264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:02:07
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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_2.0
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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 : 0.014439 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000223 s ] [ CPU TIME: 0.006944 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014439 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000404 s ] [ CPU TIME: 0.007064 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001513 s ] [ CPU TIME: 0.009808 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 : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001864 s ] [ CPU TIME: 0.012172 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002142 s ] [ CPU TIME: 0.014010 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002395 s ] [ CPU TIME: 0.015668 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002655 s ] [ CPU TIME: 0.017388 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 : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008984 s ] [ CPU TIME: 0.065144 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009518 s ] [ CPU TIME: 0.069101 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010049 s ] [ CPU TIME: 0.073033 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010429 s ] [ CPU TIME: 0.075842 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 : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011123 s ] [ CPU TIME: 0.080901 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011533 s ] [ CPU TIME: 0.083895 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011874 s ] [ CPU TIME: 0.086421 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012582 s ] [ CPU TIME: 0.091573 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013161 s ] [ CPU TIME: 0.095752 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013762 s ] [ CPU TIME: 0.100139 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014634 s ] [ CPU TIME: 0.106822 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015078 s ] [ CPU TIME: 0.110098 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021442 s ] [ CPU TIME: 0.152160 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028671 s ] [ CPU TIME: 0.208605 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029041 s ] [ CPU TIME: 0.211396 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060656 s ] [ CPU TIME: 0.432842 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074069 s ] [ CPU TIME: 0.526993 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 : 19.8889210000000 s
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wall time : 2.50014615058899 s ( x 7.95510334278439 )
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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 : 0.024551 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.511085 s ] [ CPU TIME: 19.968545 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 : 0.053387 GB ] [ VIRT MEM : 0.894482 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.512996 s ] [ CPU TIME: 19.983104 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.483062744140625 MB
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Number of MO integrals: 24671
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cpu time : 0.673497000000001 s
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wall time : 8.431410789489746E-002 s ( x 7.98795144508384 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.209020614624023E-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 : 0.107151 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.597837 s ] [ CPU TIME: 20.661051 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.107151 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.598040 s ] [ CPU TIME: 20.662591 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 : 47.1630800000000 s
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wall time : 5.90340304374695 s ( x 7.98913434344559 )
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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 0.392711639404297 MB
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Number of MO ijkl_r3 integrals: 20822
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cpu time : 0.523030999999989 s
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wall time : 6.538987159729004E-002 s ( x 7.99865464213062 )
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Time to provide integral_on_top = 6.03667521476746
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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 : 0.158646 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.637982 s ] [ CPU TIME: 68.916963 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.158646 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.639912 s ] [ CPU TIME: 68.932085 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.158646 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.682910 s ] [ CPU TIME: 69.245185 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) = 1.32536348046274
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Wall time: 0:00:10
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