| 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 14:12:27 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_nogebc
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| 42 | restart_file = methods_mp2r12ap_nogebc.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 A 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: 3486328 Bytes
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| 175 | Total memory used per node: 4955944 Bytes
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| 176 | Memory required for one pass: 4955944 Bytes
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| 177 | Minimum memory required: 3824264 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: 3486328 Bytes
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| 208 | Total memory used per node: 5549704 Bytes
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| 209 | Memory required for one pass: 5549704 Bytes
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| 210 | Minimum memory required: 3952584 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 (ia|jB_f) 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: 2762104 Bytes
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| 236 | Total memory used per node: 4385096 Bytes
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| 237 | Memory required for one pass: 4385096 Bytes
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| 238 | Minimum memory required: 3203384 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 (ia|jB_f) integrals evaluator (transform type ikjy)
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| 257 | Detecting non-totally-symmetric integrals ... none
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| 258 | Computing intermediates on 1 processors
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| 259 | Exited A intermediate evaluator
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| 260 |
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| 261 | Entered MP2 T2 amplitude evaluator
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| 262 | Computing intermediates on 1 processors
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| 263 | Exited MP2 T2 amplitude evaluator
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| 264 |
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| 265 | Entered R amplitude evaluator
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| 266 | Computing intermediates on 1 processors
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| 267 | Exited R amplitude evaluator
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| 268 |
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| 269 | Entered B(GBC1) intermediate evaluator
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| 270 |
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| 271 | Entered Coulomb matrix evaluator
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| 272 | Entered (mn|xy) integrals evaluator (transform type ijxy)
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| 273 | Memory available per node: 10000000 Bytes
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| 274 | Static memory used per node: 3483936 Bytes
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| 275 | Total memory used per node: 4953552 Bytes
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| 276 | Memory required for one pass: 4953552 Bytes
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| 277 | Minimum memory required: 3821872 Bytes
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| 278 | Number of passes: 1
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| 279 | Batch size: 5
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| 280 | Beginning pass 1
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| 281 | Begin loop over shells (ints, 1+2 q.t.)
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| 282 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 283 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
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| 284 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
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| 285 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
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| 286 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
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| 287 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
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| 288 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
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| 289 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
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| 290 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
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| 291 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
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| 292 | End of loop over shells
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| 293 | Begin third q.t.
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| 294 | End of third q.t.
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| 295 | Begin fourth q.t.
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| 296 | End of fourth q.t.
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| 297 | Exited (mn|xy) integrals evaluator (transform type ijxy)
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| 298 | Detecting non-totally-symmetric integrals ... none
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| 299 | Begin computation of Coulomb matrix
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| 300 | Computing intermediates on 1 processors
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| 301 | End of computation of Coulomb matrix
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| 302 | Exited Coulomb matrix evaluator
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| 303 |
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| 304 | Entered exchange matrix evaluator
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| 305 | Entered (mx|ny) integrals evaluator (transform type ikjy)
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| 306 | Memory available per node: 10000000 Bytes
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| 307 | Static memory used per node: 3483936 Bytes
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| 308 | Total memory used per node: 5547312 Bytes
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| 309 | Memory required for one pass: 5547312 Bytes
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| 310 | Minimum memory required: 3950192 Bytes
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| 311 | Number of passes: 1
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| 312 | Batch size: 5
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| 313 | Beginning pass 1
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| 314 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 315 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
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| 316 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
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| 317 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
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| 318 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
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| 319 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
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| 320 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
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| 321 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
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| 322 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
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| 323 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
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| 324 | End of loop over shells
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| 325 | Begin fourth q.t.
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| 326 | End of fourth q.t.
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| 327 | Exited (mx|ny) integrals evaluator (transform type ikjy)
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| 328 | Detecting non-totally-symmetric integrals ... none
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| 329 | Begin computation of exchange matrix
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| 330 | Computing intermediates on 1 processors
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| 331 | End of computation of exchange matrix
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| 332 | Exited exchange matrix evaluator
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| 333 | Entered (im|jA) integrals evaluator (transform type ikjy)
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| 334 | Memory available per node: 10000000 Bytes
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| 335 | Static memory used per node: 3483568 Bytes
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| 336 | Total memory used per node: 3971608 Bytes
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| 337 | Memory required for one pass: 3971608 Bytes
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| 338 | Minimum memory required: 3615448 Bytes
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| 339 | Number of passes: 1
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| 340 | Batch size: 4
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| 341 | Beginning pass 1
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| 342 | Begin loop over shells (ints, 1+2+3 q.t.)
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| 343 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
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| 344 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
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| 345 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
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| 346 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
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| 347 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
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| 348 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
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| 349 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
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| 350 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
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| 351 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
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| 352 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
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| 353 | End of loop over shells
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| 354 | Begin fourth q.t.
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| 355 | End of fourth q.t.
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| 356 | Exited (im|jA) integrals evaluator (transform type ikjy)
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| 357 | Detecting non-totally-symmetric integrals ... none
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| 358 | Entered (iMf|jA) integrals evaluator (transform type ikjy)
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| 359 | Memory available per node: 10000000 Bytes
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| 360 | Static memory used per node: 3630448 Bytes
|
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| 361 | Total memory used per node: 4788248 Bytes
|
|---|
| 362 | Memory required for one pass: 4788248 Bytes
|
|---|
| 363 | Minimum memory required: 3929768 Bytes
|
|---|
| 364 | Number of passes: 1
|
|---|
| 365 | Batch size: 4
|
|---|
| 366 | Beginning pass 1
|
|---|
| 367 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 368 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 369 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
|
|---|
| 370 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
|
|---|
| 371 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
|
|---|
| 372 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
|
|---|
| 373 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
|
|---|
| 374 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
|
|---|
| 375 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
|
|---|
| 376 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
|
|---|
| 377 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
|
|---|
| 378 | End of loop over shells
|
|---|
| 379 | Begin fourth q.t.
|
|---|
| 380 | End of fourth q.t.
|
|---|
| 381 | Exited (iMf|jA) integrals evaluator (transform type ikjy)
|
|---|
| 382 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 383 | Computing intermediates on 1 processors
|
|---|
| 384 | Entered (iMf|ja) integrals evaluator (transform type ikjy)
|
|---|
| 385 | Memory available per node: 10000000 Bytes
|
|---|
| 386 | Static memory used per node: 2728616 Bytes
|
|---|
| 387 | Total memory used per node: 3282376 Bytes
|
|---|
| 388 | Memory required for one pass: 3282376 Bytes
|
|---|
| 389 | Minimum memory required: 2867896 Bytes
|
|---|
| 390 | Number of passes: 1
|
|---|
| 391 | Batch size: 4
|
|---|
| 392 | Beginning pass 1
|
|---|
| 393 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 394 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
|
|---|
| 395 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
|
|---|
| 396 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
|
|---|
| 397 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
|
|---|
| 398 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
|
|---|
| 399 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
|
|---|
| 400 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
|
|---|
| 401 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
|
|---|
| 402 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
|
|---|
| 403 | End of loop over shells
|
|---|
| 404 | Begin fourth q.t.
|
|---|
| 405 | End of fourth q.t.
|
|---|
| 406 | Exited (iMf|ja) integrals evaluator (transform type ikjy)
|
|---|
| 407 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 408 | Computing intermediates on 1 processors
|
|---|
| 409 | Exited B(GBC1) intermediate evaluator
|
|---|
| 410 |
|
|---|
| 411 | Entered B(GBC2) intermediate evaluator
|
|---|
| 412 |
|
|---|
| 413 | Entered Coulomb matrix evaluator
|
|---|
| 414 | Entered (mn|xy) integrals evaluator (transform type ijxy)
|
|---|
| 415 | Memory available per node: 10000000 Bytes
|
|---|
| 416 | Static memory used per node: 3483752 Bytes
|
|---|
| 417 | Total memory used per node: 4953368 Bytes
|
|---|
| 418 | Memory required for one pass: 4953368 Bytes
|
|---|
| 419 | Minimum memory required: 3821688 Bytes
|
|---|
| 420 | Number of passes: 1
|
|---|
| 421 | Batch size: 5
|
|---|
| 422 | Beginning pass 1
|
|---|
| 423 | Begin loop over shells (ints, 1+2 q.t.)
|
|---|
| 424 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 425 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
|
|---|
| 426 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
|
|---|
| 427 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
|
|---|
| 428 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
|
|---|
| 429 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
|
|---|
| 430 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
|
|---|
| 431 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
|
|---|
| 432 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
|
|---|
| 433 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
|
|---|
| 434 | End of loop over shells
|
|---|
| 435 | Begin third q.t.
|
|---|
| 436 | End of third q.t.
|
|---|
| 437 | Begin fourth q.t.
|
|---|
| 438 | End of fourth q.t.
|
|---|
| 439 | Exited (mn|xy) integrals evaluator (transform type ijxy)
|
|---|
| 440 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 441 | Begin computation of Coulomb matrix
|
|---|
| 442 | Computing intermediates on 1 processors
|
|---|
| 443 | End of computation of Coulomb matrix
|
|---|
| 444 | Exited Coulomb matrix evaluator
|
|---|
| 445 |
|
|---|
| 446 | Entered exchange matrix evaluator
|
|---|
| 447 | Entered (mx|ny) integrals evaluator (transform type ikjy)
|
|---|
| 448 | Memory available per node: 10000000 Bytes
|
|---|
| 449 | Static memory used per node: 3483752 Bytes
|
|---|
| 450 | Total memory used per node: 5547128 Bytes
|
|---|
| 451 | Memory required for one pass: 5547128 Bytes
|
|---|
| 452 | Minimum memory required: 3950008 Bytes
|
|---|
| 453 | Number of passes: 1
|
|---|
| 454 | Batch size: 5
|
|---|
| 455 | Beginning pass 1
|
|---|
| 456 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 457 | working on shell pair ( 0 0), 0.000% complete (0 of 36)
|
|---|
| 458 | working on shell pair ( 2 1), 11.111% complete (4 of 36)
|
|---|
| 459 | working on shell pair ( 3 2), 22.222% complete (8 of 36)
|
|---|
| 460 | working on shell pair ( 4 2), 33.333% complete (12 of 36)
|
|---|
| 461 | working on shell pair ( 5 1), 44.444% complete (16 of 36)
|
|---|
| 462 | working on shell pair ( 5 5), 55.556% complete (20 of 36)
|
|---|
| 463 | working on shell pair ( 6 3), 66.667% complete (24 of 36)
|
|---|
| 464 | working on shell pair ( 7 0), 77.778% complete (28 of 36)
|
|---|
| 465 | working on shell pair ( 7 4), 88.889% complete (32 of 36)
|
|---|
| 466 | End of loop over shells
|
|---|
| 467 | Begin fourth q.t.
|
|---|
| 468 | End of fourth q.t.
|
|---|
| 469 | Exited (mx|ny) integrals evaluator (transform type ikjy)
|
|---|
| 470 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 471 | Begin computation of exchange matrix
|
|---|
| 472 | Computing intermediates on 1 processors
|
|---|
| 473 | End of computation of exchange matrix
|
|---|
| 474 | Exited exchange matrix evaluator
|
|---|
| 475 | Entered (im|jA) integrals evaluator (transform type ikjy)
|
|---|
| 476 | Memory available per node: 10000000 Bytes
|
|---|
| 477 | Static memory used per node: 3483568 Bytes
|
|---|
| 478 | Total memory used per node: 3971608 Bytes
|
|---|
| 479 | Memory required for one pass: 3971608 Bytes
|
|---|
| 480 | Minimum memory required: 3615448 Bytes
|
|---|
| 481 | Number of passes: 1
|
|---|
| 482 | Batch size: 4
|
|---|
| 483 | Beginning pass 1
|
|---|
| 484 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 485 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 486 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
|
|---|
| 487 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
|
|---|
| 488 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
|
|---|
| 489 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
|
|---|
| 490 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
|
|---|
| 491 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
|
|---|
| 492 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
|
|---|
| 493 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
|
|---|
| 494 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
|
|---|
| 495 | End of loop over shells
|
|---|
| 496 | Begin fourth q.t.
|
|---|
| 497 | End of fourth q.t.
|
|---|
| 498 | Exited (im|jA) integrals evaluator (transform type ikjy)
|
|---|
| 499 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 500 | Entered (km|lfA) integrals evaluator (transform type ikjy)
|
|---|
| 501 | Memory available per node: 10000000 Bytes
|
|---|
| 502 | Static memory used per node: 3944896 Bytes
|
|---|
| 503 | Total memory used per node: 4458024 Bytes
|
|---|
| 504 | Memory required for one pass: 4458024 Bytes
|
|---|
| 505 | Minimum memory required: 4083048 Bytes
|
|---|
| 506 | Number of passes: 1
|
|---|
| 507 | Batch size: 4
|
|---|
| 508 | Beginning pass 1
|
|---|
| 509 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 510 | working on shell pair ( 0 0), 0.000% complete (0 of 4753)
|
|---|
| 511 | working on shell pair ( 30 10), 9.994% complete (475 of 4753)
|
|---|
| 512 | working on shell pair ( 43 4), 19.987% complete (950 of 4753)
|
|---|
| 513 | working on shell pair ( 52 47), 29.981% complete (1425 of 4753)
|
|---|
| 514 | working on shell pair ( 61 9), 39.975% complete (1900 of 4753)
|
|---|
| 515 | working on shell pair ( 68 29), 49.968% complete (2375 of 4753)
|
|---|
| 516 | working on shell pair ( 75 0), 59.962% complete (2850 of 4753)
|
|---|
| 517 | working on shell pair ( 81 4), 69.956% complete (3325 of 4753)
|
|---|
| 518 | working on shell pair ( 86 59), 79.950% complete (3800 of 4753)
|
|---|
| 519 | working on shell pair ( 91 89), 89.943% complete (4275 of 4753)
|
|---|
| 520 | working on shell pair ( 96 94), 99.937% complete (4750 of 4753)
|
|---|
| 521 | End of loop over shells
|
|---|
| 522 | Begin fourth q.t.
|
|---|
| 523 | End of fourth q.t.
|
|---|
| 524 | Exited (km|lfA) integrals evaluator (transform type ikjy)
|
|---|
| 525 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 526 | Entered (lfm|kA) integrals evaluator (transform type ikjy)
|
|---|
| 527 | Memory available per node: 10000000 Bytes
|
|---|
| 528 | Static memory used per node: 3628056 Bytes
|
|---|
| 529 | Total memory used per node: 4116096 Bytes
|
|---|
| 530 | Memory required for one pass: 4116096 Bytes
|
|---|
| 531 | Minimum memory required: 3759936 Bytes
|
|---|
| 532 | Number of passes: 1
|
|---|
| 533 | Batch size: 4
|
|---|
| 534 | Beginning pass 1
|
|---|
| 535 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 536 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 537 | working on shell pair ( 9 6), 10.052% complete (78 of 776)
|
|---|
| 538 | working on shell pair ( 19 4), 20.103% complete (156 of 776)
|
|---|
| 539 | working on shell pair ( 29 2), 30.155% complete (234 of 776)
|
|---|
| 540 | working on shell pair ( 39 0), 40.206% complete (312 of 776)
|
|---|
| 541 | working on shell pair ( 48 6), 50.258% complete (390 of 776)
|
|---|
| 542 | working on shell pair ( 58 4), 60.309% complete (468 of 776)
|
|---|
| 543 | working on shell pair ( 68 2), 70.361% complete (546 of 776)
|
|---|
| 544 | working on shell pair ( 78 0), 80.412% complete (624 of 776)
|
|---|
| 545 | working on shell pair ( 87 6), 90.464% complete (702 of 776)
|
|---|
| 546 | End of loop over shells
|
|---|
| 547 | Begin fourth q.t.
|
|---|
| 548 | End of fourth q.t.
|
|---|
| 549 | Exited (lfm|kA) integrals evaluator (transform type ikjy)
|
|---|
| 550 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 551 | Computing intermediates on 1 processors
|
|---|
| 552 | Entered (kp|lfq) integrals evaluator (transform type ikjy)
|
|---|
| 553 | Memory available per node: 10000000 Bytes
|
|---|
| 554 | Static memory used per node: 2730456 Bytes
|
|---|
| 555 | Total memory used per node: 2974072 Bytes
|
|---|
| 556 | Memory required for one pass: 2974072 Bytes
|
|---|
| 557 | Minimum memory required: 2795224 Bytes
|
|---|
| 558 | Number of passes: 1
|
|---|
| 559 | Batch size: 4
|
|---|
| 560 | Beginning pass 1
|
|---|
| 561 | Begin loop over shells (ints, 1+2+3 q.t.)
|
|---|
| 562 | working on shell pair ( 0 0), 0.000% complete (0 of 776)
|
|---|
| 563 | working on shell pair ( 0 78), 10.052% complete (78 of 776)
|
|---|
| 564 | working on shell pair ( 1 59), 20.103% complete (156 of 776)
|
|---|
| 565 | working on shell pair ( 2 40), 30.155% complete (234 of 776)
|
|---|
| 566 | working on shell pair ( 3 21), 40.206% complete (312 of 776)
|
|---|
| 567 | working on shell pair ( 4 2), 50.258% complete (390 of 776)
|
|---|
| 568 | working on shell pair ( 4 80), 60.309% complete (468 of 776)
|
|---|
| 569 | working on shell pair ( 5 61), 70.361% complete (546 of 776)
|
|---|
| 570 | working on shell pair ( 6 42), 80.412% complete (624 of 776)
|
|---|
| 571 | working on shell pair ( 7 23), 90.464% complete (702 of 776)
|
|---|
| 572 | End of loop over shells
|
|---|
| 573 | Begin fourth q.t.
|
|---|
| 574 | End of fourth q.t.
|
|---|
| 575 | Exited (kp|lfq) integrals evaluator (transform type ikjy)
|
|---|
| 576 | Detecting non-totally-symmetric integrals ... none
|
|---|
| 577 | Exited B(GBC2) intermediate evaluator
|
|---|
| 578 |
|
|---|
| 579 | Singlet MBPT2-R12/A pair energies:
|
|---|
| 580 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 581 | ----- ----- ------------ ------------ ------------
|
|---|
| 582 | 1 1 -0.007607618 -0.003825571 -0.011433189
|
|---|
| 583 | 2 1 -0.008531603 -0.008410886 -0.016942489
|
|---|
| 584 | 2 2 -0.018168074 -0.006951237 -0.025119311
|
|---|
| 585 | 3 1 -0.008531603 -0.008410886 -0.016942489
|
|---|
| 586 | 3 2 -0.011353110 -0.003999586 -0.015352696
|
|---|
| 587 | 3 3 -0.018168074 -0.006951237 -0.025119311
|
|---|
| 588 | 4 1 -0.008531603 -0.008410886 -0.016942489
|
|---|
| 589 | 4 2 -0.011353110 -0.003999586 -0.015352696
|
|---|
| 590 | 4 3 -0.011353110 -0.003999586 -0.015352696
|
|---|
| 591 | 4 4 -0.018168074 -0.006951237 -0.025119311
|
|---|
| 592 |
|
|---|
| 593 | Triplet MBPT2-R12/A pair energies:
|
|---|
| 594 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 595 | ----- ----- ------------ ------------ ------------
|
|---|
| 596 | 2 1 -0.005219294 -0.001987275 -0.007206569
|
|---|
| 597 | 3 1 -0.005219294 -0.001987275 -0.007206569
|
|---|
| 598 | 3 2 -0.023149882 -0.004518502 -0.027668384
|
|---|
| 599 | 4 1 -0.005219294 -0.001987275 -0.007206569
|
|---|
| 600 | 4 2 -0.023149882 -0.004518502 -0.027668384
|
|---|
| 601 | 4 3 -0.023149882 -0.004518502 -0.027668384
|
|---|
| 602 |
|
|---|
| 603 | Singlet MP2 correlation energy [au]: -0.121765980140
|
|---|
| 604 | Triplet MP2 correlation energy [au]: -0.085107528406
|
|---|
| 605 | Singlet (MP2)-R12/ A correlation energy [au]: -0.061910698006
|
|---|
| 606 | Triplet (MP2)-R12/ A correlation energy [au]: -0.019517329470
|
|---|
| 607 | Singlet MP2-R12/ A correlation energy [au]: -0.183676678146
|
|---|
| 608 | Triplet MP2-R12/ A correlation energy [au]: -0.104624857875
|
|---|
| 609 |
|
|---|
| 610 | RHF energy [au]: -128.496349730541
|
|---|
| 611 | MP2 correlation energy [au]: -0.206873508546
|
|---|
| 612 | (MBPT2)-R12/ A correlation energy [au]: -0.081428027475
|
|---|
| 613 | MBPT2-R12/ A correlation energy [au]: -0.288301536021
|
|---|
| 614 | MBPT2-R12/ A energy [au]: -128.784651266562
|
|---|
| 615 |
|
|---|
| 616 |
|
|---|
| 617 | Singlet MBPT2-R12/A' pair energies:
|
|---|
| 618 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 619 | ----- ----- ------------ ------------ ------------
|
|---|
| 620 | 1 1 -0.007607618 -0.003700764 -0.011308382
|
|---|
| 621 | 2 1 -0.008531603 -0.008457627 -0.016989230
|
|---|
| 622 | 2 2 -0.018168074 -0.007209996 -0.025378070
|
|---|
| 623 | 3 1 -0.008531603 -0.008457627 -0.016989230
|
|---|
| 624 | 3 2 -0.011353110 -0.004042553 -0.015395663
|
|---|
| 625 | 3 3 -0.018168074 -0.007209996 -0.025378070
|
|---|
| 626 | 4 1 -0.008531603 -0.008457627 -0.016989230
|
|---|
| 627 | 4 2 -0.011353110 -0.004042553 -0.015395663
|
|---|
| 628 | 4 3 -0.011353110 -0.004042553 -0.015395663
|
|---|
| 629 | 4 4 -0.018168074 -0.007209996 -0.025378070
|
|---|
| 630 |
|
|---|
| 631 | Triplet MBPT2-R12/A' pair energies:
|
|---|
| 632 | i j mp2(ij) r12(ij) mp2-r12(ij)
|
|---|
| 633 | ----- ----- ------------ ------------ ------------
|
|---|
| 634 | 2 1 -0.005219294 -0.002000997 -0.007220291
|
|---|
| 635 | 3 1 -0.005219294 -0.002000997 -0.007220291
|
|---|
| 636 | 3 2 -0.023149882 -0.004570937 -0.027720820
|
|---|
| 637 | 4 1 -0.005219294 -0.002000997 -0.007220291
|
|---|
| 638 | 4 2 -0.023149882 -0.004570937 -0.027720820
|
|---|
| 639 | 4 3 -0.023149882 -0.004570937 -0.027720820
|
|---|
| 640 |
|
|---|
| 641 | Singlet MP2 correlation energy [au]: -0.121765980140
|
|---|
| 642 | Triplet MP2 correlation energy [au]: -0.085107528406
|
|---|
| 643 | Singlet (MP2)-R12/A' correlation energy [au]: -0.062831292196
|
|---|
| 644 | Triplet (MP2)-R12/A' correlation energy [au]: -0.019715802766
|
|---|
| 645 | Singlet MP2-R12/A' correlation energy [au]: -0.184597272336
|
|---|
| 646 | Triplet MP2-R12/A' correlation energy [au]: -0.104823331172
|
|---|
| 647 |
|
|---|
| 648 | RHF energy [au]: -128.496349730541
|
|---|
| 649 | MP2 correlation energy [au]: -0.206873508546
|
|---|
| 650 | (MBPT2)-R12/A' correlation energy [au]: -0.082547094963
|
|---|
| 651 | MBPT2-R12/A' correlation energy [au]: -0.289420603509
|
|---|
| 652 | MBPT2-R12/A' energy [au]: -128.785770334049
|
|---|
| 653 |
|
|---|
| 654 | Value of the MolecularEnergy: -128.7857703340
|
|---|
| 655 |
|
|---|
| 656 | MBPT2_R12:
|
|---|
| 657 | GBC assumed: false
|
|---|
| 658 | EBC assumed: false
|
|---|
| 659 | ABS method variant: CABS+ (Valeev using the union of OBS and ABS for RI)
|
|---|
| 660 | Standard Approximation: A'
|
|---|
| 661 | Spin-adapted algorithm: true
|
|---|
| 662 | How to Store Transformed Integrals: posix
|
|---|
| 663 |
|
|---|
| 664 | Transformed Integrals file suffix: ./methods_mp2r12ap_nogebc.r12ints
|
|---|
| 665 |
|
|---|
| 666 | Auxiliary Basis Set (ABS):
|
|---|
| 667 | GaussianBasisSet:
|
|---|
| 668 | nbasis = 299
|
|---|
| 669 | nshell = 89
|
|---|
| 670 | nprim = 89
|
|---|
| 671 | name = "K32s15f"
|
|---|
| 672 |
|
|---|
| 673 | Virtuals Basis Set (VBS):
|
|---|
| 674 | GaussianBasisSet:
|
|---|
| 675 | nbasis = 23
|
|---|
| 676 | nshell = 8
|
|---|
| 677 | nprim = 17
|
|---|
| 678 | name = "aug-cc-pVDZ"
|
|---|
| 679 |
|
|---|
| 680 | MBPT2:
|
|---|
| 681 | Function Parameters:
|
|---|
| 682 | value_accuracy = 4.203565e-08 (1.000000e-06) (computed)
|
|---|
| 683 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 684 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 685 |
|
|---|
| 686 | Molecule:
|
|---|
| 687 | Molecular formula: Ne
|
|---|
| 688 | molecule<Molecule>: (
|
|---|
| 689 | symmetry = d2h
|
|---|
| 690 | unit = "angstrom"
|
|---|
| 691 | { n atoms geometry }={
|
|---|
| 692 | 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 693 | }
|
|---|
| 694 | )
|
|---|
| 695 | Atomic Masses:
|
|---|
| 696 | 19.99244
|
|---|
| 697 |
|
|---|
| 698 | Electronic basis:
|
|---|
| 699 | GaussianBasisSet:
|
|---|
| 700 | nbasis = 23
|
|---|
| 701 | nshell = 8
|
|---|
| 702 | nprim = 17
|
|---|
| 703 | name = "aug-cc-pVDZ"
|
|---|
| 704 | Reference Wavefunction:
|
|---|
| 705 | Function Parameters:
|
|---|
| 706 | value_accuracy = 4.203565e-10 (1.000000e-08) (computed)
|
|---|
| 707 | gradient_accuracy = 0.000000e+00 (1.000000e-06)
|
|---|
| 708 | hessian_accuracy = 0.000000e+00 (1.000000e-04)
|
|---|
| 709 |
|
|---|
| 710 | Molecule:
|
|---|
| 711 | Molecular formula: Ne
|
|---|
| 712 | molecule<Molecule>: (
|
|---|
| 713 | symmetry = d2h
|
|---|
| 714 | unit = "angstrom"
|
|---|
| 715 | { n atoms geometry }={
|
|---|
| 716 | 1 Ne [ 0.0000000000 0.0000000000 0.0000000000]
|
|---|
| 717 | }
|
|---|
| 718 | )
|
|---|
| 719 | Atomic Masses:
|
|---|
| 720 | 19.99244
|
|---|
| 721 |
|
|---|
| 722 | Electronic basis:
|
|---|
| 723 | GaussianBasisSet:
|
|---|
| 724 | nbasis = 23
|
|---|
| 725 | nshell = 8
|
|---|
| 726 | nprim = 17
|
|---|
| 727 | name = "aug-cc-pVDZ"
|
|---|
| 728 | SCF Parameters:
|
|---|
| 729 | maxiter = 40
|
|---|
| 730 | density_reset_frequency = 10
|
|---|
| 731 | level_shift = 0.000000
|
|---|
| 732 |
|
|---|
| 733 | CLSCF Parameters:
|
|---|
| 734 | charge = 0
|
|---|
| 735 | ndocc = 5
|
|---|
| 736 | docc = [ 2 0 0 0 0 1 1 1 ]
|
|---|
| 737 |
|
|---|
| 738 |
|
|---|
| 739 | CPU Wall
|
|---|
| 740 | mpqc: 772.37 814.23
|
|---|
| 741 | calc: 772.05 813.91
|
|---|
| 742 | mp2-r12/a energy: 772.05 813.91
|
|---|
| 743 | A intermediate: 42.32 46.55
|
|---|
| 744 | MO ints retrieve: 0.00 0.00
|
|---|
| 745 | coulomb: 13.83 14.77
|
|---|
| 746 | MO ints retrieve: 0.00 0.00
|
|---|
| 747 | tbint_tform_ijxy (mn|xy): 13.77 14.61
|
|---|
| 748 | mp2-r12/a passes: 13.43 14.22
|
|---|
| 749 | 3. q.t.: 0.16 0.16
|
|---|
| 750 | 4. q.t.: 0.00 0.05
|
|---|
| 751 | MO ints store: 0.02 0.01
|
|---|
| 752 | ints+1qt+2qt: 13.23 13.97
|
|---|
| 753 | exchange: 14.29 15.16
|
|---|
| 754 | MO ints retrieve: 0.00 0.00
|
|---|
| 755 | tbint_tform_ikjy (mx|ny): 14.22 15.00
|
|---|
| 756 | mp2-r12/a passes: 14.21 14.99
|
|---|
| 757 | 4. q.t.: 0.01 0.01
|
|---|
| 758 | MO ints store: 0.01 0.01
|
|---|
| 759 | ints+1qt+2qt+3qt: 14.15 14.93
|
|---|
| 760 | tbint_tform_ikjy (ia|jB_f): 14.01 16.41
|
|---|
| 761 | mp2-r12/a passes: 13.96 16.36
|
|---|
| 762 | 4. q.t.: 0.01 0.01
|
|---|
| 763 | MO ints store: 0.01 0.00
|
|---|
| 764 | ints+1qt+2qt+3qt: 13.94 16.34
|
|---|
| 765 | B(GBC1) intermediate: 312.17 328.24
|
|---|
| 766 | MO ints retrieve: 0.00 0.01
|
|---|
| 767 | coulomb: 13.87 14.75
|
|---|
| 768 | MO ints retrieve: 0.00 0.00
|
|---|
| 769 | tbint_tform_ijxy (mn|xy): 13.84 14.64
|
|---|
| 770 | mp2-r12/a passes: 13.47 14.24
|
|---|
| 771 | 3. q.t.: 0.15 0.16
|
|---|
| 772 | 4. q.t.: 0.00 0.00
|
|---|
| 773 | MO ints store: 0.00 0.00
|
|---|
| 774 | ints+1qt+2qt: 13.30 14.06
|
|---|
| 775 | exchange: 14.03 15.04
|
|---|
| 776 | MO ints retrieve: 0.00 0.00
|
|---|
| 777 | tbint_tform_ikjy (mx|ny): 14.02 14.93
|
|---|
| 778 | mp2-r12/a passes: 14.01 14.92
|
|---|
| 779 | 4. q.t.: 0.00 0.00
|
|---|
| 780 | MO ints store: 0.00 0.00
|
|---|
| 781 | ints+1qt+2qt+3qt: 14.00 14.90
|
|---|
| 782 | tbint_tform_ikjy (iMf|jA): 256.91 269.05
|
|---|
| 783 | mp2-r12/a passes: 256.57 268.68
|
|---|
| 784 | 4. q.t.: 0.07 0.08
|
|---|
| 785 | MO ints store: 0.01 0.00
|
|---|
| 786 | ints+1qt+2qt+3qt: 256.48 268.58
|
|---|
| 787 | tbint_tform_ikjy (iMf|ja): 13.23 14.03
|
|---|
| 788 | mp2-r12/a passes: 13.21 14.01
|
|---|
| 789 | 4. q.t.: 0.00 0.00
|
|---|
| 790 | MO ints store: 0.00 0.00
|
|---|
| 791 | ints+1qt+2qt+3qt: 13.21 14.01
|
|---|
| 792 | tbint_tform_ikjy (im|jA): 13.92 14.67
|
|---|
| 793 | mp2-r12/a passes: 13.54 14.27
|
|---|
| 794 | 4. q.t.: 0.07 0.08
|
|---|
| 795 | MO ints store: 0.00 0.00
|
|---|
| 796 | ints+1qt+2qt+3qt: 13.46 14.17
|
|---|
| 797 | B(GBC2) intermediate: 386.58 405.12
|
|---|
| 798 | MO ints retrieve: 0.02 0.01
|
|---|
| 799 | coulomb: 13.68 14.69
|
|---|
| 800 | MO ints retrieve: 0.00 0.00
|
|---|
| 801 | tbint_tform_ijxy (mn|xy): 13.67 14.59
|
|---|
| 802 | mp2-r12/a passes: 13.30 14.22
|
|---|
| 803 | 3. q.t.: 0.15 0.20
|
|---|
| 804 | 4. q.t.: 0.00 0.00
|
|---|
| 805 | MO ints store: 0.00 0.00
|
|---|
| 806 | ints+1qt+2qt: 13.14 14.00
|
|---|
| 807 | exchange: 14.14 15.08
|
|---|
| 808 | MO ints retrieve: 0.00 0.00
|
|---|
| 809 | tbint_tform_ikjy (mx|ny): 14.13 14.98
|
|---|
| 810 | mp2-r12/a passes: 14.12 14.97
|
|---|
| 811 | 4. q.t.: 0.00 0.00
|
|---|
| 812 | MO ints store: 0.00 0.00
|
|---|
| 813 | ints+1qt+2qt+3qt: 14.11 14.95
|
|---|
| 814 | tbint_tform_ikjy (im|jA): 13.92 14.85
|
|---|
| 815 | mp2-r12/a passes: 13.55 14.43
|
|---|
| 816 | 4. q.t.: 0.09 0.08
|
|---|
| 817 | MO ints store: 0.01 0.01
|
|---|
| 818 | ints+1qt+2qt+3qt: 13.44 14.32
|
|---|
| 819 | tbint_tform_ikjy (km|lfA): 76.29 79.67
|
|---|
| 820 | mp2-r12/a passes: 75.90 79.22
|
|---|
| 821 | 4. q.t.: 0.07 0.08
|
|---|
| 822 | MO ints store: 0.01 0.00
|
|---|
| 823 | ints+1qt+2qt+3qt: 75.81 79.13
|
|---|
| 824 | tbint_tform_ikjy (kp|lfq): 13.58 14.47
|
|---|
| 825 | mp2-r12/a passes: 13.56 14.42
|
|---|
| 826 | 4. q.t.: 0.00 0.00
|
|---|
| 827 | MO ints store: 0.00 0.00
|
|---|
| 828 | ints+1qt+2qt+3qt: 13.56 14.41
|
|---|
| 829 | tbint_tform_ikjy (lfm|kA): 254.23 265.25
|
|---|
| 830 | mp2-r12/a passes: 253.88 264.87
|
|---|
| 831 | 4. q.t.: 0.07 0.07
|
|---|
| 832 | MO ints store: 0.01 0.00
|
|---|
| 833 | ints+1qt+2qt+3qt: 253.78 264.78
|
|---|
| 834 | R intermediate: 0.00 0.01
|
|---|
| 835 | MO ints retrieve: 0.00 0.00
|
|---|
| 836 | mp2 t2 amplitudes: 0.01 0.02
|
|---|
| 837 | MO ints retrieve: 0.00 0.00
|
|---|
| 838 | mp2-r12/a pair energies: 0.01 0.01
|
|---|
| 839 | mp2-r12/a' pair energies: 0.80 0.88
|
|---|
| 840 | mp2-r12a intermeds: 15.59 16.71
|
|---|
| 841 | intermediates: 0.08 0.09
|
|---|
| 842 | MO ints contraction: 0.06 0.05
|
|---|
| 843 | MO ints retrieve: 0.00 0.01
|
|---|
| 844 | tbint_tform_ikjy (ik|jy): 14.56 15.40
|
|---|
| 845 | mp2-r12/a passes: 14.20 14.98
|
|---|
| 846 | 4. q.t.: 0.15 0.16
|
|---|
| 847 | MO ints store: 0.01 0.01
|
|---|
| 848 | ints+1qt+2qt+3qt: 14.02 14.79
|
|---|
| 849 | tbint_tform_ikjy (ip|jq): 0.92 1.07
|
|---|
| 850 | mp2-r12/a passes: 0.92 1.06
|
|---|
| 851 | 4. q.t.: 0.00 0.00
|
|---|
| 852 | MO ints store: 0.00 0.00
|
|---|
| 853 | ints+1qt+2qt+3qt: 0.92 1.05
|
|---|
| 854 | vector: 2.90 2.99
|
|---|
| 855 | density: 0.01 0.01
|
|---|
| 856 | evals: 0.03 0.02
|
|---|
| 857 | extrap: 0.03 0.05
|
|---|
| 858 | fock: 2.77 2.85
|
|---|
| 859 | accum: 0.00 0.00
|
|---|
| 860 | ao_gmat: 2.19 2.29
|
|---|
| 861 | start thread: 2.19 2.29
|
|---|
| 862 | stop thread: 0.00 0.00
|
|---|
| 863 | init pmax: 0.00 0.00
|
|---|
| 864 | local data: 0.01 0.01
|
|---|
| 865 | setup: 0.26 0.25
|
|---|
| 866 | sum: 0.00 0.00
|
|---|
| 867 | symm: 0.29 0.26
|
|---|
| 868 | input: 0.32 0.32
|
|---|
| 869 |
|
|---|
| 870 | End Time: Tue Aug 2 14:26:02 2005
|
|---|
| 871 |
|
|---|
