264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:01:27
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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_1.e-6
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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 : 0.014343 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000211 s ] [ CPU TIME: 0.008886 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.014343 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000372 s ] [ CPU TIME: 0.008987 s ] <<<<< ..
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001565 s ] [ CPU TIME: 0.013131 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 : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002255 s ] [ CPU TIME: 0.018252 s ] <<<<< ..
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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002680 s ] [ CPU TIME: 0.021403 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003041 s ] [ CPU TIME: 0.024086 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003458 s ] [ CPU TIME: 0.027175 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 : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008398 s ] [ CPU TIME: 0.064536 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008737 s ] [ CPU TIME: 0.067057 s ] <<<<< ..
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MO map initialized: 38226
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009161 s ] [ CPU TIME: 0.070213 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009586 s ] [ CPU TIME: 0.073326 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 : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010199 s ] [ CPU TIME: 0.077809 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010616 s ] [ CPU TIME: 0.080894 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010955 s ] [ CPU TIME: 0.083392 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.011653 s ] [ CPU TIME: 0.088471 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012238 s ] [ CPU TIME: 0.092503 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012794 s ] [ CPU TIME: 0.096625 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013658 s ] [ CPU TIME: 0.103217 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014201 s ] [ CPU TIME: 0.107146 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017707 s ] [ CPU TIME: 0.129676 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.022271 s ] [ CPU TIME: 0.159265 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.022550 s ] [ CPU TIME: 0.161146 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054465 s ] [ CPU TIME: 0.369615 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068127 s ] [ CPU TIME: 0.465507 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 : 19.7099840000000 s
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wall time : 2.47966098785400 s ( x 7.94866076312222 )
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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 : 0.025227 GB ] [ VIRT MEM : 0.847591 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.489676 s ] [ CPU TIME: 19.786514 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 : 0.025669 GB ] [ VIRT MEM : 0.867142 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.490034 s ] [ CPU TIME: 19.789030 s ] <<<<< ..
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Molecular integrals provided:
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Size of MO map 0.493133544921875 MB
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Number of MO integrals: 24924
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cpu time : 0.462723999999998 s
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wall time : 5.796003341674805E-002 s ( x 7.98350126323926 )
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Providing act_2_rdm_ab_mo
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Wall time to provide act_2_rdm_ab_mo 1.155853271484375E-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 : 0.099014 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.550625 s ] [ CPU TIME: 20.272344 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.099014 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.550959 s ] [ CPU TIME: 20.274819 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 : 46.9551120000000 s
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wall time : 5.88425612449646 s ( x 7.97978725034137 )
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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 0.395725250244141 MB
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Number of MO ijkl_r3 integrals: 20553
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cpu time : 0.522645999999995 s
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wall time : 6.534218788146973E-002 s ( x 7.99859963287533 )
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Time to provide integral_on_top = 6.00721597671509
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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 : 0.151737 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.558807 s ] [ CPU TIME: 68.214976 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.151737 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.559992 s ] [ CPU TIME: 68.223966 s ] <<<<< ..
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.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.151737 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.602151 s ] [ CPU TIME: 68.519765 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) = 1.44317296222796
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Wall time: 0:00:09
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