264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:05:33
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===============
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Quantum Package
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===============
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Git Commit: Cleaning dft with minor bugs corrections for md_sr_pbe
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Git Date : Fri Aug 7 16:56:49 2020 +0200
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Git SHA1 : 68c93406902aab10748e7d365afd5f8b81b74c95
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EZFIO Dir : H2O
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Task server running : tcp://130.120.229.139:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014484 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000318 s ] [ CPU TIME: 0.008578 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014484 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000480 s ] [ CPU TIME: 0.008679 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001765 s ] [ CPU TIME: 0.012214 s ] <<<<< ..
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* Number of inactive MOs 0
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Inactive MOs:
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* mo_label Natural
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* Number of determinants 200
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002451 s ] [ CPU TIME: 0.017302 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002953 s ] [ CPU TIME: 0.021041 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003246 s ] [ CPU TIME: 0.023221 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003686 s ] [ CPU TIME: 0.026462 s ] <<<<< ..
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Read mo_coef
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* Dimension of the psi arrays 100000
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Read psi_det
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* Number of unique beta determinants 53
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* Number of unique alpha determinants 53
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Read psi_coef 200 1
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* Number of active MOs 23
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Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23
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.. >>>>> [ IO READ: io_two_body_rdm_ab ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009261 s ] [ CPU TIME: 0.069310 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009627 s ] [ CPU TIME: 0.072025 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009996 s ] [ CPU TIME: 0.074766 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010334 s ] [ CPU TIME: 0.077291 s ] <<<<< ..
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AO map initialized : 45150
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010940 s ] [ CPU TIME: 0.081226 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011139 s ] [ CPU TIME: 0.082350 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011353 s ] [ CPU TIME: 0.083546 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011787 s ] [ CPU TIME: 0.085985 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012130 s ] [ CPU TIME: 0.087926 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012615 s ] [ CPU TIME: 0.090664 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013225 s ] [ CPU TIME: 0.094255 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013579 s ] [ CPU TIME: 0.096275 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017131 s ] [ CPU TIME: 0.114058 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024982 s ] [ CPU TIME: 0.165216 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.025706 s ] [ CPU TIME: 0.170853 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088595 s ] [ CPU TIME: 0.611386 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113946 s ] [ CPU TIME: 0.789447 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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H 1.000000 0.000000 0.757200 -0.469200
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H 1.000000 0.000000 -0.757200 -0.469200
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O 6.000000 0.000000 0.000000 0.117300
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 0.9578 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 0.250909805297852 MB
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Number of AO integrals : 21772
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cpu time : 20.0492290000000 s
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wall time : 2.52788400650024 s ( x 7.93122981451881 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024662 GB ] [ VIRT MEM : 0.847591 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.538704 s ] [ CPU TIME: 20.130136 s ] <<<<< ..
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Buffers : 0.4180222 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.045544 GB ] [ VIRT MEM : 0.894512 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.540211 s ] [ CPU TIME: 20.140647 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.492790222167969 MB
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Number of MO integrals: 24276
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cpu time : 0.602163000000001 s
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wall time : 7.623600959777832E-002 s ( x 7.89866892531517 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.060962677001953E-003
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* Number of core MOs 0
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Core MOs:
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Core, Inactive and Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23
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MO ERF map initialized
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.. >>>>> [ IO READ: disk_access_mo_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.115932 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.617355 s ] [ CPU TIME: 20.751137 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.115932 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.617561 s ] [ CPU TIME: 20.752662 s ] <<<<< ..
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AO map initialized : 45150
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Providing the AO ijkl_r3 integrals
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Sorting the map
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AO ijkl_r3 integrals provided:
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Size of AO ijkl_r3 map : 0.250909805297852 MB
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Number of AO ERF integrals : 21468
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cpu time : 47.1703770000000 s
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wall time : 5.90286684036255 s ( x 7.99109623775671 )
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i
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|+++++++++++++++++++++++-----------------------------------------|
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j
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|+++++++++++++++++++++++-----------------------------------------|
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k
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|+++++++++++++++++++++++-----------------------------------------|
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l
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|+++++++++++++++++++++++-----------------------------------------|
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Providing the ijkl_r3 molecular integrals
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Buffers : 0.4180222 MB / core
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Molecular ijkl_r3 integrals provided:
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Size of MO ijkl_r3 map 0.393589019775391 MB
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Number of MO ijkl_r3 integrals: 20036
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cpu time : 0.527980999999997 s
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wall time : 6.601309776306152E-002 s ( x 7.99812488568648 )
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Time to provide integral_on_top = 6.02696895599365
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norm_u = 1.80993356296983
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nucl_dist 1.80993356296983
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dx = 1.809933562969833E-003
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.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
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.. >>>>> [ RES MEM : 0.164330 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.654209 s ] [ CPU TIME: 68.992335 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.164330 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.655480 s ] [ CPU TIME: 69.002204 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.164330 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.685443 s ] [ CPU TIME: 69.230737 s ] <<<<< ..
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r =
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0.000000000000000E+000 -1.43090062152067 -0.886659497645941
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r(1)
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0.000000000000000E+000 -1.43090062152066 -0.886659497645927
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integral_on_top(istate) = 1.40440760170039
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Wall time: 0:00:10
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