855 lines
49 KiB
Plaintext
855 lines
49 KiB
Plaintext
Master : irene4243
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Slaves : irene4244,irene4254,irene4255,irene5986,irene4245,irene6115,irene5440,irene4253,irene6109
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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 thiophene_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: 26/06/2021 19:25:53
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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 : thiophene_opt
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Task server running : tcp://10.131.1.64:41279
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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: 0.040876 s ] <<<<< ..
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* mo_num 94
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MO map initialized: 9970345
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042100 s ] [ CPU TIME: 0.283754 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046787 s ] [ CPU TIME: 0.871105 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 : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060088 s ] [ CPU TIME: 2.561415 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072955 s ] [ CPU TIME: 4.195881 s ] <<<<< ..
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AO map initialized : 12253725
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077128 s ] [ CPU TIME: 4.722511 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077938 s ] [ CPU TIME: 4.825186 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081956 s ] [ CPU TIME: 5.321527 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082683 s ] [ CPU TIME: 5.412288 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087135 s ] [ CPU TIME: 5.927923 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091582 s ] [ CPU TIME: 6.432750 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.092763 s ] [ CPU TIME: 6.585277 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096433 s ] [ CPU TIME: 7.044229 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171797 s ] [ CPU TIME: 12.161548 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022251 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.174329 s ] [ CPU TIME: 12.486873 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.177983 s ] [ CPU TIME: 12.952116 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180926 s ] [ CPU TIME: 13.325960 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184090 s ] [ CPU TIME: 13.729241 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 1.234796 -0.052169
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C 6.000000 0.000000 -1.234796 -0.052169
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C 6.000000 0.000000 0.711065 -1.313935
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C 6.000000 0.000000 -0.711065 -1.313935
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S 16.000000 0.000000 0.000000 1.149641
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H 1.000000 0.000000 2.270319 0.235893
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H 1.000000 0.000000 -2.270319 0.235893
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H 1.000000 0.000000 1.316382 -2.205444
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H 1.000000 0.000000 -1.316382 -2.205444
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0748 Angstrom
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Starting slaves
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Sorting the map
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AO integrals provided:
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Size of AO map : 75.8041572570801 MB
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Number of AO integrals : 6444674
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cpu time : 393.684219000000 s
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wall time : 31.6864089965820 s ( x 12.4243873467159 )
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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 : 0.126080 GB ] [ VIRT MEM : 8.953453 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 31.762087 s ] [ CPU TIME: 398.249961 s ] <<<<< ..
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Read mo_coef
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Buffers : 28.68890 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 31.953987 s ] [ CPU TIME: 409.876978 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 31.960379 s ] [ CPU TIME: 410.692230 s ] <<<<< ..
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1.010101 % in 2.65540599822998 s 190.179687500000 MB
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Molecular integrals provided:
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Size of MO map 190.179687500000 MB
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Number of MO integrals: 9970344
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cpu time : 309.158919000000 s
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wall time : 3.37429690361023 s ( x 91.6217297503443 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 35.180085 s ] [ CPU TIME: 712.950472 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 35.186459 s ] [ CPU TIME: 713.761818 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 : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 35.224488 s ] [ CPU TIME: 718.592205 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 35.225258 s ] [ CPU TIME: 718.690312 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 : 5.757053 GB ] [ VIRT MEM : 14.594139 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 305.232358 s ] [ CPU TIME: 3955.691298 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 : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.565147 s ] [ CPU TIME: 4951.117533 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.569023 s ] [ CPU TIME: 4951.117826 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 378.577611 s ] [ CPU TIME: 4951.118097 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2845764
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* Number of unique beta determinants 2848404
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.315512 s ] [ CPU TIME: 9042.619017 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.316436 s ] [ CPU TIME: 9042.750823 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.319767 s ] [ CPU TIME: 9043.175269 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.502279 s ] [ CPU TIME: 9066.316481 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.506400 s ] [ CPU TIME: 9066.842239 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.310532 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.599453 s ] [ CPU TIME: 9078.734488 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 : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4373.177716 s ] [ CPU TIME: 13969.755009 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4373.177886 s ] [ CPU TIME: 13969.755147 s ] <<<<< ..
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* Nuclear repulsion energy 202.7006506490766
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4373.188443 s ] [ CPU TIME: 13969.755535 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.456806 GB ] [ VIRT MEM : 34.609074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4377.615392 s ] [ CPU TIME: 13999.200145 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.457302 GB ] [ VIRT MEM : 34.609207 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4378.094047 s ] [ CPU TIME: 14032.261342 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.021458 s ] [ CPU TIME: 14207.910702 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.071724 s ] [ CPU TIME: 14207.911125 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.151681 s ] [ CPU TIME: 14207.911531 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.163297 s ] [ CPU TIME: 14207.911845 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.178298 s ] [ CPU TIME: 14207.912160 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.235490 s ] [ CPU TIME: 14207.912570 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.244486 s ] [ CPU TIME: 14207.912877 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.257610 s ] [ CPU TIME: 14207.913215 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.307517 s ] [ CPU TIME: 14214.144221 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.318237 s ] [ CPU TIME: 14215.508958 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4395.336323 s ] [ CPU TIME: 14217.806297 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.427116 GB ] [ VIRT MEM : 39.546997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4396.146541 s ] [ CPU TIME: 14234.746057 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4397.120766 s ] [ CPU TIME: 14359.211579 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4397.222019 s ] [ CPU TIME: 14372.074418 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4397.335504 s ] [ CPU TIME: 14379.318196 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4397.335730 s ] [ CPU TIME: 14379.318389 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) 132.4512282498181
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -552.0197539826 0.001939 0.808E-03
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1 -552.0246593619 0.001577 0.338E-04
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2 -552.0247533188 0.001586 0.417E-05
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3 -552.0247674338 0.001596 0.112E-05
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4 -552.0247720955 0.001597 0.306E-06
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5 -552.0247733048 0.001595 0.730E-07
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6 -552.0247735725 0.001595 0.193E-07
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7 -552.0247736375 0.001596 0.511E-08
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8 -552.0247736538 0.001596 0.127E-08
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9 -552.0247736580 0.001596 0.323E-09
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10 -552.0247736591 0.001596 0.848E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 117.651485 GB ] [ VIRT MEM : 145.335350 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 42458.322758 s ] [ CPU TIME: 73152.437344 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.526562 GB ] [ VIRT MEM : 42.207890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 42465.743623 s ] [ CPU TIME: 73159.845705 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -552.0247736590690
|
|
* S^2 of state 1 0.1596138543096427E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 26.396660 GB ] [ VIRT MEM : 39.082600 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42973.683672 s ] [ CPU TIME: 77539.573865 s ] <<<<< ..
|
|
|
|
* Number of generators 83885663
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.834488 GB ] [ VIRT MEM : 42.521576 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42976.373381 s ] [ CPU TIME: 77548.999305 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42977.317397 s ] [ CPU TIME: 77669.593955 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42977.339218 s ] [ CPU TIME: 77671.955687 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.428471 GB ] [ VIRT MEM : 43.059544 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43026.290614 s ] [ CPU TIME: 78204.510978 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885663
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 41.694920 GB ] [ VIRT MEM : 54.311035 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43032.077404 s ] [ CPU TIME: 78238.087772 s ] <<<<< ..
|
|
|
|
* Number of core MOs 9
|
|
* pt2_n_tasks_max 950
|
|
* PT2 Energy denominator -552.0247736590690
|
|
|
|
.. >>>>> [ RES MEM : 49.511276 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43101.803779 s ] [ CPU TIME: 84658.737963 s ] <<<<< ..
|
|
|
|
* Number of generators 83885663
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.511295 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43103.546188 s ] [ CPU TIME: 84660.480267 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885663
|
|
* pt2_n_tasks_max 950
|
|
* Number of tasks 84473593
|
|
* Number of fragmented tasks 10090
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 57.07473732534796
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 85
|
|
Active MOs:
|
|
10 11 12 13 14 15
|
|
16 17 18 19 20 21
|
|
22 23 24 25 26 27
|
|
28 29 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 91 92 93
|
|
94
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 81.425793 GB ] [ VIRT MEM : 114.314465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43341.506314 s ] [ CPU TIME: 90279.501939 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 103.902527 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43353.177219 s ] [ CPU TIME: 91523.572641 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 104.250809 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43353.317084 s ] [ CPU TIME: 91541.413128 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 104.435814 GB ] [ VIRT MEM : 156.009899 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43353.439400 s ] [ CPU TIME: 91555.745766 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 104.731277 GB ] [ VIRT MEM : 153.505962 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43353.702612 s ] [ CPU TIME: 91582.233382 s ] <<<<< ..
|
|
|
|
3 -552.045336 0.312E-02 0.147812 0.197E-01 0.003010 0.492E-03 6743.0566
|
|
4 -552.045013 0.212E-02 0.144642 0.137E-01 0.002979 0.332E-03 8029.8672
|
|
5 -552.044486 0.170E-02 0.140550 0.112E-01 0.002910 0.261E-03 9113.1998
|
|
6 -552.044681 0.138E-02 0.143289 0.949E-02 0.002912 0.210E-03 10184.3375
|
|
7 -552.044206 0.126E-02 0.140030 0.865E-02 0.002841 0.191E-03 10924.7128
|
|
8 -552.043979 0.111E-02 0.138003 0.774E-02 0.002814 0.167E-03 11934.2993
|
|
9 -552.044027 0.976E-03 0.138793 0.683E-02 0.002812 0.147E-03 12893.9206
|
|
10 -552.043905 0.879E-03 0.138298 0.611E-02 0.002785 0.134E-03 13060.7957
|
|
11 -552.043951 0.794E-03 0.138548 0.552E-02 0.002795 0.121E-03 13233.0460
|
|
12 -552.043620 0.799E-03 0.135717 0.580E-02 0.002754 0.118E-03 13732.3706
|
|
13 -552.043693 0.737E-03 0.135755 0.533E-02 0.002774 0.110E-03 13947.9667
|
|
14 -552.043954 0.732E-03 0.137911 0.540E-02 0.002805 0.107E-03 14393.5080
|
|
15 -552.043892 0.683E-03 0.137911 0.502E-02 0.002787 0.101E-03 14709.7840
|
|
16 -552.043671 0.676E-03 0.136418 0.493E-02 0.002753 0.100E-03 14765.3068
|
|
17 -552.043635 0.636E-03 0.136654 0.463E-02 0.002739 0.952E-04 14987.2518
|
|
18 -552.043565 0.603E-03 0.135960 0.442E-02 0.002732 0.900E-04 15291.4166
|
|
19 -552.043608 0.572E-03 0.136100 0.418E-02 0.002741 0.855E-04 15719.0110
|
|
20 -552.043432 0.570E-03 0.134810 0.417E-02 0.002715 0.850E-04 16248.1001
|
|
21 -552.043533 0.551E-03 0.135603 0.404E-02 0.002730 0.820E-04 16353.6250
|
|
22 -552.043444 0.533E-03 0.134797 0.394E-02 0.002720 0.788E-04 16547.2184
|
|
23 -552.043360 0.516E-03 0.134234 0.380E-02 0.002708 0.763E-04 16690.0505
|
|
24 -552.043264 0.504E-03 0.133504 0.372E-02 0.002694 0.744E-04 16933.9041
|
|
25 -552.043395 0.501E-03 0.134906 0.383E-02 0.002706 0.723E-04 17060.9168
|
|
26 -552.043185 0.526E-03 0.133343 0.401E-02 0.002676 0.756E-04 17275.3424
|
|
27 -552.043139 0.508E-03 0.132877 0.388E-02 0.002672 0.729E-04 17704.4127
|
|
28 -552.042996 0.510E-03 0.131996 0.384E-02 0.002648 0.741E-04 18122.0494
|
|
29 -552.043026 0.492E-03 0.132246 0.371E-02 0.002652 0.715E-04 18389.3006
|
|
30 -552.042905 0.491E-03 0.131213 0.373E-02 0.002638 0.704E-04 18842.0625
|
|
31 -552.042919 0.475E-03 0.131269 0.361E-02 0.002640 0.681E-04 19045.9313
|
|
32 -552.042761 0.486E-03 0.130108 0.368E-02 0.002618 0.697E-04 19315.5063
|
|
33 -552.042654 0.483E-03 0.129266 0.367E-02 0.002603 0.691E-04 19583.2925
|
|
34 -552.042662 0.469E-03 0.129187 0.356E-02 0.002606 0.671E-04 19756.6021
|
|
35 -552.042543 0.471E-03 0.128222 0.359E-02 0.002590 0.671E-04 19910.7305
|
|
36 -552.042546 0.457E-03 0.128355 0.349E-02 0.002589 0.652E-04 20092.1882
|
|
37 -552.042493 0.448E-03 0.128041 0.341E-02 0.002581 0.639E-04 20221.9013
|
|
38 -552.042564 0.442E-03 0.128507 0.335E-02 0.002591 0.631E-04 20350.7973
|
|
39 -552.042533 0.431E-03 0.128177 0.328E-02 0.002588 0.615E-04 20614.5970
|
|
40 -552.042527 0.420E-03 0.128140 0.320E-02 0.002587 0.599E-04 20752.1133
|
|
41 -552.042609 0.418E-03 0.128737 0.318E-02 0.002599 0.596E-04 20961.4265
|
|
42 -552.042627 0.409E-03 0.128846 0.310E-02 0.002601 0.582E-04 21105.7780
|
|
43 -552.042503 0.418E-03 0.127808 0.320E-02 0.002586 0.588E-04 21335.7568
|
|
44 -552.042526 0.409E-03 0.127916 0.313E-02 0.002590 0.576E-04 21418.9395
|
|
45 -552.042524 0.399E-03 0.127966 0.306E-02 0.002588 0.563E-04 21453.8222
|
|
46 -552.042519 0.391E-03 0.127952 0.299E-02 0.002587 0.551E-04 21458.5084
|
|
47 -552.042472 0.385E-03 0.127621 0.295E-02 0.002580 0.543E-04 21772.0581
|
|
48 -552.042560 0.387E-03 0.128333 0.297E-02 0.002591 0.544E-04 21797.8984
|
|
49 -552.042533 0.380E-03 0.128123 0.292E-02 0.002587 0.534E-04 21955.2132
|
|
50 -552.042514 0.373E-03 0.127931 0.286E-02 0.002586 0.524E-04 22140.4255
|
|
51 -552.042555 0.368E-03 0.128209 0.282E-02 0.002592 0.517E-04 22154.8582
|
|
52 -552.042522 0.362E-03 0.127874 0.278E-02 0.002589 0.508E-04 22388.6717
|
|
53 -552.042572 0.358E-03 0.128329 0.277E-02 0.002595 0.501E-04 22463.0615
|
|
54 -552.042607 0.354E-03 0.128764 0.275E-02 0.002597 0.492E-04 22474.5440
|
|
55 -552.042600 0.347E-03 0.128736 0.270E-02 0.002596 0.483E-04 22704.7530
|
|
56 -552.042544 0.346E-03 0.128227 0.270E-02 0.002589 0.479E-04 22731.3061
|
|
58 -552.042577 0.344E-03 0.128455 0.268E-02 0.002594 0.476E-04 22814.5841
|
|
60 -552.042541 0.334E-03 0.128161 0.260E-02 0.002590 0.462E-04 22984.9926
|
|
61 -552.042520 0.329E-03 0.127976 0.256E-02 0.002587 0.456E-04 23077.9204
|
|
62 -552.042543 0.325E-03 0.128083 0.252E-02 0.002591 0.450E-04 23158.8102
|
|
63 -552.042492 0.323E-03 0.127680 0.251E-02 0.002585 0.448E-04 23331.2140
|
|
65 -552.042503 0.316E-03 0.127752 0.245E-02 0.002587 0.440E-04 23418.8446
|
|
66 -552.042558 0.316E-03 0.128244 0.246E-02 0.002593 0.438E-04 23422.1979
|
|
67 -552.042571 0.312E-03 0.128488 0.244E-02 0.002593 0.432E-04 23501.9620
|
|
68 -552.042612 0.310E-03 0.128940 0.244E-02 0.002596 0.426E-04 23541.0544
|
|
69 -552.042584 0.306E-03 0.128756 0.241E-02 0.002593 0.422E-04 23763.2460
|
|
71 -552.042527 0.306E-03 0.128326 0.241E-02 0.002585 0.421E-04 23861.0891
|
|
73 -552.042518 0.299E-03 0.128203 0.235E-02 0.002584 0.411E-04 24010.3067
|
|
74 -552.042552 0.297E-03 0.128468 0.233E-02 0.002588 0.408E-04 24158.6920
|
|
75 -552.042522 0.294E-03 0.128223 0.231E-02 0.002584 0.404E-04 24223.7794
|
|
77 -552.042581 0.289E-03 0.128616 0.227E-02 0.002593 0.398E-04 24448.5257
|
|
78 -552.042597 0.286E-03 0.128726 0.224E-02 0.002595 0.394E-04 24589.5680
|
|
80 -552.042614 0.283E-03 0.128950 0.224E-02 0.002596 0.388E-04 24701.5360
|
|
81 -552.042642 0.281E-03 0.129328 0.224E-02 0.002597 0.384E-04 24789.1528
|
|
82 -552.042653 0.278E-03 0.129368 0.221E-02 0.002600 0.380E-04 24862.4529
|
|
84 -552.042665 0.274E-03 0.129432 0.218E-02 0.002602 0.374E-04 25085.5108
|
|
85 -552.042641 0.272E-03 0.129244 0.216E-02 0.002598 0.371E-04 25126.0748
|
|
86 -552.042646 0.268E-03 0.129324 0.213E-02 0.002599 0.367E-04 25207.6354
|
|
87 -552.042637 0.265E-03 0.129374 0.211E-02 0.002596 0.364E-04 25305.4108
|
|
89 -552.042598 0.265E-03 0.129121 0.209E-02 0.002590 0.367E-04 25472.5239
|
|
90 -552.042577 0.263E-03 0.128953 0.207E-02 0.002587 0.364E-04 25480.5075
|
|
91 -552.042578 0.260E-03 0.128987 0.205E-02 0.002587 0.360E-04 25671.2683
|
|
93 -552.042522 0.258E-03 0.128524 0.203E-02 0.002579 0.356E-04 25821.3688
|
|
94 -552.042519 0.255E-03 0.128499 0.201E-02 0.002579 0.352E-04 25848.2229
|
|
95 -552.042555 0.255E-03 0.128787 0.201E-02 0.002583 0.351E-04 25890.6246
|
|
96 -552.042524 0.255E-03 0.128580 0.200E-02 0.002579 0.351E-04 26040.5573
|
|
97 -552.042554 0.254E-03 0.128722 0.199E-02 0.002584 0.352E-04 26150.8218
|
|
98 -552.042586 0.253E-03 0.129036 0.199E-02 0.002587 0.350E-04 26184.4898
|
|
99 -552.042594 0.251E-03 0.129119 0.197E-02 0.002588 0.346E-04 26212.4937
|
|
100 -552.042633 0.252E-03 0.129381 0.197E-02 0.002594 0.348E-04 26232.5102
|
|
103 -552.042609 0.248E-03 0.129165 0.194E-02 0.002591 0.343E-04 26477.2826
|
|
104 -552.042603 0.245E-03 0.129111 0.192E-02 0.002590 0.339E-04 26576.4276
|
|
105 -552.042602 0.243E-03 0.129073 0.190E-02 0.002591 0.336E-04 26759.7504
|
|
107 -552.042609 0.240E-03 0.129042 0.187E-02 0.002593 0.333E-04 26793.0469
|
|
109 -552.042655 0.238E-03 0.129434 0.186E-02 0.002599 0.329E-04 26867.4385
|
|
110 -552.042637 0.236E-03 0.129285 0.185E-02 0.002597 0.327E-04 26917.8926
|
|
111 -552.042602 0.237E-03 0.128999 0.186E-02 0.002592 0.327E-04 26950.9350
|
|
112 -552.042592 0.235E-03 0.128902 0.185E-02 0.002591 0.324E-04 27128.8783
|
|
113 -552.042582 0.233E-03 0.128832 0.183E-02 0.002589 0.322E-04 27207.5320
|
|
114 -552.042598 0.232E-03 0.128926 0.182E-02 0.002592 0.320E-04 27256.7055
|
|
115 -552.042592 0.230E-03 0.128859 0.180E-02 0.002592 0.318E-04 27307.5455
|
|
117 -552.042625 0.233E-03 0.129081 0.182E-02 0.002597 0.322E-04 27335.3528
|
|
118 -552.042649 0.232E-03 0.129419 0.183E-02 0.002598 0.320E-04 27519.5123
|
|
119 -552.042606 0.234E-03 0.129079 0.185E-02 0.002592 0.322E-04 27544.9911
|
|
120 -552.042666 0.240E-03 0.129580 0.190E-02 0.002599 0.327E-04 27600.6171
|
|
121 -552.042624 0.241E-03 0.129244 0.192E-02 0.002594 0.329E-04 27607.7118
|
|
122 -552.042693 0.249E-03 0.129770 0.197E-02 0.002603 0.338E-04 27682.9265
|
|
123 -552.042681 0.247E-03 0.129695 0.196E-02 0.002601 0.336E-04 27938.0260
|
|
124 -552.042674 0.245E-03 0.129690 0.194E-02 0.002600 0.333E-04 27965.0138
|
|
125 -552.042689 0.244E-03 0.129766 0.193E-02 0.002602 0.332E-04 28207.5419
|
|
126 -552.042707 0.242E-03 0.129963 0.192E-02 0.002603 0.329E-04 28277.4184
|
|
128 -552.042738 0.241E-03 0.130300 0.192E-02 0.002606 0.326E-04 28368.8972
|
|
129 -552.042718 0.240E-03 0.130158 0.192E-02 0.002603 0.325E-04 28535.6026
|
|
130 -552.042720 0.239E-03 0.130122 0.190E-02 0.002604 0.323E-04 28547.3874
|
|
131 -552.042721 0.237E-03 0.130192 0.189E-02 0.002603 0.321E-04 28622.0164
|
|
134 -552.042729 0.233E-03 0.130339 0.186E-02 0.002603 0.315E-04 28659.0096
|
|
135 -552.042783 0.237E-03 0.130751 0.189E-02 0.002611 0.321E-04 28849.4580
|
|
136 -552.042813 0.237E-03 0.131054 0.190E-02 0.002613 0.320E-04 28942.3293
|
|
137 -552.042836 0.237E-03 0.131239 0.189E-02 0.002616 0.319E-04 28961.8956
|
|
138 -552.042831 0.235E-03 0.131147 0.188E-02 0.002617 0.317E-04 29052.2050
|
|
139 -552.042841 0.233E-03 0.131219 0.187E-02 0.002618 0.315E-04 29217.0316
|
|
141 -552.042882 0.232E-03 0.131482 0.186E-02 0.002624 0.314E-04 29284.8290
|
|
142 -552.042831 0.236E-03 0.131111 0.188E-02 0.002617 0.320E-04 29305.1777
|
|
143 -552.042858 0.236E-03 0.131331 0.188E-02 0.002620 0.320E-04 29388.7657
|
|
144 -552.042884 0.236E-03 0.131564 0.188E-02 0.002623 0.319E-04 29584.0890
|
|
146 -552.042854 0.234E-03 0.131314 0.187E-02 0.002619 0.316E-04 29643.8238
|
|
147 -552.042870 0.233E-03 0.131424 0.186E-02 0.002622 0.315E-04 29683.4206
|
|
148 -552.042856 0.232E-03 0.131309 0.185E-02 0.002620 0.314E-04 29889.6189
|
|
149 -552.042843 0.231E-03 0.131210 0.184E-02 0.002618 0.312E-04 29969.4321
|
|
150 -552.042855 0.229E-03 0.131257 0.183E-02 0.002621 0.311E-04 29998.2809
|
|
152 -552.042848 0.227E-03 0.131273 0.180E-02 0.002619 0.308E-04 30071.2641
|
|
153 -552.042841 0.225E-03 0.131251 0.179E-02 0.002617 0.306E-04 30269.0066
|
|
154 -552.042858 0.225E-03 0.131383 0.179E-02 0.002619 0.305E-04 30359.3200
|
|
155 -552.042844 0.224E-03 0.131280 0.178E-02 0.002617 0.304E-04 30405.8933
|
|
156 -552.042873 0.224E-03 0.131509 0.178E-02 0.002621 0.304E-04 30606.4845
|
|
157 -552.042848 0.224E-03 0.131310 0.178E-02 0.002618 0.304E-04 30665.8701
|
|
158 -552.042825 0.224E-03 0.131152 0.178E-02 0.002615 0.304E-04 30714.8000
|
|
160 -552.042843 0.222E-03 0.131291 0.176E-02 0.002617 0.301E-04 30912.7288
|
|
162 -552.042843 0.220E-03 0.131245 0.175E-02 0.002618 0.298E-04 30947.1637
|
|
163 -552.042886 0.223E-03 0.131584 0.177E-02 0.002623 0.302E-04 31070.4589
|
|
165 -552.042880 0.220E-03 0.131524 0.175E-02 0.002623 0.299E-04 31092.3660
|
|
167 -552.042949 0.223E-03 0.132054 0.177E-02 0.002631 0.302E-04 31276.4345
|
|
168 -552.042976 0.223E-03 0.132276 0.177E-02 0.002635 0.302E-04 31341.6456
|
|
169 -552.042970 0.222E-03 0.132249 0.176E-02 0.002634 0.300E-04 31430.4595
|
|
171 -552.042965 0.220E-03 0.132151 0.174E-02 0.002634 0.297E-04 31619.7551
|
|
172 -552.042958 0.219E-03 0.132082 0.173E-02 0.002633 0.295E-04 31695.6170
|
|
173 -552.042948 0.217E-03 0.132023 0.173E-02 0.002632 0.294E-04 31788.4291
|
|
175 -552.042905 0.217E-03 0.131692 0.172E-02 0.002626 0.294E-04 31959.1632
|
|
176 -552.042915 0.216E-03 0.131780 0.172E-02 0.002627 0.292E-04 32038.7251
|
|
178 -552.042939 0.216E-03 0.131991 0.172E-02 0.002629 0.291E-04 32137.1395
|
|
181 -552.042884 0.215E-03 0.131573 0.171E-02 0.002622 0.290E-04 32285.3505
|
|
182 -552.042882 0.214E-03 0.131543 0.170E-02 0.002622 0.288E-04 32373.6239
|
|
186 -552.042866 0.210E-03 0.131380 0.167E-02 0.002620 0.283E-04 32496.3056
|
|
188 -552.042852 0.208E-03 0.131319 0.165E-02 0.002617 0.281E-04 32607.4229
|
|
189 -552.042851 0.207E-03 0.131325 0.164E-02 0.002617 0.279E-04 32642.6846
|
|
190 -552.042885 0.208E-03 0.131657 0.167E-02 0.002620 0.280E-04 32714.3086
|
|
191 -552.042883 0.207E-03 0.131645 0.166E-02 0.002620 0.279E-04 32852.7578
|
|
192 -552.042886 0.206E-03 0.131667 0.165E-02 0.002620 0.277E-04 32914.6513
|
|
193 -552.042887 0.205E-03 0.131701 0.164E-02 0.002620 0.276E-04 32987.0599
|
|
194 -552.042896 0.204E-03 0.131774 0.163E-02 0.002621 0.274E-04 33054.8947
|
|
197 -552.042924 0.202E-03 0.131921 0.161E-02 0.002626 0.272E-04 33218.7217
|
|
198 -552.042928 0.201E-03 0.131945 0.160E-02 0.002627 0.271E-04 33314.4252
|
|
199 -552.042932 0.200E-03 0.131941 0.160E-02 0.002628 0.269E-04 33341.3340
|
|
201 -552.042916 0.201E-03 0.131810 0.160E-02 0.002626 0.270E-04 33371.2127
|
|
202 -552.042904 0.200E-03 0.131682 0.160E-02 0.002625 0.269E-04 33395.2932
|
|
205 -552.042910 0.197E-03 0.131690 0.158E-02 0.002626 0.266E-04 33414.0936
|
|
206 -552.042898 0.197E-03 0.131584 0.157E-02 0.002625 0.265E-04 33576.8192
|
|
207 -552.042898 0.196E-03 0.131570 0.156E-02 0.002625 0.264E-04 33688.6381
|
|
208 -552.042896 0.195E-03 0.131592 0.156E-02 0.002624 0.263E-04 33706.0196
|
|
209 -552.042868 0.196E-03 0.131359 0.157E-02 0.002621 0.263E-04 33737.4117
|
|
213 -552.042823 0.195E-03 0.130995 0.156E-02 0.002615 0.261E-04 33746.6778
|
|
214 -552.042875 0.201E-03 0.131483 0.162E-02 0.002621 0.266E-04 33936.5231
|
|
215 -552.042868 0.200E-03 0.131415 0.162E-02 0.002620 0.265E-04 34010.3690
|
|
216 -552.042862 0.199E-03 0.131376 0.161E-02 0.002619 0.264E-04 34077.1279
|
|
218 -552.042861 0.198E-03 0.131352 0.160E-02 0.002619 0.262E-04 34115.5173
|
|
219 -552.042901 0.201E-03 0.131676 0.163E-02 0.002624 0.266E-04 34132.0170
|
|
220 -552.042914 0.200E-03 0.131794 0.162E-02 0.002625 0.265E-04 34294.9065
|
|
221 -552.042919 0.199E-03 0.131831 0.162E-02 0.002626 0.264E-04 34379.2980
|
|
222 -552.042896 0.200E-03 0.131663 0.162E-02 0.002623 0.264E-04 34429.9987
|
|
226 -552.042863 0.198E-03 0.131420 0.160E-02 0.002618 0.261E-04 34606.1854
|
|
227 -552.042859 0.197E-03 0.131391 0.159E-02 0.002617 0.260E-04 34665.0073
|
|
228 -552.042859 0.196E-03 0.131383 0.159E-02 0.002618 0.259E-04 34718.4628
|
|
229 -552.042857 0.195E-03 0.131342 0.158E-02 0.002618 0.258E-04 34769.9437
|
|
231 -552.042874 0.195E-03 0.131474 0.158E-02 0.002620 0.258E-04 34944.5481
|
|
232 -552.042873 0.194E-03 0.131467 0.157E-02 0.002620 0.256E-04 35030.2161
|
|
234 -552.042871 0.192E-03 0.131438 0.156E-02 0.002620 0.255E-04 35110.6786
|
|
239 -552.042857 0.190E-03 0.131258 0.153E-02 0.002619 0.252E-04 35141.3058
|
|
240 -552.042846 0.189E-03 0.131169 0.153E-02 0.002618 0.251E-04 35158.4514
|
|
241 -552.042844 0.188E-03 0.131130 0.152E-02 0.002618 0.250E-04 35302.6786
|
|
242 -552.042856 0.188E-03 0.131215 0.152E-02 0.002620 0.250E-04 35407.5337
|
|
244 -552.042840 0.187E-03 0.131100 0.151E-02 0.002617 0.248E-04 35452.7247
|
|
247 -552.042828 0.185E-03 0.131019 0.149E-02 0.002616 0.246E-04 35466.6203
|
|
248 -552.042827 0.184E-03 0.131002 0.149E-02 0.002615 0.245E-04 35686.3617
|
|
250 -552.042815 0.184E-03 0.130918 0.148E-02 0.002614 0.244E-04 35730.5510
|
|
251 -552.042819 0.183E-03 0.130936 0.148E-02 0.002615 0.243E-04 35794.3430
|
|
254 -552.042826 0.181E-03 0.131011 0.146E-02 0.002615 0.241E-04 35803.5682
|
|
255 -552.042825 0.181E-03 0.130999 0.146E-02 0.002615 0.240E-04 35984.7428
|
|
256 -552.042829 0.180E-03 0.131024 0.145E-02 0.002615 0.239E-04 36038.4171
|
|
257 -552.042829 0.179E-03 0.131018 0.145E-02 0.002616 0.238E-04 36097.2065
|
|
258 -552.042854 0.180E-03 0.131212 0.145E-02 0.002619 0.240E-04 36137.4751
|
|
260 -552.042860 0.179E-03 0.131273 0.145E-02 0.002619 0.238E-04 36326.3963
|
|
263 -552.042844 0.178E-03 0.131191 0.143E-02 0.002616 0.236E-04 36413.5073
|
|
264 -552.042843 0.177E-03 0.131188 0.143E-02 0.002616 0.235E-04 36478.2721
|
|
266 -552.042839 0.176E-03 0.131135 0.142E-02 0.002616 0.234E-04 36483.3065
|
|
267 -552.042827 0.175E-03 0.131049 0.141E-02 0.002614 0.234E-04 36666.7585
|
|
268 -552.042816 0.175E-03 0.130960 0.141E-02 0.002613 0.233E-04 36687.4155
|
|
269 -552.042831 0.175E-03 0.131072 0.141E-02 0.002615 0.233E-04 36791.4360
|
|
270 -552.042820 0.175E-03 0.130986 0.141E-02 0.002613 0.233E-04 36811.1324
|
|
271 -552.042819 0.174E-03 0.130947 0.140E-02 0.002614 0.232E-04 36815.8265
|
|
272 -552.042833 0.174E-03 0.131107 0.141E-02 0.002615 0.232E-04 36819.7406
|
|
273 -552.042843 0.174E-03 0.131188 0.141E-02 0.002616 0.232E-04 36825.3874
|
|
275 -552.042826 0.174E-03 0.131071 0.140E-02 0.002614 0.232E-04 37027.7481
|
|
276 -552.042834 0.173E-03 0.131130 0.140E-02 0.002615 0.231E-04 37051.3728
|
|
277 -552.042829 0.173E-03 0.131086 0.139E-02 0.002614 0.230E-04 37142.1342
|
|
278 -552.042829 0.172E-03 0.131098 0.139E-02 0.002614 0.229E-04 37171.1235
|
|
283 -552.042792 0.172E-03 0.130779 0.139E-02 0.002610 0.228E-04 37192.3235
|
|
284 -552.042788 0.171E-03 0.130741 0.138E-02 0.002609 0.227E-04 37363.0768
|
|
286 -552.042775 0.170E-03 0.130615 0.137E-02 0.002608 0.226E-04 37388.9626
|
|
287 -552.042772 0.170E-03 0.130593 0.137E-02 0.002608 0.225E-04 37437.6088
|
|
288 -552.042775 0.169E-03 0.130625 0.137E-02 0.002608 0.225E-04 37512.6486
|
|
289 -552.042775 0.168E-03 0.130638 0.136E-02 0.002608 0.224E-04 37530.3779
|
|
292 -552.042795 0.169E-03 0.130798 0.136E-02 0.002610 0.224E-04 37644.0044
|
|
293 -552.042808 0.169E-03 0.130931 0.137E-02 0.002612 0.224E-04 37729.6098
|
|
294 -552.042819 0.169E-03 0.131002 0.136E-02 0.002613 0.223E-04 37807.0018
|
|
295 -552.042825 0.168E-03 0.131054 0.136E-02 0.002614 0.223E-04 37817.5441
|
|
296 -552.042828 0.168E-03 0.131073 0.136E-02 0.002614 0.222E-04 37856.3613
|
|
297 -552.042840 0.167E-03 0.131156 0.135E-02 0.002616 0.222E-04 37892.1608
|
|
299 -552.042838 0.166E-03 0.131122 0.135E-02 0.002616 0.221E-04 38022.2928
|
|
300 -552.042829 0.166E-03 0.131040 0.134E-02 0.002615 0.220E-04 38041.8646
|
|
301 -552.042837 0.166E-03 0.131112 0.134E-02 0.002616 0.219E-04 38068.2303
|
|
302 -552.042830 0.165E-03 0.131047 0.134E-02 0.002616 0.219E-04 38122.0225
|
|
303 -552.042811 0.166E-03 0.130898 0.134E-02 0.002613 0.220E-04 38150.0486
|
|
304 -552.042816 0.165E-03 0.130936 0.134E-02 0.002614 0.219E-04 38167.8200
|
|
305 -552.042814 0.165E-03 0.130904 0.134E-02 0.002614 0.218E-04 38194.0756
|
|
306 -552.042810 0.164E-03 0.130869 0.133E-02 0.002613 0.218E-04 38252.9931
|
|
307 -552.042811 0.164E-03 0.130860 0.133E-02 0.002614 0.217E-04 38329.5982
|
|
308 -552.042811 0.163E-03 0.130874 0.132E-02 0.002614 0.216E-04 38430.8412
|
|
310 -552.042805 0.162E-03 0.130841 0.131E-02 0.002613 0.215E-04 38491.0811
|
|
311 -552.042813 0.162E-03 0.130936 0.131E-02 0.002613 0.215E-04 38531.0439
|
|
312 -552.042802 0.162E-03 0.130867 0.131E-02 0.002611 0.215E-04 38616.6981
|
|
314 -552.042831 0.162E-03 0.131129 0.132E-02 0.002615 0.215E-04 38664.5084
|
|
316 -552.042827 0.162E-03 0.131080 0.131E-02 0.002614 0.214E-04 38721.2094
|
|
317 -552.042823 0.161E-03 0.131052 0.131E-02 0.002614 0.213E-04 38829.6220
|
|
318 -552.042822 0.161E-03 0.131019 0.131E-02 0.002614 0.213E-04 38846.9170
|
|
319 -552.042826 0.160E-03 0.131066 0.130E-02 0.002614 0.212E-04 38864.8604
|
|
320 -552.042827 0.160E-03 0.131065 0.130E-02 0.002615 0.211E-04 38976.7859
|
|
322 -552.042839 0.159E-03 0.131190 0.129E-02 0.002616 0.210E-04 39031.4001
|
|
324 -552.042815 0.159E-03 0.130985 0.129E-02 0.002613 0.210E-04 39055.4123
|
|
325 -552.042809 0.159E-03 0.130949 0.129E-02 0.002612 0.210E-04 39109.1303
|
|
326 -552.042807 0.158E-03 0.130911 0.129E-02 0.002612 0.209E-04 39151.2543
|
|
328 -552.042819 0.158E-03 0.131038 0.128E-02 0.002613 0.208E-04 39209.1596
|
|
330 -552.042822 0.157E-03 0.131056 0.128E-02 0.002614 0.207E-04 39335.8766
|
|
331 -552.042817 0.157E-03 0.130993 0.128E-02 0.002614 0.207E-04 39394.6958
|
|
334 -552.042814 0.157E-03 0.130948 0.128E-02 0.002613 0.207E-04 39444.6799
|
|
336 -552.042803 0.156E-03 0.130859 0.127E-02 0.002612 0.206E-04 39493.1039
|
|
337 -552.042809 0.156E-03 0.130897 0.127E-02 0.002613 0.206E-04 39506.2494
|
|
339 -552.042800 0.155E-03 0.130807 0.126E-02 0.002612 0.205E-04 39524.4837
|
|
340 -552.042787 0.155E-03 0.130705 0.126E-02 0.002610 0.205E-04 39546.6004
|
|
343 -552.042789 0.154E-03 0.130719 0.125E-02 0.002611 0.204E-04 39698.1543
|
|
344 -552.042785 0.154E-03 0.130698 0.125E-02 0.002610 0.203E-04 39707.6999
|
|
346 -552.042786 0.153E-03 0.130684 0.124E-02 0.002610 0.202E-04 39787.1872
|
|
347 -552.042772 0.153E-03 0.130575 0.125E-02 0.002608 0.202E-04 39831.9616
|
|
348 -552.042762 0.153E-03 0.130505 0.124E-02 0.002607 0.202E-04 39867.0610
|
|
349 -552.042767 0.153E-03 0.130547 0.124E-02 0.002608 0.202E-04 39886.5567
|
|
352 -552.042765 0.152E-03 0.130509 0.123E-02 0.002608 0.200E-04 40057.7084
|
|
354 -552.042776 0.151E-03 0.130594 0.123E-02 0.002609 0.199E-04 40075.1525
|
|
357 -552.042771 0.150E-03 0.130534 0.122E-02 0.002609 0.198E-04 40184.0546
|
|
358 -552.042777 0.149E-03 0.130585 0.121E-02 0.002610 0.197E-04 40196.1318
|
|
359 -552.042784 0.149E-03 0.130657 0.121E-02 0.002610 0.197E-04 40221.2325
|
|
360 -552.042792 0.149E-03 0.130704 0.121E-02 0.002611 0.197E-04 40392.1164
|
|
367 -552.042811 0.149E-03 0.130843 0.121E-02 0.002614 0.196E-04 40401.5936
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.613596168321337E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 48.587757 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83880.062848 s ] [ CPU TIME: 5207047.814368 s ] <<<<< ..
|
|
|
|
* Number of generators 83885663
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 48.587776 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83881.875752 s ] [ CPU TIME: 5207049.626971 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885663
|
|
* pt2_n_tasks_max 950
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9750805067893723
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -552.02477366
|
|
# PT2 -0.01803283 0.00014828
|
|
# rPT2 -0.01798582 0.00014789
|
|
#
|
|
# E+PT2 -552.04280649 0.00014828
|
|
# E+rPT2 -552.04275948 0.00014789
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.596138543096427E-003
|
|
E = -552.024773659069
|
|
Variance = 0.130811227137403 +/- 1.204712658747057E-003
|
|
PT norm = 5.112334269510687E-002 +/- 1.913685197940948E-004
|
|
PT2 = -1.803282712929792E-002 +/- 1.482798151208091E-004
|
|
rPT2 = -1.798581946047191E-002 +/- 1.478932818061600E-004
|
|
E+PT2 = -552.042806486198 +/- 1.482798151208091E-004
|
|
E+rPT2 = -552.042759478529 +/- 1.478932818061600E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.713017 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83918.931951 s ] [ CPU TIME: 5211005.321057 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 = 202.700650649077
|
|
Ven = -1710.65819800543
|
|
Vee = 403.871650901096
|
|
Vecp = 0.000000000000000E+000
|
|
T = 552.061122796184
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.713280 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84322.993997 s ] [ CPU TIME: 5262656.804948 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.713310 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84323.020001 s ] [ CPU TIME: 5262660.102222 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 51.713314 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84323.059269 s ] [ CPU TIME: 5262665.083025 s ] <<<<< ..
|
|
|
|
Wall time: 23:25:32
|
|
|