1084 lines
68 KiB
Plaintext
1084 lines
68 KiB
Plaintext
Master : irene5308
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Slaves : irene5338,irene5312,irene5332,irene5341,irene5314,irene5336,irene5316,irene5345,irene5309,irene5337,irene5343,irene5344,irene5330,irene5318,irene5342,irene5317,irene5339,irene5335,irene5313
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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 benzene_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 30/06/2021 10:12:32
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : benzene_opt
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Task server running : tcp://10.131.9.49:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042950 s ] <<<<< ..
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* mo_num 114
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MO map initialized: 21487290
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051981 s ] [ CPU TIME: 0.586765 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056518 s ] [ CPU TIME: 1.153136 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071387 s ] [ CPU TIME: 3.038902 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.116868 s ] [ CPU TIME: 8.818143 s ] <<<<< ..
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AO map initialized : 26357430
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.233177 s ] [ CPU TIME: 23.582236 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.236370 s ] [ CPU TIME: 23.986744 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.264150 s ] [ CPU TIME: 27.491292 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.267948 s ] [ CPU TIME: 27.974276 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.280725 s ] [ CPU TIME: 29.541892 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.288531 s ] [ CPU TIME: 30.465725 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289795 s ] [ CPU TIME: 30.626447 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.337176 s ] [ CPU TIME: 36.634978 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022274 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.431551 s ] [ CPU TIME: 44.472694 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022472 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.434159 s ] [ CPU TIME: 44.808747 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022541 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.442366 s ] [ CPU TIME: 45.849222 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022549 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.488025 s ] [ CPU TIME: 51.650707 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022572 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.515903 s ] [ CPU TIME: 55.191954 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 0.000000 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0805 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 162.047611236572 MB
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Number of AO integrals : 13766439
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cpu time : 527.164614000000 s
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wall time : 4.47887182235718 s ( x 117.700312692262 )
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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 : 0.204853 GB ] [ VIRT MEM : 9.048458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.602882 s ] [ CPU TIME: 536.031922 s ] <<<<< ..
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Read mo_coef
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Buffers : 51.06487 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.707918 s ] [ CPU TIME: 546.235513 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.708848 s ] [ CPU TIME: 546.357453 s ] <<<<< ..
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5.833333 % in 4.98568105697632 s 409.834186553955 MB
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Starting slaves
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Molecular integrals provided:
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Size of MO map 409.834186553955 MB
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Number of MO integrals: 21482882
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cpu time : 606.635665000000 s
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wall time : 6.07728481292725 s ( x 99.8201801748044 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.689317 s ] [ CPU TIME: 1144.673309 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.691024 s ] [ CPU TIME: 1144.891471 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.739969 s ] [ CPU TIME: 1151.108809 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.741124 s ] [ CPU TIME: 1151.255826 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 6.446453 GB ] [ VIRT MEM : 15.299229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 368.479610 s ] [ CPU TIME: 4222.810991 s ] <<<<< ..
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 459.927449 s ] [ CPU TIME: 5056.855502 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 459.928521 s ] [ CPU TIME: 5056.855780 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 459.929290 s ] [ CPU TIME: 5056.856017 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3441296
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* Number of unique beta determinants 3438656
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.056541 s ] [ CPU TIME: 9552.443380 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.057902 s ] [ CPU TIME: 9552.601240 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.060423 s ] [ CPU TIME: 9552.885777 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.298621 s ] [ CPU TIME: 9583.016489 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.299686 s ] [ CPU TIME: 9583.153089 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 21.582253 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 558.448412 s ] [ CPU TIME: 9602.188205 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2817.495843 s ] [ CPU TIME: 12782.470533 s ] <<<<< ..
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.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2817.496003 s ] [ CPU TIME: 12782.470658 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2817.496800 s ] [ CPU TIME: 12782.470963 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 25.722244 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2821.286312 s ] [ CPU TIME: 12811.367453 s ] <<<<< ..
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.. >>>>> [ RES MEM : 25.725243 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2821.577389 s ] [ CPU TIME: 12834.697314 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2837.999622 s ] [ CPU TIME: 12983.485044 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.004205 s ] [ CPU TIME: 12983.485398 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.019202 s ] [ CPU TIME: 12983.485702 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.028364 s ] [ CPU TIME: 12983.485981 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.038889 s ] [ CPU TIME: 12983.486260 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.057955 s ] [ CPU TIME: 12983.486598 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.065220 s ] [ CPU TIME: 12983.486853 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.069699 s ] [ CPU TIME: 12983.487134 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.091952 s ] [ CPU TIME: 12986.277928 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.104056 s ] [ CPU TIME: 12987.817272 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.113467 s ] [ CPU TIME: 12989.011146 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 30.686699 GB ] [ VIRT MEM : 40.179710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2838.819949 s ] [ CPU TIME: 13010.156562 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2839.704931 s ] [ CPU TIME: 13123.371950 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2839.719936 s ] [ CPU TIME: 13125.282385 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2839.745398 s ] [ CPU TIME: 13128.515088 s ] <<<<< ..
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.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2839.745679 s ] [ CPU TIME: 13128.552779 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 83886080
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* Number of threads for diagonalization 128
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* Memory(Gb) 135.5632792450488
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -231.5413391315 0.002369 0.728E-10
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1 -231.5413391318 0.002369 0.270E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 85.107887 GB ] [ VIRT MEM : 143.460911 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7028.363021 s ] [ CPU TIME: 21163.516572 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.732983 GB ] [ VIRT MEM : 40.333450 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7031.031957 s ] [ CPU TIME: 21166.181243 s ] <<<<< ..
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* Energy of state 1 -231.5413391317574
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* S^2 of state 1 0.2368804435497739E-02
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* Saved determinants 83886080
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 27.552868 GB ] [ VIRT MEM : 37.089767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7650.301759 s ] [ CPU TIME: 25066.816610 s ] <<<<< ..
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* Number of generators 83885823
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 30.990433 GB ] [ VIRT MEM : 40.528744 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7653.301111 s ] [ CPU TIME: 25081.016824 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7654.390494 s ] [ CPU TIME: 25205.895001 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7654.425974 s ] [ CPU TIME: 25205.895520 s ] <<<<< ..
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.. >>>>> [ RES MEM : 31.629410 GB ] [ VIRT MEM : 41.166222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7705.311021 s ] [ CPU TIME: 25819.216350 s ] <<<<< ..
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* Number of selectors 83885823
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 42.894135 GB ] [ VIRT MEM : 52.417713 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7711.247213 s ] [ CPU TIME: 25853.356520 s ] <<<<< ..
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -231.5413391317574
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.. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7764.136903 s ] [ CPU TIME: 30849.031697 s ] <<<<< ..
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* Number of generators 83885823
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7766.311019 s ] [ CPU TIME: 30851.205241 s ] <<<<< ..
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* Number of selectors 83885823
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* pt2_n_tasks_max 870
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* Number of tasks 88943019
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* Number of fragmented tasks 177189
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* Number of threads for PT2 128
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* Memory (Gb) 81.96722262803465
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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* Number of active MOs 108
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Active MOs:
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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 24
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|
25 26 27 28 29 30
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|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
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|
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
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109 110 111 112 113 114
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
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|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 95.136703 GB ] [ VIRT MEM : 124.921143 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7999.110844 s ] [ CPU TIME: 35445.311350 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
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.. >>>>> [ RES MEM : 168.238243 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8210.674687 s ] [ CPU TIME: 52780.449793 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
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.. >>>>> [ RES MEM : 168.328316 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8210.705720 s ] [ CPU TIME: 52784.393569 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_max ] <<<<< ..
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|
|
.. >>>>> [ RES MEM : 168.336758 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8210.709370 s ] [ CPU TIME: 52784.859174 s ] <<<<< ..
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|
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.. >>>>> [ IO READ: seniority_max ] <<<<< ..
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.. >>>>> [ RES MEM : 168.350311 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 8210.714856 s ] [ CPU TIME: 52785.557867 s ] <<<<< ..
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|
|
|
3 -231.568479 0.261E-02 0.200710 0.212E-01 0.003853 0.345E-03 7447.4674
|
|
4 -231.569135 0.189E-02 0.205635 0.152E-01 0.003938 0.249E-03 8710.9117
|
|
5 -231.570918 0.238E-02 0.220694 0.198E-01 0.004158 0.301E-03 10146.0628
|
|
6 -231.571189 0.194E-02 0.224159 0.163E-01 0.004171 0.243E-03 11399.9407
|
|
7 -231.571152 0.163E-02 0.224437 0.137E-01 0.004158 0.203E-03 11980.7206
|
|
8 -231.570767 0.145E-02 0.222645 0.119E-01 0.004090 0.189E-03 13273.6430
|
|
9 -231.570020 0.149E-02 0.216206 0.124E-01 0.004003 0.189E-03 14204.8153
|
|
10 -231.569553 0.141E-02 0.212709 0.116E-01 0.003939 0.181E-03 14511.7875
|
|
11 -231.569637 0.128E-02 0.212698 0.105E-01 0.003960 0.165E-03 14585.2864
|
|
12 -231.569461 0.118E-02 0.211950 0.957E-02 0.003928 0.153E-03 14982.1829
|
|
13 -231.569423 0.108E-02 0.211668 0.879E-02 0.003922 0.141E-03 15115.7139
|
|
14 -231.569303 0.101E-02 0.210509 0.821E-02 0.003910 0.131E-03 15726.8693
|
|
15 -231.569248 0.938E-03 0.210571 0.764E-02 0.003899 0.122E-03 16019.1381
|
|
16 -231.569665 0.974E-03 0.215050 0.847E-02 0.003940 0.122E-03 16125.1877
|
|
17 -231.569723 0.916E-03 0.215220 0.795E-02 0.003950 0.115E-03 16253.9351
|
|
18 -231.569783 0.865E-03 0.215876 0.752E-02 0.003955 0.108E-03 16505.7939
|
|
19 -231.570177 0.910E-03 0.218923 0.775E-02 0.004006 0.115E-03 17189.5033
|
|
20 -231.570154 0.863E-03 0.218587 0.735E-02 0.004004 0.109E-03 17793.4070
|
|
21 -231.570281 0.830E-03 0.219780 0.709E-02 0.004020 0.105E-03 17923.1302
|
|
22 -231.570461 0.812E-03 0.221763 0.705E-02 0.004035 0.101E-03 18052.1637
|
|
23 -231.570841 0.865E-03 0.224832 0.741E-02 0.004085 0.109E-03 18236.1284
|
|
24 -231.571017 0.847E-03 0.226202 0.723E-02 0.004108 0.107E-03 18763.7340
|
|
25 -231.571168 0.826E-03 0.227310 0.702E-02 0.004129 0.104E-03 18770.8796
|
|
26 -231.571221 0.795E-03 0.227457 0.674E-02 0.004139 0.101E-03 18865.1503
|
|
27 -231.571003 0.796E-03 0.225554 0.676E-02 0.004115 0.100E-03 19545.8419
|
|
28 -231.570990 0.767E-03 0.225281 0.652E-02 0.004116 0.965E-04 19900.0062
|
|
29 -231.570831 0.756E-03 0.223744 0.647E-02 0.004100 0.945E-04 20322.8147
|
|
30 -231.570837 0.730E-03 0.223988 0.625E-02 0.004097 0.913E-04 20731.9581
|
|
31 -231.570906 0.709E-03 0.224313 0.605E-02 0.004110 0.894E-04 20849.4097
|
|
32 -231.570985 0.691E-03 0.224701 0.587E-02 0.004124 0.876E-04 21136.7999
|
|
33 -231.570981 0.670E-03 0.224696 0.568E-02 0.004123 0.849E-04 21242.8352
|
|
34 -231.571089 0.659E-03 0.225644 0.560E-02 0.004136 0.834E-04 21741.3046
|
|
36 -231.571140 0.635E-03 0.226148 0.536E-02 0.004141 0.810E-04 21959.7985
|
|
37 -231.570901 0.663E-03 0.224176 0.557E-02 0.004110 0.845E-04 22028.4769
|
|
38 -231.570999 0.653E-03 0.225044 0.549E-02 0.004122 0.830E-04 22160.1639
|
|
39 -231.571074 0.640E-03 0.225890 0.542E-02 0.004127 0.809E-04 22241.8352
|
|
40 -231.571072 0.624E-03 0.225636 0.529E-02 0.004131 0.789E-04 22428.3881
|
|
41 -231.571289 0.646E-03 0.226977 0.533E-02 0.004165 0.844E-04 22715.8406
|
|
42 -231.571229 0.633E-03 0.226402 0.524E-02 0.004159 0.826E-04 22922.7649
|
|
43 -231.571207 0.619E-03 0.226066 0.512E-02 0.004158 0.806E-04 23208.7938
|
|
44 -231.571142 0.608E-03 0.225585 0.503E-02 0.004149 0.794E-04 23342.8751
|
|
45 -231.571242 0.603E-03 0.226373 0.498E-02 0.004163 0.788E-04 23439.6394
|
|
46 -231.571256 0.590E-03 0.226242 0.487E-02 0.004169 0.773E-04 23581.1547
|
|
47 -231.571249 0.577E-03 0.226293 0.477E-02 0.004166 0.757E-04 23898.0292
|
|
48 -231.571296 0.566E-03 0.226581 0.467E-02 0.004173 0.744E-04 23908.7331
|
|
49 -231.571449 0.575E-03 0.227886 0.476E-02 0.004191 0.751E-04 23948.0140
|
|
50 -231.571541 0.571E-03 0.228543 0.471E-02 0.004204 0.747E-04 24067.0393
|
|
51 -231.571533 0.560E-03 0.228455 0.462E-02 0.004204 0.732E-04 24177.4690
|
|
52 -231.571430 0.559E-03 0.227364 0.466E-02 0.004195 0.723E-04 24263.3966
|
|
53 -231.571394 0.549E-03 0.227142 0.457E-02 0.004190 0.711E-04 24312.1529
|
|
55 -231.571399 0.530E-03 0.227615 0.442E-02 0.004184 0.686E-04 24481.5976
|
|
56 -231.571370 0.521E-03 0.227405 0.435E-02 0.004180 0.675E-04 24525.4445
|
|
57 -231.571396 0.512E-03 0.227572 0.427E-02 0.004184 0.664E-04 24547.8365
|
|
58 -231.571418 0.504E-03 0.227671 0.420E-02 0.004187 0.654E-04 24678.7658
|
|
61 -231.571599 0.514E-03 0.229094 0.426E-02 0.004213 0.670E-04 24786.2567
|
|
62 -231.571605 0.505E-03 0.229256 0.419E-02 0.004212 0.660E-04 24860.9466
|
|
63 -231.571619 0.497E-03 0.229368 0.412E-02 0.004213 0.649E-04 24969.2644
|
|
64 -231.571661 0.491E-03 0.229789 0.408E-02 0.004217 0.640E-04 24990.1453
|
|
65 -231.571680 0.484E-03 0.230124 0.403E-02 0.004217 0.631E-04 25094.0757
|
|
68 -231.571646 0.471E-03 0.229801 0.389E-02 0.004214 0.620E-04 25144.3785
|
|
69 -231.571582 0.468E-03 0.229482 0.385E-02 0.004203 0.621E-04 25262.4386
|
|
70 -231.571573 0.461E-03 0.229298 0.379E-02 0.004203 0.611E-04 25287.3819
|
|
71 -231.571603 0.456E-03 0.229631 0.375E-02 0.004206 0.603E-04 25385.0447
|
|
72 -231.571513 0.459E-03 0.228851 0.378E-02 0.004195 0.604E-04 25386.8940
|
|
73 -231.571435 0.459E-03 0.228186 0.379E-02 0.004185 0.603E-04 25502.1332
|
|
74 -231.571407 0.453E-03 0.227931 0.375E-02 0.004183 0.596E-04 25576.5204
|
|
75 -231.571430 0.448E-03 0.228132 0.370E-02 0.004185 0.588E-04 25585.8704
|
|
76 -231.571453 0.443E-03 0.228325 0.366E-02 0.004188 0.581E-04 25648.0404
|
|
77 -231.571470 0.437E-03 0.228605 0.363E-02 0.004188 0.573E-04 25746.6376
|
|
78 -231.571450 0.432E-03 0.228366 0.359E-02 0.004187 0.566E-04 25811.2750
|
|
79 -231.571483 0.428E-03 0.228582 0.355E-02 0.004191 0.561E-04 25911.0227
|
|
80 -231.571492 0.423E-03 0.228644 0.351E-02 0.004192 0.554E-04 25968.1318
|
|
81 -231.571439 0.421E-03 0.228266 0.348E-02 0.004185 0.552E-04 25999.7863
|
|
82 -231.571472 0.417E-03 0.228689 0.347E-02 0.004187 0.546E-04 26059.1718
|
|
83 -231.571611 0.435E-03 0.229976 0.366E-02 0.004202 0.561E-04 26103.7968
|
|
84 -231.571501 0.443E-03 0.229113 0.372E-02 0.004187 0.574E-04 26188.9475
|
|
85 -231.571609 0.451E-03 0.230015 0.378E-02 0.004201 0.582E-04 26336.5495
|
|
86 -231.571572 0.447E-03 0.229680 0.375E-02 0.004196 0.577E-04 26352.2584
|
|
87 -231.571577 0.442E-03 0.229742 0.371E-02 0.004197 0.571E-04 26412.5214
|
|
88 -231.571663 0.446E-03 0.230470 0.374E-02 0.004207 0.573E-04 26458.9431
|
|
90 -231.571613 0.445E-03 0.229988 0.374E-02 0.004201 0.570E-04 26559.5073
|
|
91 -231.571644 0.441E-03 0.230192 0.371E-02 0.004206 0.566E-04 26652.7070
|
|
92 -231.571648 0.436E-03 0.230267 0.367E-02 0.004206 0.560E-04 26754.7721
|
|
93 -231.571723 0.438E-03 0.230884 0.368E-02 0.004216 0.562E-04 26767.5864
|
|
94 -231.571724 0.434E-03 0.231023 0.364E-02 0.004214 0.557E-04 26809.4487
|
|
96 -231.571640 0.429E-03 0.230269 0.361E-02 0.004205 0.550E-04 26928.9679
|
|
97 -231.571598 0.427E-03 0.229977 0.359E-02 0.004199 0.547E-04 27000.9392
|
|
98 -231.571562 0.424E-03 0.229749 0.356E-02 0.004193 0.545E-04 27048.3860
|
|
100 -231.571588 0.417E-03 0.229998 0.350E-02 0.004196 0.536E-04 27167.4754
|
|
104 -231.571590 0.401E-03 0.230287 0.337E-02 0.004192 0.516E-04 27363.2232
|
|
105 -231.571586 0.398E-03 0.230294 0.334E-02 0.004191 0.511E-04 27414.6822
|
|
107 -231.571603 0.390E-03 0.230347 0.328E-02 0.004194 0.502E-04 27477.1459
|
|
108 -231.571599 0.387E-03 0.230353 0.325E-02 0.004194 0.497E-04 27577.9682
|
|
110 -231.571610 0.381E-03 0.230357 0.321E-02 0.004197 0.489E-04 27621.1382
|
|
111 -231.571613 0.377E-03 0.230388 0.318E-02 0.004197 0.485E-04 27721.0465
|
|
112 -231.571695 0.383E-03 0.231109 0.323E-02 0.004207 0.491E-04 27740.6196
|
|
113 -231.571657 0.382E-03 0.230822 0.322E-02 0.004202 0.490E-04 27831.1837
|
|
114 -231.571649 0.378E-03 0.230732 0.319E-02 0.004201 0.485E-04 27879.1222
|
|
115 -231.571637 0.375E-03 0.230630 0.316E-02 0.004199 0.481E-04 27999.4486
|
|
117 -231.571570 0.372E-03 0.230089 0.313E-02 0.004191 0.477E-04 28026.6367
|
|
118 -231.571524 0.372E-03 0.229688 0.313E-02 0.004185 0.477E-04 28076.6387
|
|
119 -231.571558 0.370E-03 0.229975 0.312E-02 0.004189 0.474E-04 28098.4023
|
|
120 -231.571552 0.367E-03 0.229959 0.309E-02 0.004188 0.471E-04 28186.7030
|
|
122 -231.571477 0.365E-03 0.229284 0.308E-02 0.004179 0.467E-04 28237.0650
|
|
123 -231.571467 0.362E-03 0.229302 0.306E-02 0.004176 0.464E-04 28412.6572
|
|
124 -231.571467 0.359E-03 0.229307 0.303E-02 0.004176 0.460E-04 28466.1101
|
|
125 -231.571412 0.361E-03 0.228879 0.304E-02 0.004169 0.462E-04 28544.9489
|
|
126 -231.571388 0.358E-03 0.228635 0.302E-02 0.004167 0.459E-04 28595.5173
|
|
128 -231.571382 0.354E-03 0.228570 0.298E-02 0.004167 0.453E-04 28752.2355
|
|
129 -231.571336 0.354E-03 0.228199 0.298E-02 0.004160 0.454E-04 28829.6722
|
|
131 -231.571282 0.352E-03 0.227730 0.296E-02 0.004154 0.450E-04 28832.8643
|
|
132 -231.571246 0.351E-03 0.227463 0.295E-02 0.004149 0.450E-04 28873.9685
|
|
133 -231.571230 0.349E-03 0.227362 0.293E-02 0.004146 0.447E-04 28903.8577
|
|
134 -231.571221 0.346E-03 0.227263 0.291E-02 0.004146 0.444E-04 28952.2198
|
|
136 -231.571251 0.343E-03 0.227441 0.288E-02 0.004151 0.440E-04 29093.0843
|
|
137 -231.571225 0.342E-03 0.227227 0.287E-02 0.004147 0.438E-04 29233.4069
|
|
138 -231.571219 0.339E-03 0.227194 0.285E-02 0.004146 0.435E-04 29258.6695
|
|
139 -231.571224 0.337E-03 0.227184 0.283E-02 0.004147 0.432E-04 29272.2752
|
|
140 -231.571162 0.340E-03 0.226718 0.285E-02 0.004139 0.437E-04 29308.2723
|
|
142 -231.571151 0.336E-03 0.226655 0.281E-02 0.004137 0.431E-04 29393.0114
|
|
143 -231.571130 0.334E-03 0.226397 0.280E-02 0.004136 0.428E-04 29527.7724
|
|
144 -231.571135 0.332E-03 0.226457 0.278E-02 0.004137 0.425E-04 29540.6155
|
|
145 -231.571120 0.330E-03 0.226358 0.277E-02 0.004134 0.423E-04 29650.5128
|
|
147 -231.571159 0.332E-03 0.226689 0.278E-02 0.004139 0.426E-04 29659.3985
|
|
148 -231.571171 0.330E-03 0.226725 0.276E-02 0.004141 0.424E-04 29745.1181
|
|
149 -231.571155 0.328E-03 0.226624 0.274E-02 0.004139 0.422E-04 29824.0517
|
|
150 -231.571137 0.326E-03 0.226487 0.273E-02 0.004136 0.420E-04 29856.7514
|
|
151 -231.571086 0.328E-03 0.226094 0.274E-02 0.004129 0.423E-04 29893.5914
|
|
152 -231.571059 0.327E-03 0.225851 0.273E-02 0.004126 0.421E-04 30066.2841
|
|
154 -231.571040 0.324E-03 0.225675 0.270E-02 0.004124 0.418E-04 30163.2396
|
|
155 -231.571081 0.325E-03 0.226037 0.271E-02 0.004129 0.418E-04 30239.2001
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
410 -231.570850 0.190E-03 0.224107 0.161E-02 0.004098 0.242E-04 40152.0947
|
|
411 -231.570847 0.190E-03 0.224086 0.160E-02 0.004098 0.241E-04 40166.5989
|
|
412 -231.570836 0.190E-03 0.223992 0.160E-02 0.004097 0.241E-04 40218.6633
|
|
413 -231.570843 0.189E-03 0.224034 0.160E-02 0.004098 0.241E-04 40260.5234
|
|
415 -231.570856 0.189E-03 0.224139 0.159E-02 0.004099 0.240E-04 40308.3954
|
|
417 -231.570861 0.188E-03 0.224152 0.159E-02 0.004100 0.239E-04 40356.7346
|
|
418 -231.570864 0.187E-03 0.224186 0.158E-02 0.004101 0.238E-04 40462.5799
|
|
421 -231.570870 0.189E-03 0.224236 0.159E-02 0.004101 0.241E-04 40504.2739
|
|
422 -231.570877 0.189E-03 0.224294 0.159E-02 0.004102 0.240E-04 40511.2987
|
|
423 -231.570876 0.188E-03 0.224296 0.159E-02 0.004102 0.240E-04 40591.7013
|
|
424 -231.570859 0.189E-03 0.224157 0.159E-02 0.004100 0.240E-04 40629.2514
|
|
425 -231.570856 0.188E-03 0.224119 0.159E-02 0.004100 0.240E-04 40655.5097
|
|
427 -231.570875 0.188E-03 0.224257 0.159E-02 0.004102 0.240E-04 40711.5303
|
|
430 -231.570880 0.188E-03 0.224242 0.158E-02 0.004104 0.241E-04 40798.6366
|
|
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|
|
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|
|
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|
|
438 -231.570889 0.187E-03 0.224344 0.157E-02 0.004104 0.239E-04 41002.0837
|
|
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|
|
440 -231.570871 0.187E-03 0.224214 0.157E-02 0.004102 0.239E-04 41064.7961
|
|
441 -231.570872 0.186E-03 0.224216 0.157E-02 0.004102 0.238E-04 41107.6390
|
|
442 -231.570869 0.186E-03 0.224193 0.156E-02 0.004102 0.238E-04 41173.6001
|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
471 -231.570875 0.179E-03 0.224059 0.150E-02 0.004105 0.229E-04 41806.9097
|
|
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|
|
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|
|
474 -231.570875 0.178E-03 0.224059 0.149E-02 0.004105 0.228E-04 41915.0963
|
|
477 -231.570869 0.177E-03 0.223997 0.148E-02 0.004105 0.227E-04 41973.4357
|
|
479 -231.570857 0.176E-03 0.223933 0.148E-02 0.004103 0.226E-04 42004.6726
|
|
480 -231.570850 0.176E-03 0.223880 0.147E-02 0.004102 0.226E-04 42121.7518
|
|
483 -231.570849 0.175E-03 0.223890 0.147E-02 0.004101 0.225E-04 42168.5250
|
|
484 -231.570852 0.175E-03 0.223913 0.146E-02 0.004102 0.224E-04 42217.9560
|
|
485 -231.570841 0.175E-03 0.223822 0.146E-02 0.004100 0.224E-04 42247.9421
|
|
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|
|
488 -231.570867 0.175E-03 0.224064 0.147E-02 0.004103 0.224E-04 42334.1609
|
|
489 -231.570865 0.175E-03 0.224037 0.146E-02 0.004103 0.224E-04 42355.1061
|
|
490 -231.570867 0.174E-03 0.224034 0.146E-02 0.004104 0.224E-04 42404.4993
|
|
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|
|
495 -231.570882 0.173E-03 0.224205 0.145E-02 0.004105 0.222E-04 42564.9175
|
|
496 -231.570886 0.173E-03 0.224255 0.145E-02 0.004105 0.222E-04 42571.8021
|
|
497 -231.570876 0.173E-03 0.224159 0.145E-02 0.004104 0.221E-04 42621.5440
|
|
502 -231.570879 0.172E-03 0.224188 0.144E-02 0.004104 0.220E-04 42686.5883
|
|
503 -231.570872 0.171E-03 0.224139 0.144E-02 0.004103 0.220E-04 42706.1158
|
|
505 -231.570881 0.170E-03 0.224242 0.143E-02 0.004104 0.218E-04 42771.5044
|
|
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|
|
509 -231.570869 0.170E-03 0.224167 0.142E-02 0.004102 0.218E-04 42846.7990
|
|
511 -231.570871 0.169E-03 0.224173 0.142E-02 0.004103 0.217E-04 42882.3038
|
|
512 -231.570874 0.169E-03 0.224193 0.142E-02 0.004103 0.217E-04 42955.5180
|
|
516 -231.570863 0.168E-03 0.224136 0.141E-02 0.004101 0.216E-04 42973.3116
|
|
519 -231.570862 0.167E-03 0.224076 0.140E-02 0.004102 0.215E-04 43036.0141
|
|
520 -231.570877 0.168E-03 0.224206 0.141E-02 0.004104 0.215E-04 43060.8401
|
|
521 -231.570867 0.168E-03 0.224115 0.141E-02 0.004103 0.215E-04 43092.8225
|
|
522 -231.570860 0.167E-03 0.224046 0.141E-02 0.004102 0.215E-04 43120.0390
|
|
525 -231.570863 0.167E-03 0.224058 0.140E-02 0.004102 0.214E-04 43173.4802
|
|
526 -231.570878 0.167E-03 0.224213 0.141E-02 0.004104 0.214E-04 43216.0755
|
|
528 -231.570863 0.167E-03 0.224086 0.141E-02 0.004102 0.214E-04 43252.7940
|
|
529 -231.570854 0.167E-03 0.224012 0.141E-02 0.004101 0.214E-04 43277.8358
|
|
530 -231.570848 0.167E-03 0.223959 0.140E-02 0.004100 0.214E-04 43301.0321
|
|
531 -231.570867 0.168E-03 0.224132 0.141E-02 0.004102 0.214E-04 43370.1022
|
|
534 -231.570871 0.168E-03 0.224175 0.141E-02 0.004103 0.214E-04 43408.7900
|
|
535 -231.570875 0.167E-03 0.224205 0.141E-02 0.004103 0.214E-04 43442.6366
|
|
536 -231.570880 0.167E-03 0.224268 0.141E-02 0.004104 0.213E-04 43461.5677
|
|
539 -231.570910 0.167E-03 0.224521 0.141E-02 0.004107 0.213E-04 43525.3610
|
|
540 -231.570923 0.167E-03 0.224632 0.141E-02 0.004109 0.213E-04 43576.2015
|
|
541 -231.570920 0.167E-03 0.224612 0.141E-02 0.004108 0.213E-04 43594.8726
|
|
542 -231.570912 0.167E-03 0.224546 0.141E-02 0.004107 0.213E-04 43625.2339
|
|
544 -231.570907 0.166E-03 0.224526 0.140E-02 0.004106 0.212E-04 43681.1252
|
|
545 -231.570898 0.166E-03 0.224468 0.140E-02 0.004105 0.212E-04 43783.3785
|
|
548 -231.570901 0.166E-03 0.224492 0.140E-02 0.004105 0.211E-04 43797.4466
|
|
549 -231.570906 0.165E-03 0.224526 0.139E-02 0.004106 0.211E-04 43806.7048
|
|
552 -231.570914 0.165E-03 0.224591 0.139E-02 0.004107 0.210E-04 43878.1616
|
|
554 -231.570927 0.164E-03 0.224709 0.138E-02 0.004108 0.210E-04 43923.3521
|
|
555 -231.570923 0.164E-03 0.224666 0.138E-02 0.004108 0.209E-04 43942.3943
|
|
556 -231.570923 0.164E-03 0.224661 0.138E-02 0.004108 0.209E-04 43980.4589
|
|
557 -231.570936 0.164E-03 0.224764 0.138E-02 0.004110 0.209E-04 44007.8502
|
|
558 -231.570946 0.164E-03 0.224860 0.138E-02 0.004111 0.209E-04 44034.0741
|
|
559 -231.570943 0.164E-03 0.224830 0.138E-02 0.004110 0.209E-04 44087.2836
|
|
560 -231.570948 0.163E-03 0.224893 0.138E-02 0.004111 0.208E-04 44114.6610
|
|
562 -231.570959 0.163E-03 0.224978 0.138E-02 0.004112 0.208E-04 44199.1209
|
|
565 -231.570946 0.163E-03 0.224854 0.137E-02 0.004111 0.207E-04 44230.0679
|
|
566 -231.570946 0.162E-03 0.224850 0.137E-02 0.004111 0.207E-04 44291.8263
|
|
567 -231.570949 0.162E-03 0.224890 0.137E-02 0.004111 0.207E-04 44312.5653
|
|
568 -231.570944 0.162E-03 0.224850 0.137E-02 0.004110 0.206E-04 44360.8851
|
|
569 -231.570948 0.162E-03 0.224905 0.137E-02 0.004111 0.206E-04 44387.6867
|
|
571 -231.570960 0.162E-03 0.225001 0.137E-02 0.004112 0.206E-04 44442.7401
|
|
573 -231.570959 0.161E-03 0.224994 0.136E-02 0.004112 0.205E-04 44508.9257
|
|
576 -231.570954 0.161E-03 0.224962 0.136E-02 0.004111 0.205E-04 44615.0898
|
|
578 -231.570968 0.160E-03 0.225030 0.135E-02 0.004114 0.205E-04 44621.2943
|
|
579 -231.570963 0.160E-03 0.224985 0.135E-02 0.004113 0.204E-04 44647.3924
|
|
580 -231.570971 0.160E-03 0.225051 0.135E-02 0.004114 0.204E-04 44683.3765
|
|
582 -231.570964 0.160E-03 0.225000 0.135E-02 0.004113 0.204E-04 44691.2378
|
|
583 -231.570958 0.160E-03 0.224968 0.135E-02 0.004112 0.204E-04 44736.9279
|
|
584 -231.570958 0.159E-03 0.224967 0.134E-02 0.004112 0.203E-04 44738.2243
|
|
585 -231.570953 0.159E-03 0.224939 0.134E-02 0.004111 0.203E-04 44796.3250
|
|
586 -231.570946 0.159E-03 0.224893 0.134E-02 0.004110 0.203E-04 44812.2900
|
|
587 -231.570938 0.159E-03 0.224828 0.134E-02 0.004109 0.203E-04 44861.5028
|
|
592 -231.570939 0.158E-03 0.224819 0.133E-02 0.004110 0.202E-04 44939.0224
|
|
593 -231.570939 0.158E-03 0.224832 0.133E-02 0.004110 0.202E-04 45030.6940
|
|
594 -231.570936 0.158E-03 0.224810 0.133E-02 0.004109 0.201E-04 45046.6054
|
|
595 -231.570940 0.158E-03 0.224846 0.133E-02 0.004110 0.201E-04 45062.3285
|
|
596 -231.570931 0.158E-03 0.224768 0.133E-02 0.004108 0.201E-04 45076.9658
|
|
597 -231.570930 0.157E-03 0.224755 0.133E-02 0.004108 0.201E-04 45097.8318
|
|
600 -231.570937 0.157E-03 0.224819 0.132E-02 0.004109 0.200E-04 45142.9060
|
|
601 -231.570940 0.156E-03 0.224844 0.132E-02 0.004110 0.199E-04 45161.5452
|
|
602 -231.570954 0.157E-03 0.224956 0.132E-02 0.004111 0.200E-04 45208.6866
|
|
606 -231.570981 0.157E-03 0.225238 0.133E-02 0.004114 0.199E-04 45292.9616
|
|
607 -231.570987 0.157E-03 0.225290 0.133E-02 0.004114 0.199E-04 45337.8878
|
|
608 -231.570990 0.156E-03 0.225318 0.132E-02 0.004115 0.199E-04 45447.2997
|
|
612 -231.570977 0.156E-03 0.225204 0.132E-02 0.004113 0.198E-04 45494.3475
|
|
614 -231.570977 0.156E-03 0.225183 0.132E-02 0.004113 0.198E-04 45533.5380
|
|
616 -231.570986 0.155E-03 0.225242 0.131E-02 0.004115 0.197E-04 45557.8444
|
|
619 -231.570987 0.155E-03 0.225258 0.131E-02 0.004115 0.197E-04 45648.0019
|
|
620 -231.570987 0.154E-03 0.225266 0.131E-02 0.004115 0.196E-04 45688.2087
|
|
622 -231.570995 0.154E-03 0.225322 0.130E-02 0.004116 0.196E-04 45702.5628
|
|
624 -231.570992 0.154E-03 0.225306 0.130E-02 0.004115 0.195E-04 45777.8183
|
|
625 -231.570988 0.153E-03 0.225273 0.130E-02 0.004115 0.195E-04 45868.1051
|
|
628 -231.570993 0.153E-03 0.225342 0.130E-02 0.004115 0.195E-04 45877.9520
|
|
630 -231.571008 0.153E-03 0.225470 0.130E-02 0.004117 0.195E-04 45906.7256
|
|
634 -231.571012 0.152E-03 0.225480 0.129E-02 0.004118 0.194E-04 45999.6891
|
|
635 -231.571012 0.152E-03 0.225488 0.129E-02 0.004117 0.194E-04 46020.6953
|
|
637 -231.571001 0.152E-03 0.225401 0.128E-02 0.004116 0.193E-04 46066.1441
|
|
638 -231.571003 0.152E-03 0.225428 0.128E-02 0.004116 0.193E-04 46095.4454
|
|
639 -231.570998 0.151E-03 0.225391 0.128E-02 0.004116 0.193E-04 46139.2121
|
|
640 -231.571006 0.151E-03 0.225473 0.128E-02 0.004116 0.192E-04 46164.7349
|
|
642 -231.570996 0.151E-03 0.225379 0.128E-02 0.004115 0.192E-04 46202.7538
|
|
643 -231.570995 0.151E-03 0.225376 0.128E-02 0.004115 0.192E-04 46293.8487
|
|
649 -231.571003 0.151E-03 0.225475 0.128E-02 0.004116 0.192E-04 46354.4527
|
|
651 -231.570994 0.151E-03 0.225409 0.128E-02 0.004114 0.191E-04 46383.8235
|
|
652 -231.570985 0.151E-03 0.225329 0.128E-02 0.004113 0.191E-04 46409.6507
|
|
653 -231.570975 0.151E-03 0.225246 0.128E-02 0.004112 0.191E-04 46423.7249
|
|
656 -231.570968 0.150E-03 0.225172 0.127E-02 0.004111 0.191E-04 46457.7542
|
|
657 -231.570963 0.150E-03 0.225131 0.127E-02 0.004111 0.190E-04 46506.1609
|
|
658 -231.570953 0.150E-03 0.225054 0.127E-02 0.004110 0.191E-04 46525.5351
|
|
661 -231.570973 0.150E-03 0.225228 0.127E-02 0.004112 0.191E-04 46578.5755
|
|
662 -231.570967 0.150E-03 0.225173 0.127E-02 0.004111 0.191E-04 46599.4005
|
|
663 -231.570966 0.150E-03 0.225181 0.127E-02 0.004111 0.190E-04 46612.1616
|
|
664 -231.570959 0.150E-03 0.225121 0.127E-02 0.004110 0.190E-04 46717.4694
|
|
667 -231.570962 0.150E-03 0.225120 0.127E-02 0.004111 0.190E-04 46731.3475
|
|
669 -231.570968 0.149E-03 0.225198 0.126E-02 0.004111 0.190E-04 46761.0710
|
|
670 -231.570964 0.149E-03 0.225156 0.126E-02 0.004111 0.189E-04 46776.5028
|
|
672 -231.570972 0.149E-03 0.225193 0.126E-02 0.004112 0.189E-04 46814.9049
|
|
673 -231.570967 0.149E-03 0.225144 0.126E-02 0.004112 0.189E-04 46831.5446
|
|
675 -231.570954 0.149E-03 0.225052 0.126E-02 0.004110 0.189E-04 46876.4196
|
|
678 -231.570952 0.148E-03 0.225041 0.125E-02 0.004110 0.189E-04 46919.2543
|
|
679 -231.570944 0.148E-03 0.224969 0.125E-02 0.004109 0.189E-04 46946.4206
|
|
680 -231.570939 0.148E-03 0.224931 0.125E-02 0.004108 0.188E-04 46960.0455
|
|
683 -231.570937 0.148E-03 0.224895 0.125E-02 0.004108 0.188E-04 47058.5150
|
|
684 -231.570933 0.147E-03 0.224859 0.125E-02 0.004108 0.187E-04 47239.7806
|
|
687 -231.570919 0.147E-03 0.224727 0.124E-02 0.004106 0.187E-04 47241.3847
|
|
691 -231.570924 0.147E-03 0.224758 0.124E-02 0.004107 0.187E-04 47244.6194
|
|
700 -231.570906 0.146E-03 0.224663 0.124E-02 0.004104 0.186E-04 47253.6393
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.103809088145558E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 49.746395 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55448.350629 s ] [ CPU TIME: 5973674.625332 s ] <<<<< ..
|
|
|
|
* Number of generators 83885823
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 49.746597 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55450.392965 s ] [ CPU TIME: 5973676.667244 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885823
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9652983239634095
|
|
|
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Summary at N_det = 83886080
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -231.54133913
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# PT2 -0.02956660 0.00014617
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# rPT2 -0.02944576 0.00014557
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#
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# E+PT2 -231.57090573 0.00014617
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# E+rPT2 -231.57078489 0.00014557
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# ============ =============================
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N_det = 83886080
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N_states = 1
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* State 1
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< S^2 > = 2.368804435497739E-003
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E = -231.541339131757
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Variance = 0.224663087447338 +/- 1.235608699853530E-003
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PT norm = 6.406097945040770E-002 +/- 1.450925776359056E-004
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PT2 = -2.956659821234688E-002 +/- 1.461667805814098E-004
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rPT2 = -2.944575844124834E-002 +/- 1.455693915892500E-004
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E+PT2 = -231.570905729970 +/- 1.461667805814098E-004
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E+rPT2 = -231.570784890199 +/- 1.455693915892500E-004
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-----
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.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 52.871735 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 55485.687558 s ] [ CPU TIME: 5977342.599316 s ] <<<<< ..
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 203.879818464995
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Ven = -945.360928265483
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Vee = 278.487315003914
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Vecp = 0.000000000000000E+000
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T = 231.452455664816
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.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 52.871773 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 55949.142990 s ] [ CPU TIME: 6036659.694313 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 55949.160664 s ] [ CPU TIME: 6036661.933121 s ] <<<<< ..
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 55949.177017 s ] [ CPU TIME: 6036664.004526 s ] <<<<< ..
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 52.871784 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 55949.226041 s ] [ CPU TIME: 6036670.208163 s ] <<<<< ..
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* Number of unique alpha determinants 6094368
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* Number of unique beta determinants 6103631
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* Saved determinants 167772160
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.. >>>>> [ RES MEM : 79.432789 GB ] [ VIRT MEM : 88.944092 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 68975.520418 s ] [ CPU TIME: 6068595.625203 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 167772160
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* Number of threads for diagonalization 128
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* Memory(Gb) 167.0375965535641
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -231.5413391318 0.002369 0.891E-03
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