808 lines
41 KiB
Plaintext
808 lines
41 KiB
Plaintext
Master : olympecomp74.bullx
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Slaves : olympecomp75.bullx,olympecomp72.bullx,olympecomp76.bullx,olympecomp79.bullx,olympecomp80.bullx,olympecomp81.bullx,olympecomp78.bullx,olympecomp77.bullx,olympecomp73.bullx
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform imidazole.restart
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 29/12/2020 12:37:50
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : imidazole.restart
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Task server running : tcp://172.28.0.90:41279
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* mo_num 90
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002994 s ] [ CPU TIME: 0.288765 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010601 s ] [ CPU TIME: 0.737370 s ] <<<<< ..
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* N_int 2
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MO map initialized: 8386560
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.026388 s ] [ CPU TIME: 1.679801 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039702 s ] [ CPU TIME: 2.477332 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047547 s ] [ CPU TIME: 2.943156 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051243 s ] [ CPU TIME: 3.177331 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056380 s ] [ CPU TIME: 3.486259 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060378 s ] [ CPU TIME: 3.730998 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065465 s ] [ CPU TIME: 4.071010 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066996 s ] [ CPU TIME: 4.174586 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013073 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123224 s ] [ CPU TIME: 7.473735 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013210 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127081 s ] [ CPU TIME: 7.733919 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131054 s ] [ CPU TIME: 8.001724 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013245 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134313 s ] [ CPU TIME: 8.222134 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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C 6.000000 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 67.8052654266357 MB
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Number of AO integrals : 5515596
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cpu time : 267.719508000000 s
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wall time : 4.21279001235962 s ( x 63.5492173154978 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.088280 GB ] [ VIRT MEM : 5.138596 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.302321 s ] [ CPU TIME: 272.311291 s ] <<<<< ..
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Buffers : 25.31765 MB / core
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28.42105 % in 2.71256899833679 s 5.08111190795898 MB
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Molecular integrals provided:
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Size of MO map 93.0666275024414 MB
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Number of MO integrals: 4859682
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cpu time : 285.692863000000 s
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wall time : 4.28904891014099 s ( x 66.6098403132010 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.650036 GB ] [ VIRT MEM : 5.777645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.571762 s ] [ CPU TIME: 557.791072 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.650036 GB ] [ VIRT MEM : 5.777645 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.574011 s ] [ CPU TIME: 557.950334 s ] <<<<< ..
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* Number of determinants 41915805
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* Dimension of the psi arrays 41915805
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Read psi_coef 41915805 1
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Starting slaves
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.272507 GB ] [ VIRT MEM : 6.402653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 98.913484 s ] [ CPU TIME: 1883.154764 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.272507 GB ] [ VIRT MEM : 6.402653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 98.914046 s ] [ CPU TIME: 1883.155139 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.771507 GB ] [ VIRT MEM : 8.901684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 445.943768 s ] [ CPU TIME: 6840.037579 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.771584 GB ] [ VIRT MEM : 8.901684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 446.070037 s ] [ CPU TIME: 6844.438198 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.771584 GB ] [ VIRT MEM : 8.901684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 446.081222 s ] [ CPU TIME: 6845.164276 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.018528 GB ] [ VIRT MEM : 10.151199 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 451.213308 s ] [ CPU TIME: 7073.116419 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 451.226594 s ] [ CPU TIME: 7074.029371 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 451.227335 s ] [ CPU TIME: 7074.081851 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 451.245684 s ] [ CPU TIME: 7075.363620 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 451.246417 s ] [ CPU TIME: 7075.415310 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 451.257676 s ] [ CPU TIME: 7076.201535 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3177558
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* Number of unique alpha determinants 3128692
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.261902 GB ] [ VIRT MEM : 19.896759 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 482.644854 s ] [ CPU TIME: 7658.170600 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.261902 GB ] [ VIRT MEM : 19.896759 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 482.713486 s ] [ CPU TIME: 7663.032122 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.264973 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 482.781759 s ] [ CPU TIME: 7667.727493 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.264973 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 482.797928 s ] [ CPU TIME: 7668.872502 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.265579 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 482.817905 s ] [ CPU TIME: 7669.149634 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.265579 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 482.836757 s ] [ CPU TIME: 7670.455882 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2147.833899 s ] [ CPU TIME: 116174.760234 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2147.834499 s ] [ CPU TIME: 116174.760633 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2147.835069 s ] [ CPU TIME: 116174.761019 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2147.835255 s ] [ CPU TIME: 116174.761144 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043497210638
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2147.835899 s ] [ CPU TIME: 116174.761524 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.228664 GB ] [ VIRT MEM : 27.364624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2150.100703 s ] [ CPU TIME: 116215.532786 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.228664 GB ] [ VIRT MEM : 27.364624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2150.101292 s ] [ CPU TIME: 116215.533178 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.228664 GB ] [ VIRT MEM : 27.364624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2150.102021 s ] [ CPU TIME: 116215.533648 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.477688 GB ] [ VIRT MEM : 28.614140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2151.075365 s ] [ CPU TIME: 116216.463978 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2152.181580 s ] [ CPU TIME: 116295.899147 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2152.182906 s ] [ CPU TIME: 116295.994163 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2152.183760 s ] [ CPU TIME: 116296.055105 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2152.184162 s ] [ CPU TIME: 116296.083896 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41915805
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* Number of threads for diagonalization 72
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* Memory(Gb) 64.97600493952632
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -225.5028784529 0.005424 0.123E-10
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2 -225.5028784529 0.005424 0.588E-11
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.407150 GB ] [ VIRT MEM : 77.054054 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5520.862516 s ] [ CPU TIME: 337576.370809 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.486732 GB ] [ VIRT MEM : 28.646320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5523.107074 s ] [ CPU TIME: 337584.946731 s ] <<<<< ..
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* Energy of state 1 -225.5028784529238
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* S^2 of state 1 0.5424161571379149E-02
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* Saved determinants 41915805
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.930256 GB ] [ VIRT MEM : 27.085308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6066.697936 s ] [ CPU TIME: 344161.683050 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 15.930256 GB ] [ VIRT MEM : 27.085308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6066.709699 s ] [ CPU TIME: 344162.515602 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 13.951283 GB ] [ VIRT MEM : 20.470253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6086.833542 s ] [ CPU TIME: 344602.144150 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.951283 GB ] [ VIRT MEM : 20.470253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6086.847170 s ] [ CPU TIME: 344603.110963 s ] <<<<< ..
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* Number of generators 41895243
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.. >>>>> [ RES MEM : 13.951283 GB ] [ VIRT MEM : 20.470253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6086.941088 s ] [ CPU TIME: 344609.856496 s ] <<<<< ..
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* Number of selectors 41895243
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* Number of comb teeth 100
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* Number of core MOs 5
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* pt2_n_tasks_max 638
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* PT2 Energy denominator -225.5028784529238
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.. >>>>> [ RES MEM : 25.194313 GB ] [ VIRT MEM : 31.718678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6115.609467 s ] [ CPU TIME: 345805.213738 s ] <<<<< ..
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* Number of generators 41895243
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.. >>>>> [ RES MEM : 25.194313 GB ] [ VIRT MEM : 31.718678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6115.699608 s ] [ CPU TIME: 345805.303601 s ] <<<<< ..
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* Number of selectors 41895243
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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* Number of tasks 42365575
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* Number of fragmented tasks 9074
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* Number of threads for PT2 72
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* Memory (Gb) 22.30574988055974
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 85
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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|
30 31 32 33 34 35
|
|
36 37 38 39 40 41
|
|
42 43 44 45 46 47
|
|
48 49 50 51 52 53
|
|
54 55 56 57 58 59
|
|
60 61 62 63 64 65
|
|
66 67 68 69 70 71
|
|
72 73 74 75 76 77
|
|
78 79 80 81 82 83
|
|
84 85 86 87 88 89
|
|
90
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 37.878555 GB ] [ VIRT MEM : 46.721848 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6268.313436 s ] [ CPU TIME: 347226.676058 s ] <<<<< ..
|
|
|
|
3 -225.5688440449 0.623E-03 0.5359051447 0.0083718969 754.3689
|
|
4 -225.5692074076 0.503E-03 0.5399034370 0.0083996968 863.1507
|
|
5 -225.5696714516 0.660E-03 0.5438851455 0.0084604561 956.0435
|
|
7 -225.5697799083 0.563E-03 0.5445288772 0.0084735419 1064.2690
|
|
9 -225.5703467914 0.784E-03 0.5513427316 0.0085248471 1096.0942
|
|
10 -225.5705984712 0.672E-03 0.5526305133 0.0085678905 1211.1840
|
|
13 -225.5704796144 0.525E-03 0.5507454502 0.0085654635 1229.2504
|
|
14 -225.5701655513 0.581E-03 0.5478394866 0.0085285498 1320.5299
|
|
18 -225.5703455253 0.678E-03 0.5493971574 0.0085527786 1344.2109
|
|
20 -225.5701195696 0.630E-03 0.5471809918 0.0085307212 1435.3707
|
|
22 -225.5700748514 0.572E-03 0.5464130665 0.0085307783 1515.7672
|
|
23 -225.5702329965 0.561E-03 0.5478872242 0.0085476869 1614.7407
|
|
28 -225.5698965256 0.491E-03 0.5446403192 0.0085135958 1669.0127
|
|
31 -225.5697058303 0.449E-03 0.5422190588 0.0085004661 1749.1067
|
|
35 -225.5696066635 0.406E-03 0.5413380020 0.0084890072 1750.7147
|
|
43 -225.5697305117 0.352E-03 0.5430463786 0.0084943761 1845.5307
|
|
44 -225.5698315623 0.355E-03 0.5442156842 0.0085027528 1975.7759
|
|
53 -225.5698176426 0.304E-03 0.5440774229 0.0084994938 2030.1677
|
|
83 -225.5696347529 0.219E-03 0.5419352027 0.0084848888 2080.4157
|
|
95 -225.5695412826 0.201E-03 0.5410070688 0.0084744497 2082.2719
|
|
96 -225.5695351935 0.199E-03 0.5409221051 0.0084740873 2089.4190
|
|
97 -225.5695296127 0.197E-03 0.5408203215 0.0084741503 2099.4049
|
|
98 -225.5695401395 0.196E-03 0.5409417564 0.0084751422 2119.5397
|
|
100 -225.5695066999 0.193E-03 0.5406252621 0.0084715605 2121.9127
|
|
103 -225.5695117639 0.190E-03 0.5406530669 0.0084725731 2159.1408
|
|
104 -225.5694897172 0.189E-03 0.5404344225 0.0084703077 2179.0659
|
|
105 -225.5694812192 0.188E-03 0.5402949926 0.0084699839 2181.7410
|
|
107 -225.5694918381 0.191E-03 0.5403337939 0.0084721442 2189.0789
|
|
109 -225.5694470892 0.190E-03 0.5398625992 0.0084678199 2197.8531
|
|
113 -225.5694401334 0.185E-03 0.5398248560 0.0084667070 2231.7027
|
|
114 -225.5694350047 0.184E-03 0.5397856216 0.0084659747 2235.7677
|
|
119 -225.5694209905 0.180E-03 0.5396247927 0.0084652147 2258.8958
|
|
120 -225.5694157390 0.178E-03 0.5395598353 0.0084647553 2267.0327
|
|
122 -225.5693766074 0.178E-03 0.5391512875 0.0084609056 2293.0931
|
|
125 -225.5693884541 0.173E-03 0.5393280697 0.0084610044 2326.7057
|
|
131 -225.5694325085 0.166E-03 0.5397530603 0.0084659364 2335.1314
|
|
132 -225.5694411417 0.165E-03 0.5398582027 0.0084666238 2342.3942
|
|
134 -225.5694382706 0.162E-03 0.5398370503 0.0084662808 2450.2307
|
|
147 -225.5693965457 0.160E-03 0.5394469825 0.0084619305 2457.5377
|
|
149 -225.5693642711 0.158E-03 0.5391614713 0.0084584482 2475.4327
|
|
157 -225.5693711226 0.152E-03 0.5392902331 0.0084581352 2511.2397
|
|
159 -225.5693752574 0.151E-03 0.5393224031 0.0084586076 2517.9137
|
|
162 -225.5693474397 0.149E-03 0.5390343488 0.0084559202 2523.0091
|
|
163 -225.5693791137 0.147E-03 0.5393585247 0.0084588257 2526.9048
|
|
165 -225.5693998997 0.148E-03 0.5395968131 0.0084607239 2535.1651
|
|
167 -225.5693895262 0.146E-03 0.5395023696 0.0084595846 2602.1157
|
|
172 -225.5693828190 0.144E-03 0.5394133043 0.0084593835 2606.2849
|
|
176 -225.5693714414 0.141E-03 0.5392942285 0.0084582427 2609.1577
|
|
177 -225.5693612946 0.140E-03 0.5391896403 0.0084572239 2642.7567
|
|
179 -225.5693950594 0.144E-03 0.5395479628 0.0084605284 2653.5205
|
|
185 -225.5693695062 0.141E-03 0.5392189729 0.0084590954 2659.0617
|
|
188 -225.5693846392 0.140E-03 0.5394085595 0.0084602609 2723.8929
|
|
198 -225.5693680836 0.136E-03 0.5392571531 0.0084583415 2728.9737
|
|
205 -225.5693886156 0.130E-03 0.5394663855 0.0084601915 2754.2157
|
|
206 -225.5693787679 0.130E-03 0.5393460945 0.0084594069 2878.2240
|
|
207 -225.5693897344 0.130E-03 0.5394822287 0.0084602393 2882.1669
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 31.082939 GB ] [ VIRT MEM : 36.862850 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9178.172474 s ] [ CPU TIME: 542073.418490 s ] <<<<< ..
|
|
|
|
* Number of generators 41895243
|
|
|
|
.. >>>>> [ RES MEM : 31.082939 GB ] [ VIRT MEM : 36.862850 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9178.258867 s ] [ CPU TIME: 542073.504615 s ] <<<<< ..
|
|
|
|
* Number of selectors 41895243
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9101416729060251
|
|
|
|
Summary at N_det = 41915805
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -225.50287845
|
|
# PT2 -0.06646173 0.00011897
|
|
# rPT2 -0.06590445 0.00011797
|
|
#
|
|
# E+PT2 -225.56934018 0.00011897
|
|
# E+rPT2 -225.56878290 0.00011797
|
|
# ============ =============================
|
|
|
|
N_det = 41915805
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.424161571379149E-003
|
|
E = -225.502878452924
|
|
Variance = 0.538900212955558
|
|
PT norm = 9.195552817359962E-002
|
|
PT2 = -6.646172645624154E-002
|
|
rPT2 = -6.590445034219762E-002
|
|
E+PT2 = -225.569340179380 +/- 1.189695999238109E-004
|
|
E+rPT2 = -225.568782903266 +/- 1.179720496062074E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.056763 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9199.765153 s ] [ CPU TIME: 543214.720771 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 163.504349721064
|
|
Ven = -853.041388378104
|
|
Vee = 238.778767697778
|
|
Vecp = 0.000000000000000E+000
|
|
T = 225.255392506339
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.057072 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9606.509343 s ] [ CPU TIME: 572424.389409 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.057076 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9606.532353 s ] [ CPU TIME: 572425.989214 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.057087 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9606.562362 s ] [ CPU TIME: 572428.092222 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.057098 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9606.627421 s ] [ CPU TIME: 572432.675252 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 4612251
|
|
* Number of unique alpha determinants 4584011
|
|
|
|
.. >>>>> [ RES MEM : 45.200966 GB ] [ VIRT MEM : 55.818886 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16812.562570 s ] [ CPU TIME: 1051425.451393 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83806730
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 124.7701956480742
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -225.5028769183 0.005424 0.950E-03
|
|
2 -225.5111345670 0.006816 0.167E-03
|
|
3 -225.5114292670 0.007093 0.245E-04
|
|
4 -225.5114740747 0.007201 0.123E-05
|
|
5 -225.5114800157 0.007215 0.200E-06
|
|
6 -225.5114811484 0.007215 0.514E-07
|
|
7 -225.5114814254 0.007216 0.119E-07
|
|
8 -225.5114814938 0.007216 0.301E-08
|
|
9 -225.5114815101 0.007216 0.720E-09
|
|
10 -225.5114815138 0.007216 0.172E-09
|
|
11 -225.5114815147 0.007216 0.429E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 130.037823 GB ] [ VIRT MEM : 151.865482 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95979.493538 s ] [ CPU TIME: 6293637.305940 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 44.493919 GB ] [ VIRT MEM : 55.080795 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95988.545291 s ] [ CPU TIME: 6293647.058567 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -225.5114815146952
|
|
* S^2 of state 1 0.7215747222183620E-02
|
|
* Saved determinants 83806730
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 40.533718 GB ] [ VIRT MEM : 45.449310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97131.947723 s ] [ CPU TIME: 6308198.370034 s ] <<<<< ..
|
|
|
|
* Number of generators 83774363
|
|
|
|
.. >>>>> [ RES MEM : 40.533718 GB ] [ VIRT MEM : 45.449310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97132.134095 s ] [ CPU TIME: 6308211.192322 s ] <<<<< ..
|
|
|
|
* Number of selectors 83774363
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -225.5114815146952
|
|
|
|
.. >>>>> [ RES MEM : 54.894253 GB ] [ VIRT MEM : 59.814381 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97201.218370 s ] [ CPU TIME: 6311004.450041 s ] <<<<< ..
|
|
|
|
* Number of generators 83774363
|
|
|
|
.. >>>>> [ RES MEM : 54.894253 GB ] [ VIRT MEM : 59.814381 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97201.396666 s ] [ CPU TIME: 6311004.627844 s ] <<<<< ..
|
|
|
|
* Number of selectors 83774363
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 84247408
|
|
* Number of fragmented tasks 9468
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 26.56107337404043
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -225.5724772998 0.216E-02 0.4963948679 0.0077510923 1332.5086
|
|
4 -225.5720039816 0.160E-02 0.4911229654 0.0077055529 1440.5392
|
|
5 -225.5726287925 0.133E-02 0.4971684075 0.0077761869 1578.2643
|
|
7 -225.5722001588 0.100E-02 0.4938151056 0.0077091951 1662.9869
|
|
8 -225.5720572359 0.920E-03 0.4928967101 0.0076891676 1832.5298
|
|
9 -225.5721898835 0.833E-03 0.4934485318 0.0077098431 1923.7240
|
|
10 -225.5721023217 0.734E-03 0.4922923768 0.0077039418 1962.7901
|
|
12 -225.5720587243 0.669E-03 0.4919433553 0.0076950213 2139.5044
|
|
14 -225.5722426669 0.576E-03 0.4930657851 0.0077254717 2330.5736
|
|
17 -225.5723749253 0.547E-03 0.4948466248 0.0077359132 2390.7456
|
|
20 -225.5723162044 0.475E-03 0.4942139168 0.0077311998 2562.7434
|
|
23 -225.5724687752 0.475E-03 0.4964862854 0.0077405403 2600.9087
|
|
25 -225.5725741584 0.440E-03 0.4975881980 0.0077519510 2681.6716
|
|
27 -225.5726608390 0.446E-03 0.4981588489 0.0077648327 2724.1215
|
|
28 -225.5726794907 0.431E-03 0.4984638987 0.0077644152 2790.4195
|
|
29 -225.5727339527 0.419E-03 0.4988875718 0.0077715954 2918.9005
|
|
30 -225.5727580302 0.382E-03 0.4992355863 0.0077725769 2924.2685
|
|
32 -225.5729174972 0.373E-03 0.5016509251 0.0077791846 3064.3111
|
|
34 -225.5729621927 0.373E-03 0.5021524544 0.0077825273 3066.6216
|
|
35 -225.5730430390 0.371E-03 0.5027442901 0.0077939239 3113.6345
|
|
39 -225.5731091303 0.359E-03 0.5034171519 0.0078007856 3246.9405
|
|
43 -225.5730023938 0.333E-03 0.5023851434 0.0077878903 3373.3517
|
|
47 -225.5729125763 0.286E-03 0.5016648672 0.0077774651 3507.6264
|
|
65 -225.5727782733 0.228E-03 0.5001797074 0.0077638132 3512.2689
|
|
68 -225.5726860369 0.226E-03 0.4992350933 0.0077546820 3561.3185
|
|
71 -225.5726981587 0.215E-03 0.4993093863 0.0077564115 3614.4855
|
|
75 -225.5727454805 0.205E-03 0.4995750188 0.0077634727 3615.7395
|
|
76 -225.5727194636 0.204E-03 0.4993680560 0.0077601022 3636.0065
|
|
77 -225.5727230238 0.202E-03 0.4993710807 0.0077610946 3651.3960
|
|
78 -225.5727449718 0.200E-03 0.4996714047 0.0077626158 3706.4686
|
|
80 -225.5727435721 0.196E-03 0.4997518731 0.0077615051 3720.6476
|
|
82 -225.5727232463 0.190E-03 0.4995583275 0.0077592534 3729.9925
|
|
84 -225.5727484939 0.191E-03 0.4997901659 0.0077617588 3732.0803
|
|
85 -225.5727353850 0.189E-03 0.4996569254 0.0077603467 3746.6774
|
|
86 -225.5727371750 0.187E-03 0.4996964623 0.0077604663 3798.3474
|
|
87 -225.5727257896 0.185E-03 0.4995482184 0.0077595814 3854.1025
|
|
89 -225.5727843338 0.187E-03 0.5001102611 0.0077654980 3862.0890
|
|
90 -225.5727977310 0.186E-03 0.5001912861 0.0077676002 3951.3707
|
|
91 -225.5727910224 0.184E-03 0.5001136681 0.0077668079 3978.6296
|
|
98 -225.5728537901 0.175E-03 0.5005802149 0.0077755029 4002.3025
|
|
100 -225.5728421361 0.172E-03 0.5004366286 0.0077745093 4004.8485
|
|
103 -225.5728477575 0.170E-03 0.5004745221 0.0077753731 4014.2816
|
|
104 -225.5728199724 0.167E-03 0.5002497623 0.0077717204 4181.1315
|
|
117 -225.5729080556 0.159E-03 0.5013228026 0.0077783690 4186.1115
|
|
120 -225.5729198001 0.157E-03 0.5014349090 0.0077796584 4286.9395
|
|
125 -225.5729147891 0.157E-03 0.5012493398 0.0077807387 4355.9145
|
|
129 -225.5728808371 0.155E-03 0.5009646336 0.0077767885 4378.6216
|
|
134 -225.5728830302 0.151E-03 0.5009672845 0.0077770509 4413.7725
|
|
137 -225.5729132063 0.149E-03 0.5012503654 0.0077803794 4494.0436
|
|
139 -225.5729129996 0.147E-03 0.5012708276 0.0077803287 4503.2282
|
|
141 -225.5728979008 0.146E-03 0.5010392939 0.0077796219 4513.3685
|
|
145 -225.5729112787 0.142E-03 0.5012282408 0.0077801506 4536.7355
|
|
147 -225.5729133543 0.140E-03 0.5012649662 0.0077801965 4547.0932
|
|
148 -225.5729250139 0.140E-03 0.5013782135 0.0077813294 4576.1228
|
|
149 -225.5729119414 0.140E-03 0.5012338982 0.0077801676 4597.4025
|
|
152 -225.5729075594 0.135E-03 0.5012343976 0.0077792008 4676.5415
|
|
154 -225.5729164357 0.134E-03 0.5013083828 0.0077803353 4693.8297
|
|
157 -225.5729159767 0.132E-03 0.5012822324 0.0077806542 4706.7528
|
|
158 -225.5728876079 0.132E-03 0.5010072405 0.0077775944 4724.9264
|
|
159 -225.5728830113 0.131E-03 0.5009556555 0.0077771554 4726.1245
|
|
160 -225.5728927707 0.130E-03 0.5010598855 0.0077780325 4745.9855
|
|
162 -225.5729069775 0.129E-03 0.5011828632 0.0077797215 4768.5723
|
|
163 -225.5729116572 0.129E-03 0.5012114113 0.0077803554 4778.2420
|
|
165 -225.5728955515 0.128E-03 0.5009878434 0.0077794140 4849.9486
|
|
170 -225.5729073863 0.125E-03 0.5010476832 0.0077810413 4856.8351
|
|
171 -225.5728993558 0.124E-03 0.5009721324 0.0077801348 4882.6125
|
|
172 -225.5729047073 0.124E-03 0.5010068817 0.0077808357 4935.8099
|
|
177 -225.5729005051 0.121E-03 0.5009900471 0.0077801915 4956.2645
|
|
178 -225.5729042449 0.121E-03 0.5010801818 0.0077800481 5200.4827
|
|
181 -225.5728837057 0.120E-03 0.5008451921 0.0077783187 5204.0807
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 56.518066 GB ] [ VIRT MEM : 60.643906 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102767.966671 s ] [ CPU TIME: 6661015.303059 s ] <<<<< ..
|
|
|
|
* Number of generators 83774363
|
|
|
|
.. >>>>> [ RES MEM : 56.518066 GB ] [ VIRT MEM : 60.643906 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102768.147073 s ] [ CPU TIME: 6661015.482961 s ] <<<<< ..
|
|
|
|
* Number of selectors 83774363
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9173511231483668
|
|
|
|
Summary at N_det = 83806730
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -225.51148151
|
|
# PT2 -0.06138930 0.00011644
|
|
# rPT2 -0.06091556 0.00011554
|
|
#
|
|
# E+PT2 -225.57287081 0.00011644
|
|
# E+rPT2 -225.57239707 0.00011554
|
|
# ============ =============================
|
|
|
|
N_det = 83806730
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.215747222183620E-003
|
|
E = -225.511481514695
|
|
Variance = 0.500728874255899
|
|
PT norm = 8.818722005565784E-002
|
|
PT2 = -6.138929718026344E-002
|
|
rPT2 = -6.091555775376192E-002
|
|
E+PT2 = -225.572870811875 +/- 1.164375327166914E-004
|
|
E+rPT2 = -225.572397072449 +/- 1.155389876525496E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 163.504349721064
|
|
Ven = -853.043674215256
|
|
Vee = 238.756020144900
|
|
Vecp = 0.000000000000000E+000
|
|
T = 225.271822834597
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0659 -225.61652693
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 6842824
|
|
* Number of unique alpha determinants 6888427
|
|
|
|
.. >>>>> [ RES MEM : 87.781857 GB ] [ VIRT MEM : 98.315960 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 135369.728791 s ] [ CPU TIME: 8861052.002651 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 167313557
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 242.2414062321186
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|