 459 | Batch size: 4
|
|---|
| 460 | Beginning pass 1
|
|---|
| 461 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 462 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 463 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
|
|---|
| 464 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
|
|---|
| 465 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
|
|---|
| 466 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
|
|---|
| 467 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
|
|---|
| 468 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
|
|---|
| 469 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
|
|---|
| 470 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
|
|---|
| 471 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
|
|---|
| 472 | End of loop over shells
|
|---|
| 473 | Begin fourth q.t.
|
|---|
| 474 | End of fourth q.t.
|
|---|
| 475 | Exited (kp|lfq) integrals evaluator (transform type ikjy)
|
|---|
| 476 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 477 | Exited B(GBC2) intermediate evaluator
|
|---|
| 478 |
|
|---|
| 479 | Singlet MBPT2-R12/A pair energies:
|
|---|
| 480 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 481 | ----- ----- ------------ ------------ ------------
|
|---|
| 482 | 1 1 -0.007607618 -0.003905080 -0.011512698
|
|---|
| 483 | 2 1 -0.008531603 -0.008171854 -0.016703457
|
|---|
| 484 | 2 2 -0.018168074 -0.007412700 -0.025580774
|
|---|
| 485 | 3 1 -0.008531603 -0.008171854 -0.016703457
|
|---|
| 486 | 3 2 -0.011353110 -0.004351271 -0.015704381
|
|---|
| 487 | 3 3 -0.018168074 -0.007412700 -0.025580774
|
|---|
| 488 | 4 1 -0.008531603 -0.008171854 -0.016703457
|
|---|
| 489 | 4 2 -0.011353110 -0.004351271 -0.015704381
|
|---|
| 490 | 4 3 -0.011353110 -0.004351271 -0.015704381
|
|---|
| 491 | 4 4 -0.018168074 -0.007412700 -0.025580774
|
|---|
| 492 |
|
|---|
| 493 | Triplet MBPT2-R12/A pair energies:
|
|---|
| 494 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 495 | ----- ----- ------------ ------------ ------------
|
|---|
| 496 | 2 1 -0.005219294 -0.001814550 -0.007033844
|
|---|
| 497 | 3 1 -0.005219294 -0.001814550 -0.007033844
|
|---|
| 498 | 3 2 -0.023149882 -0.004933085 -0.028082968
|
|---|
| 499 | 4 1 -0.005219294 -0.001814550 -0.007033844
|
|---|
| 500 | 4 2 -0.023149882 -0.004933085 -0.028082968
|
|---|
| 501 | 4 3 -0.023149882 -0.004933085 -0.028082968
|
|---|
| 502 |
|
|---|
| 503 | Singlet MP2 correlation energy [au]: -0.121765980140
|
|---|
| 504 | Triplet MP2 correlation energy [au]: -0.085107528406
|
|---|
| 505 | Singlet (MP2)-R12/ A correlation energy [au]: -0.063712552827
|
|---|
| 506 | Triplet (MP2)-R12/ A correlation energy [au]: -0.020242905013
|
|---|
| 507 | Singlet MP2-R12/ A correlation energy [au]: -0.185478532967
|
|---|
| 508 | Triplet MP2-R12/ A correlation energy [au]: -0.105350433419
|
|---|
| 509 |
|
|---|
| 510 | RHF energy [au]: -128.496349730541
|
|---|
| 511 | MP2 correlation energy [au]: -0.206873508546
|
|---|
| 512 | (MBPT2)-R12/ A correlation energy [au]: -0.083955457840
|
|---|
| 513 | MBPT2-R12/ A correlation energy [au]: -0.290828966386
|
|---|
| 514 | MBPT2-R12/ A energy [au]: -128.787178696927
|
|---|
| 515 |
|
|---|
| 516 |
|
|---|
| 517 | Singlet MBPT2-R12/A' pair energies:
|
|---|
| 518 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 519 | ----- ----- ------------ ------------ ------------
|
|---|
| 520 | 1 1 -0.007607618 -0.003759741 -0.011367359
|
|---|
| 521 | 2 1 -0.008531603 -0.008171854 -0.016703457
|
|---|
| 522 | 2 2 -0.018168074 -0.007632930 -0.025801004
|
|---|
| 523 | 3 1 -0.008531603 -0.008171854 -0.016703457
|
|---|
| 524 | 3 2 -0.011353110 -0.004351271 -0.015704381
|
|---|
| 525 | 3 3 -0.018168074 -0.007632930 -0.025801004
|
|---|
| 526 | 4 1 -0.008531603 -0.008171854 -0.016703457
|
|---|
| 527 | 4 2 -0.011353110 -0.004351271 -0.015704381
|
|---|
| 528 | 4 3 -0.011353110 -0.004351271 -0.015704381
|
|---|
| 529 | 4 4 -0.018168074 -0.007632930 -0.025801004
|
|---|
| 530 |
|
|---|
| 531 | Triplet MBPT2-R12/A' pair energies:
|
|---|
| 532 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 533 | ----- ----- ------------ ------------ ------------
|
|---|
| 534 | 2 1 -0.005219294 -0.001814550 -0.007033844
|
|---|
| 535 | 3 1 -0.005219294 -0.001814550 -0.007033844
|
|---|
| 536 | 3 2 -0.023149882 -0.004933085 -0.028082968
|
|---|
| 537 | 4 1 -0.005219294 -0.001814550 -0.007033844
|
|---|
| 538 | 4 2 -0.023149882 -0.004933085 -0.028082968
|
|---|
| 539 | 4 3 -0.023149882 -0.004933085 -0.028082968
|
|---|
| 540 |
|
|---|
| 541 | Singlet MP2 correlation energy [au]: -0.121765980140
|
|---|
| 542 | Triplet MP2 correlation energy [au]: -0.085107528406
|
|---|
| 543 | Singlet (MP2)-R12/A' correlation energy [au]: -0.064227904158
|
|---|
| 544 | Triplet (MP2)-R12/A' correlation energy [au]: -0.020242905013
|
|---|
| 545 | Singlet MP2-R12/A' correlation energy [au]: -0.185993884298
|
|---|
| 546 | Triplet MP2-R12/A' correlation energy [au]: -0.105350433419
|
|---|
| 547 |
|
|---|
| 548 | RHF energy [au]: -128.496349730541
|
|---|
| 549 | MP2 correlation energy [au]: -0.206873508546
|
|---|
| 550 | (MBPT2)-R12/A' correlation energy [au]: -0.084470809171
|
|---|
| 551 | MBPT2-R12/A' correlation energy [au]: -0.291344317717
|
|---|
| 552 | MBPT2-R12/A' energy [au]: -128.787694048258
|
|---|
| 553 |
|
|---|
| 554 | Value of the MolecularEnergy: -128.7876940483
|
|---|
| 555 |
|
|---|
| 556 | MBPT2_R12:
|
|---|
| 557 | GBC assumed: false
|
|---|
| 558 | EBC assumed: true
|
|---|
| 559 | ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
|
|---|
| 560 | Standard Approximation: A'
|
|---|
| 561 | Spin-adapted algorithm: true
|
|---|
| 562 | How to Store Transformed Integrals: posix
|
|---|
| 563 |
|
|---|
| 564 | Transformed Integrals file suffix: ./methods_mp2r12ap_+ebc.r12ints
|
|---|
| 565 |
|
|---|
| 566 | Auxiliary Basis Set (ABS):
|
|---|
| 567 | GaussianBasisSet:
|
|---|
| 568 | nbasis = 299
|
|---|
| 569 | nshell = 89
|
|---|
| 570 | nprim = 89
|
|---|
| 571 | name = "K32s15f"
|
|---|
| 572 |
|
|---|
| 573 | Virtuals Basis Set (VBS):
|
|---|
| 574 | GaussianBasisSet:
|
|---|
| 575 | nbasis = 23
|
|---|
| 576 | nshell = 8
|
|---|
| 577 | nprim = 17
|
|---|
| 578 | name = "aug-cc-pVDZ"
|
|---|
| 579 |
|
|---|
| 580 | MBPT2:
|
|---|
| 581 | Function Parameters:
|
|---|
| 582 | value_accuracy = 4.203565e-08 (1.000000e-06) (computed)
|
|---|
| 583 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 584 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 585 |
|
|---|
| 586 | Molecule:
|
|---|
| 587 | Molecular formula: Ne
|
|---|
| 588 | molecule<Molecule>: (
|
|---|
| 589 | symmetry = d2h
|
|---|
| 590 | unit = "angstrom"
|
|---|
| 591 | { n atoms geometry }={
|
|---|
| 592 | 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 593 | }
|
|---|
| 594 | )
|
|---|
| 595 | Atomic Masses:
|
|---|
| 596 | 19.99244
|
|---|
| 597 |
|
|---|
| 598 | Electronic basis:
|
|---|
| 599 | GaussianBasisSet:
|
|---|
| 600 | nbasis = 23
|
|---|
| 601 | nshell = 8
|
|---|
| 602 | nprim = 17
|
|---|
| 603 | name = "aug-cc-pVDZ"
|
|---|
| 604 | Reference Wavefunction:
|
|---|
| 605 | Function Parameters:
|
|---|
| 606 | value_accuracy = 4.203565e-10 (1.000000e-08) (computed)
|
|---|
| 607 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 608 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 609 |
|
|---|
| 610 | Molecule:
|
|---|
| 611 | Molecular formula: Ne
|
|---|
| 612 | molecule<Molecule>: (
|
|---|
| 613 | symmetry = d2h
|
|---|
| 614 | unit = "angstrom"
|
|---|
| 615 | { n atoms geometry }={
|
|---|
| 616 | 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 617 | }
|
|---|
| 618 | )
|
|---|
| 619 | Atomic Masses:
|
|---|
| 620 | 19.99244
|
|---|
| 621 |
|
|---|
| 622 | Electronic basis:
|
|---|
| 623 | GaussianBasisSet:
|
|---|
| 624 | nbasis = 23
|
|---|
| 625 | nshell = 8
|
|---|
| 626 | nprim = 17
|
|---|
| 627 | name = "aug-cc-pVDZ"
|
|---|
| 628 | SCF Parameters:
|
|---|
| 629 | maxiter = 40
|
|---|
| 630 | density_reset_frequency = 10
|
|---|
| 631 | level_shift = 0.000000
|
|---|
| 632 |
|
|---|
| 633 | CLSCF Parameters:
|
|---|
| 634 | charge = 0
|
|---|
| 635 | ndocc = 5
|
|---|
| 636 | docc = [ 2 0 0 0 0 1 1 1 ]
|
|---|
| 637 |
|
|---|
| 638 |
|
|---|
| 639 | CPU Wall
|
|---|
| 640 | mpqc: 728.18 785.54
|
|---|
| 641 | calc: 727.87 785.20
|
|---|
| 642 | mp2-r12/a energy: 727.87 785.20
|
|---|
| 643 | B(GBC1) intermediate: 311.64 336.76
|
|---|
| 644 | MO ints retrieve: 0.01 0.10
|
|---|
| 645 | coulomb: 13.82 15.00
|
|---|
| 646 | MO ints retrieve: 0.00 0.00
|
|---|
| 647 | tbint_tform_ijxy (mn|xy): 13.80 14.88
|
|---|
| 648 | mp2-r12/a passes: 13.45 14.48
|
|---|
| 649 | 3. q.t.: 0.14 0.17
|
|---|
| 650 | 4. q.t.: 0.01 0.00
|
|---|
| 651 | MO ints store: 0.01 0.00
|
|---|
| 652 | ints+1qt+2qt: 13.28 14.30
|
|---|
| 653 | exchange: 14.17 15.27
|
|---|
| 654 | MO ints retrieve: 0.00 0.00
|
|---|
| 655 | tbint_tform_ikjy (mx|ny): 14.16 15.17
|
|---|
| 656 | mp2-r12/a passes: 14.15 15.15
|
|---|
| 657 | 4. q.t.: 0.00 0.00
|
|---|
| 658 | MO ints store: 0.00 0.00
|
|---|
| 659 | ints+1qt+2qt+3qt: 14.13 15.13
|
|---|
| 660 | tbint_tform_ikjy (iMf|jA): 256.22 276.57
|
|---|
| 661 | mp2-r12/a passes: 255.84 276.15
|
|---|
| 662 | 4. q.t.: 0.08 0.08
|
|---|
| 663 | MO ints store: 0.00 0.00
|
|---|
| 664 | ints+1qt+2qt+3qt: 255.75 276.06
|
|---|
| 665 | tbint_tform_ikjy (iMf|ja): 13.17 14.02
|
|---|
| 666 | mp2-r12/a passes: 13.17 14.01
|
|---|
| 667 | 4. q.t.: 0.00 0.00
|
|---|
| 668 | MO ints store: 0.00 0.00
|
|---|
| 669 | ints+1qt+2qt+3qt: 13.17 14.01
|
|---|
| 670 | tbint_tform_ikjy (im|jA): 14.03 15.05
|
|---|
| 671 | mp2-r12/a passes: 13.66 14.63
|
|---|
| 672 | 4. q.t.: 0.08 0.08
|
|---|
| 673 | MO ints store: 0.00 0.00
|
|---|
| 674 | ints+1qt+2qt+3qt: 13.57 14.53
|
|---|
| 675 | B(GBC2) intermediate: 386.00 415.34
|
|---|
| 676 | MO ints retrieve: 0.00 0.01
|
|---|
| 677 | coulomb: 13.71 14.49
|
|---|
| 678 | MO ints retrieve: 0.00 0.00
|
|---|
| 679 | tbint_tform_ijxy (mn|xy): 13.70 14.46
|
|---|
| 680 | mp2-r12/a passes: 13.37 14.09
|
|---|
| 681 | 3. q.t.: 0.15 0.16
|
|---|
| 682 | 4. q.t.: 0.01 0.00
|
|---|
| 683 | MO ints store: 0.01 0.00
|
|---|
| 684 | ints+1qt+2qt: 13.19 13.91
|
|---|
| 685 | exchange: 14.16 15.09
|
|---|
| 686 | MO ints retrieve: 0.00 0.00
|
|---|
| 687 | tbint_tform_ikjy (mx|ny): 14.15 14.99
|
|---|
| 688 | mp2-r12/a passes: 14.13 14.98
|
|---|
| 689 | 4. q.t.: 0.01 0.00
|
|---|
| 690 | MO ints store: 0.00 0.00
|
|---|
| 691 | ints+1qt+2qt+3qt: 14.12 14.96
|
|---|
| 692 | tbint_tform_ikjy (im|jA): 13.93 14.69
|
|---|
| 693 | mp2-r12/a passes: 13.56 14.32
|
|---|
| 694 | 4. q.t.: 0.08 0.08
|
|---|
| 695 | MO ints store: 0.00 0.00
|
|---|
| 696 | ints+1qt+2qt+3qt: 13.47 14.23
|
|---|
| 697 | tbint_tform_ikjy (km|lfA): 76.02 79.82
|
|---|
| 698 | mp2-r12/a passes: 75.64 79.41
|
|---|
| 699 | 4. q.t.: 0.08 0.09
|
|---|
| 700 | MO ints store: 0.01 0.00
|
|---|
| 701 | ints+1qt+2qt+3qt: 75.55 79.31
|
|---|
| 702 | tbint_tform_ikjy (kp|lfq): 13.23 16.43
|
|---|
| 703 | mp2-r12/a passes: 13.22 16.42
|
|---|
| 704 | 4. q.t.: 0.00 0.00
|
|---|
| 705 | MO ints store: 0.00 0.00
|
|---|
| 706 | ints+1qt+2qt+3qt: 13.21 16.41
|
|---|
| 707 | tbint_tform_ikjy (lfm|kA): 254.22 273.47
|
|---|
| 708 | mp2-r12/a passes: 253.86 273.05
|
|---|
| 709 | 4. q.t.: 0.07 0.08
|
|---|
| 710 | MO ints store: 0.00 0.00
|
|---|
| 711 | ints+1qt+2qt+3qt: 253.77 272.95
|
|---|
| 712 | mp2-r12/a pair energies: 0.01 0.01
|
|---|
| 713 | mp2-r12/a' pair energies: 0.02 0.02
|
|---|
| 714 | mp2-r12a intermeds: 15.69 17.05
|
|---|
| 715 | intermediates: 0.09 0.09
|
|---|
| 716 | MO ints contraction: 0.02 0.05
|
|---|
| 717 | MO ints retrieve: 0.02 0.01
|
|---|
| 718 | tbint_tform_ikjy (ik|jy): 14.64 15.76
|
|---|
| 719 | mp2-r12/a passes: 14.29 15.38
|
|---|
| 720 | 4. q.t.: 0.14 0.16
|
|---|
| 721 | MO ints store: 0.01 0.01
|
|---|
| 722 | ints+1qt+2qt+3qt: 14.11 15.20
|
|---|
| 723 | tbint_tform_ikjy (ip|jq): 0.94 1.02
|
|---|
| 724 | mp2-r12/a passes: 0.93 1.02
|
|---|
| 725 | 4. q.t.: 0.00 0.00
|
|---|
| 726 | MO ints store: 0.00 0.00
|
|---|
| 727 | ints+1qt+2qt+3qt: 0.92 1.01
|
|---|
| 728 | vector: 2.88 3.05
|
|---|
| 729 | density: 0.01 0.01
|
|---|
| 730 | evals: 0.02 0.03
|
|---|
| 731 | extrap: 0.05 0.05
|
|---|
| 732 | fock: 2.75 2.91
|
|---|
| 733 | accum: 0.00 0.00
|
|---|
| 734 | ao_gmat: 2.18 2.32
|
|---|
| 735 | start thread: 2.18 2.32
|
|---|
| 736 | stop thread: 0.00 0.00
|
|---|
| 737 | init pmax: 0.00 0.00
|
|---|
| 738 | local data: 0.02 0.01
|
|---|
| 739 | setup: 0.23 0.26
|
|---|
| 740 | sum: 0.00 0.00
|
|---|
| 741 | symm: 0.28 0.29
|
|---|
| 742 | input: 0.31 0.34
|
|---|
| 743 |
|
|---|
| 744 | End Time: Tue Aug 2 14:11:19 2005
|
|---|
| 745 |
|
|---|
