678 lines
36 KiB
Plaintext
678 lines
36 KiB
Plaintext
Date: 27/11/2020 11:25:47
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : benzene.restart
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Task server running : tcp://172.28.1.118:41279
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* mo_num 114
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035778 s ] [ CPU TIME: 1.959941 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037969 s ] [ CPU TIME: 2.072153 s ] <<<<< ..
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* N_int 2
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MO map initialized: 21487290
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061343 s ] [ CPU TIME: 3.284329 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.094223 s ] [ CPU TIME: 5.046322 s ] <<<<< ..
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AO map initialized : 26357430
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117669 s ] [ CPU TIME: 6.381231 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121540 s ] [ CPU TIME: 6.617449 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126479 s ] [ CPU TIME: 6.898765 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130820 s ] [ CPU TIME: 7.144232 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135289 s ] [ CPU TIME: 7.424780 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.136367 s ] [ CPU TIME: 7.494190 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.245315 s ] [ CPU TIME: 12.825053 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021854 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.248393 s ] [ CPU TIME: 12.852167 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021885 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254737 s ] [ CPU TIME: 13.242542 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.257929 s ] [ CPU TIME: 13.450553 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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Sorting the map
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AO integrals provided:
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Size of AO map : 160.661808013916 MB
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Number of AO integrals : 13722502
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cpu time : 523.935912000000 s
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wall time : 8.42775106430054 s ( x 62.1679387540719 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.177414 GB ] [ VIRT MEM : 5.305397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.603319 s ] [ CPU TIME: 531.855540 s ] <<<<< ..
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Buffers : 51.06487 MB / core
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8.333333 % in 5.93230700492859 s 290.131484985352 MB
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Molecular integrals provided:
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Size of MO map 285.356323242188 MB
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Number of MO integrals: 14799155
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cpu time : 501.047383000000 s
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wall time : 8.81102108955383 s ( x 56.8659838522043 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.378232 s ] [ CPU TIME: 1032.670565 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.417928 s ] [ CPU TIME: 1035.364243 s ] <<<<< ..
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* Number of determinants 41942967
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* Dimension of the psi arrays 41942967
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Read psi_coef 41942967 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 86.330834 s ] [ CPU TIME: 1826.758995 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 86.331474 s ] [ CPU TIME: 1826.759467 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 4.236927 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 356.367027 s ] [ CPU TIME: 4840.390496 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 356.481796 s ] [ CPU TIME: 4846.229993 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 356.482635 s ] [ CPU TIME: 4846.287746 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.483292 GB ] [ VIRT MEM : 10.685417 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 360.984818 s ] [ CPU TIME: 5034.226509 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 361.080535 s ] [ CPU TIME: 5040.979605 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 361.089481 s ] [ CPU TIME: 5041.613655 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 361.131487 s ] [ CPU TIME: 5044.589642 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 361.134039 s ] [ CPU TIME: 5044.770540 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 361.147943 s ] [ CPU TIME: 5045.755677 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3576006
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* Number of unique alpha determinants 3614469
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.750416 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 392.302540 s ] [ CPU TIME: 5627.098501 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.750652 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 392.324503 s ] [ CPU TIME: 5628.655405 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 392.449875 s ] [ CPU TIME: 5636.723846 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 392.450730 s ] [ CPU TIME: 5636.784142 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 392.461461 s ] [ CPU TIME: 5637.537475 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 392.476138 s ] [ CPU TIME: 5638.561971 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18146.716562 s ] [ CPU TIME: 1205737.667761 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18146.744969 s ] [ CPU TIME: 1205737.668826 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18146.817247 s ] [ CPU TIME: 1205737.670345 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18146.817524 s ] [ CPU TIME: 1205737.670563 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798185608473
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18146.878238 s ] [ CPU TIME: 1205737.672090 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18149.292224 s ] [ CPU TIME: 1205778.909959 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18149.328860 s ] [ CPU TIME: 1205778.910698 s ] <<<<< ..
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* Target maximum memory (GB) 170
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18149.370681 s ] [ CPU TIME: 1205778.912150 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 18.920631 GB ] [ VIRT MEM : 30.088200 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18150.325070 s ] [ CPU TIME: 1205779.853548 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18151.593547 s ] [ CPU TIME: 1205870.894454 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18151.623326 s ] [ CPU TIME: 1205873.004400 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18151.645204 s ] [ CPU TIME: 1205874.554355 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18151.645576 s ] [ CPU TIME: 1205874.581364 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 41942967
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* Number of threads for diagonalization 72
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* Memory(Gb) 66.30273018032312
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -231.4374386521 0.006565 0.338E-10
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2 -231.4374386523 0.006565 0.121E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.858036 GB ] [ VIRT MEM : 78.557899 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53592.005389 s ] [ CPU TIME: 3599496.559910 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.920677 GB ] [ VIRT MEM : 30.120380 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53594.219560 s ] [ CPU TIME: 3599503.505670 s ] <<<<< ..
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* Energy of state 1 -231.4374386522564
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* S^2 of state 1 0.6564858179610653E-02
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* Saved determinants 41942967
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54059.212208 s ] [ CPU TIME: 3603657.710186 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54059.264825 s ] [ CPU TIME: 3603657.710900 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54078.950267 s ] [ CPU TIME: 3604088.843516 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54078.974203 s ] [ CPU TIME: 3604090.534110 s ] <<<<< ..
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* Number of generators 41928531
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.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54079.065454 s ] [ CPU TIME: 3604097.088087 s ] <<<<< ..
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* Number of selectors 41928531
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* Number of comb teeth 100
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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 -231.4374386522564
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.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54107.892962 s ] [ CPU TIME: 3605335.545224 s ] <<<<< ..
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* Number of generators 41928531
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.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54107.980296 s ] [ CPU TIME: 3605335.632338 s ] <<<<< ..
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* Number of selectors 41928531
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 42670581
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* Number of fragmented tasks 12385
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* Number of threads for PT2 72
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* Memory (Gb) 45.22153195876628
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 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
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
|
|
109 110 111 112 113 114
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.810612 GB ] [ VIRT MEM : 58.700779 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 54249.476026 s ] [ CPU TIME: 3606861.972906 s ] <<<<< ..
|
|
|
|
3 -231.5172565633 0.406E-03 0.6115476823 0.0107034870 5005.4436
|
|
4 -231.5173125110 0.279E-03 0.6121703179 0.0106941931 6097.7633
|
|
5 -231.5178089165 0.673E-03 0.6175964915 0.0107388876 7057.2226
|
|
6 -231.5179183736 0.540E-03 0.6171355474 0.0107750328 8135.2676
|
|
7 -231.5183272570 0.633E-03 0.6216775461 0.0108124793 8840.8934
|
|
8 -231.5186645590 0.645E-03 0.6256875096 0.0108410946 9746.6453
|
|
9 -231.5180980548 0.714E-03 0.6209811994 0.0107635018 10579.6840
|
|
10 -231.5182542854 0.647E-03 0.6227075773 0.0107759275 10695.0867
|
|
11 -231.5185249536 0.639E-03 0.6250424612 0.0108121170 10974.3735
|
|
12 -231.5186538264 0.597E-03 0.6260635520 0.0108307902 11684.6959
|
|
13 -231.5184531051 0.585E-03 0.6242188563 0.0108095717 11850.6248
|
|
14 -231.5188806953 0.695E-03 0.6279654832 0.0108611093 12482.3416
|
|
15 -231.5192337110 0.743E-03 0.6315374711 0.0108995590 12997.6909
|
|
16 -231.5190906542 0.709E-03 0.6305455227 0.0108771190 13167.4299
|
|
17 -231.5192265575 0.680E-03 0.6312791520 0.0108998495 13307.4379
|
|
18 -231.5192585727 0.637E-03 0.6314724412 0.0109036828 13696.6693
|
|
19 -231.5191922454 0.606E-03 0.6310841288 0.0108955440 14412.5987
|
|
20 -231.5189849418 0.607E-03 0.6293307072 0.0108698542 15194.3835
|
|
21 -231.5189656611 0.577E-03 0.6291701641 0.0108671926 15433.1758
|
|
22 -231.5187651849 0.587E-03 0.6273902136 0.0108442592 15589.5383
|
|
23 -231.5184088494 0.656E-03 0.6241329234 0.0108054213 15730.1198
|
|
24 -231.5185107858 0.636E-03 0.6247379283 0.0108217380 16077.5317
|
|
25 -231.5183738336 0.625E-03 0.6232620815 0.0108095436 16274.2678
|
|
26 -231.5183255497 0.602E-03 0.6225863697 0.0108089905 16400.1262
|
|
27 -231.5182814936 0.581E-03 0.6216514189 0.0108120606 17063.7253
|
|
28 -231.5183899183 0.570E-03 0.6227112888 0.0108228327 17705.7226
|
|
29 -231.5184604228 0.543E-03 0.6231502901 0.0108331832 18231.0558
|
|
30 -231.5185024661 0.526E-03 0.6238735457 0.0108325495 18820.2387
|
|
31 -231.5185211771 0.509E-03 0.6239913315 0.0108356990 18981.6667
|
|
32 -231.5184452650 0.499E-03 0.6230284914 0.0108307467 19500.0312
|
|
33 -231.5184588478 0.491E-03 0.6231925849 0.0108305694 19729.7632
|
|
34 -231.5184340372 0.477E-03 0.6231097363 0.0108252899 20320.1937
|
|
35 -231.5185405538 0.471E-03 0.6240191868 0.0108366303 20565.5767
|
|
36 -231.5186242732 0.465E-03 0.6247002293 0.0108473167 20813.4728
|
|
37 -231.5185419411 0.460E-03 0.6237964984 0.0108400153 20956.9720
|
|
38 -231.5185542154 0.447E-03 0.6239473171 0.0108410937 21426.8087
|
|
40 -231.5183890602 0.433E-03 0.6225340487 0.0108200859 21657.9568
|
|
41 -231.5182987212 0.432E-03 0.6217353584 0.0108093625 21928.6114
|
|
42 -231.5182630463 0.423E-03 0.6213980755 0.0108050649 22427.9145
|
|
43 -231.5182931149 0.414E-03 0.6217572230 0.0108066900 22971.9819
|
|
44 -231.5182946053 0.404E-03 0.6218388389 0.0108058164 23470.8837
|
|
46 -231.5182905733 0.382E-03 0.6219866344 0.0108037041 23807.2278
|
|
47 -231.5183185643 0.375E-03 0.6220848999 0.0108091430 23819.0108
|
|
48 -231.5182616997 0.372E-03 0.6215956116 0.0108015637 23993.7917
|
|
49 -231.5182922828 0.350E-03 0.6217844672 0.0108063361 24258.7347
|
|
50 -231.5183187436 0.339E-03 0.6219426878 0.0108103241 24479.6747
|
|
51 -231.5183309605 0.332E-03 0.6219655871 0.0108130313 24684.3085
|
|
52 -231.5182489559 0.336E-03 0.6212924448 0.0108025741 24848.0015
|
|
53 -231.5182016052 0.327E-03 0.6210083686 0.0107947585 25235.6067
|
|
54 -231.5181703763 0.323E-03 0.6207904070 0.0107901772 25346.6637
|
|
55 -231.5181645579 0.317E-03 0.6206610632 0.0107905363 25451.9388
|
|
56 -231.5181151751 0.323E-03 0.6202037400 0.0107847003 25955.3532
|
|
59 -231.5181248027 0.319E-03 0.6201335377 0.0107882128 26099.3098
|
|
61 -231.5181420309 0.326E-03 0.6204549703 0.0107884238 26163.5693
|
|
62 -231.5181640333 0.322E-03 0.6205513162 0.0107920998 26705.9317
|
|
64 -231.5181944231 0.312E-03 0.6207424059 0.0107959940 26888.4603
|
|
65 -231.5182257573 0.309E-03 0.6210618116 0.0107994824 27041.7797
|
|
67 -231.5181974540 0.302E-03 0.6207734103 0.0107966731 27184.1387
|
|
69 -231.5183106180 0.286E-03 0.6219344779 0.0108078485 27238.6191
|
|
70 -231.5183288163 0.283E-03 0.6220387170 0.0108104884 27727.7316
|
|
72 -231.5183474119 0.279E-03 0.6220991772 0.0108138624 27898.1658
|
|
73 -231.5183549758 0.275E-03 0.6222311861 0.0108136989 27984.3137
|
|
75 -231.5184099377 0.266E-03 0.6225685694 0.0108224091 28104.4647
|
|
76 -231.5183938159 0.263E-03 0.6224469539 0.0108204995 28242.3227
|
|
77 -231.5184006283 0.260E-03 0.6224376863 0.0108221118 28368.3497
|
|
78 -231.5184152833 0.257E-03 0.6225628048 0.0108238354 28567.6271
|
|
79 -231.5183910851 0.255E-03 0.6223297936 0.0108213505 28596.1693
|
|
80 -231.5183692275 0.253E-03 0.6221646315 0.0108183782 28813.7081
|
|
81 -231.5183588498 0.250E-03 0.6221015184 0.0108172798 28890.1310
|
|
82 -231.5183430420 0.245E-03 0.6219027699 0.0108162692 29084.1520
|
|
83 -231.5183495119 0.242E-03 0.6219557702 0.0108172805 29102.9870
|
|
84 -231.5183955394 0.243E-03 0.6223359330 0.0108230809 29255.4038
|
|
85 -231.5184454092 0.245E-03 0.6228492894 0.0108280778 29381.0338
|
|
86 -231.5184382408 0.243E-03 0.6227236555 0.0108279405 29577.6674
|
|
87 -231.5184868403 0.239E-03 0.6230851496 0.0108349387 29746.2792
|
|
89 -231.5184622817 0.235E-03 0.6227676309 0.0108335453 29957.0640
|
|
91 -231.5184382238 0.230E-03 0.6225699651 0.0108299948 30157.9987
|
|
92 -231.5184663701 0.229E-03 0.6228863084 0.0108321807 30311.6014
|
|
93 -231.5184684912 0.227E-03 0.6228915968 0.0108324364 30502.7642
|
|
94 -231.5185156611 0.220E-03 0.6233490969 0.0108375755 30600.2981
|
|
96 -231.5185329704 0.218E-03 0.6234298972 0.0108409547 30721.6019
|
|
97 -231.5185427951 0.216E-03 0.6235543209 0.0108415556 30850.6413
|
|
98 -231.5185642185 0.214E-03 0.6237372548 0.0108439078 30982.3738
|
|
100 -231.5185221882 0.212E-03 0.6233068185 0.0108396661 31116.4947
|
|
103 -231.5184366301 0.198E-03 0.6228782110 0.0108257937 31247.8655
|
|
104 -231.5184268673 0.197E-03 0.6228195147 0.0108243613 31560.4625
|
|
105 -231.5184254755 0.195E-03 0.6228179062 0.0108239227 31723.2796
|
|
107 -231.5184448044 0.203E-03 0.6230998222 0.0108250510 31737.7359
|
|
108 -231.5184089431 0.201E-03 0.6226681098 0.0108228053 31782.0581
|
|
109 -231.5183953169 0.200E-03 0.6225183532 0.0108215423 31889.5107
|
|
110 -231.5184182817 0.199E-03 0.6227655861 0.0108234708 31948.9668
|
|
111 -231.5184024454 0.198E-03 0.6226128301 0.0108219546 32109.9028
|
|
112 -231.5183912052 0.197E-03 0.6225047459 0.0108206424 32241.2897
|
|
113 -231.5183827476 0.195E-03 0.6223747982 0.0108206787 32372.7198
|
|
114 -231.5184248450 0.198E-03 0.6227588515 0.0108253898 32529.1974
|
|
115 -231.5184326300 0.196E-03 0.6228170863 0.0108263965 32599.5502
|
|
117 -231.5184146267 0.194E-03 0.6226966455 0.0108243201 32609.4941
|
|
118 -231.5184176158 0.192E-03 0.6227533005 0.0108241841 32775.9756
|
|
119 -231.5184155080 0.191E-03 0.6227641548 0.0108235087 32788.1162
|
|
120 -231.5183893703 0.191E-03 0.6225134061 0.0108206039 33001.3665
|
|
122 -231.5183576141 0.191E-03 0.6222119678 0.0108172129 33180.5449
|
|
123 -231.5183684061 0.189E-03 0.6222853308 0.0108187514 33353.8949
|
|
124 -231.5183878621 0.189E-03 0.6224161512 0.0108219871 33585.6188
|
|
125 -231.5183875140 0.187E-03 0.6224241054 0.0108215661 33765.1729
|
|
126 -231.5183678709 0.188E-03 0.6222046183 0.0108203724 33966.7303
|
|
127 -231.5183951768 0.189E-03 0.6224770324 0.0108229592 33974.4757
|
|
128 -231.5183851514 0.187E-03 0.6224005458 0.0108215675 34153.9509
|
|
129 -231.5183748463 0.186E-03 0.6222740532 0.0108207351 34205.4480
|
|
131 -231.5183578974 0.186E-03 0.6220670381 0.0108194637 34369.8197
|
|
132 -231.5183677920 0.185E-03 0.6221234806 0.0108209828 34456.5816
|
|
134 -231.5184543036 0.183E-03 0.6229477133 0.0108303094 34580.6429
|
|
135 -231.5184741220 0.183E-03 0.6231854354 0.0108318978 34684.7398
|
|
136 -231.5184743378 0.182E-03 0.6231511942 0.0108323051 34775.2469
|
|
137 -231.5184819714 0.180E-03 0.6232374097 0.0108330298 34991.0097
|
|
138 -231.5184575435 0.181E-03 0.6230083783 0.0108303731 35141.8959
|
|
139 -231.5184594776 0.180E-03 0.6230175567 0.0108305057 35171.4735
|
|
140 -231.5184646279 0.178E-03 0.6230355957 0.0108314358 35174.2193
|
|
141 -231.5184873898 0.178E-03 0.6232387558 0.0108340214 35315.6600
|
|
142 -231.5184891239 0.178E-03 0.6232111080 0.0108347965 35402.7188
|
|
143 -231.5184983623 0.177E-03 0.6233069151 0.0108357758 35573.6762
|
|
144 -231.5184790824 0.177E-03 0.6231184580 0.0108337759 35654.7996
|
|
145 -231.5184826799 0.175E-03 0.6231855809 0.0108338752 35713.7589
|
|
146 -231.5184929096 0.174E-03 0.6232621685 0.0108351940 35830.5401
|
|
147 -231.5184851759 0.173E-03 0.6232110851 0.0108340326 35981.8069
|
|
148 -231.5184908267 0.172E-03 0.6232600154 0.0108347642 36093.5259
|
|
149 -231.5184954204 0.171E-03 0.6233413609 0.0108347022 36221.2486
|
|
151 -231.5184370305 0.169E-03 0.6228470091 0.0108275007 36410.2378
|
|
152 -231.5184398243 0.168E-03 0.6228690452 0.0108279759 36539.2852
|
|
153 -231.5184331488 0.167E-03 0.6227904341 0.0108274104 36700.5587
|
|
154 -231.5184291564 0.166E-03 0.6227342631 0.0108272821 36869.0280
|
|
155 -231.5184276270 0.165E-03 0.6227415259 0.0108268896 36999.8127
|
|
156 -231.5184257920 0.164E-03 0.6227443681 0.0108263669 37084.5561
|
|
157 -231.5184196757 0.163E-03 0.6226681687 0.0108259275 37198.5490
|
|
158 -231.5184104578 0.162E-03 0.6225750030 0.0108248759 37344.1130
|
|
159 -231.5184074200 0.161E-03 0.6225330314 0.0108247114 37434.2842
|
|
160 -231.5184153390 0.160E-03 0.6225823438 0.0108258353 37544.6073
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 91810.215447 s ] [ CPU TIME: 6211779.300126 s ] <<<<< ..
|
|
|
|
* Number of generators 41928531
|
|
|
|
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 91810.308797 s ] [ CPU TIME: 6211779.393191 s ] <<<<< ..
|
|
|
|
* Number of selectors 41928531
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8992724968165425
|
|
|
|
Summary at N_det = 41942967
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -231.43743865
|
|
# PT2 -0.08097611 0.00015933
|
|
# rPT2 -0.08010884 0.00015762
|
|
#
|
|
# E+PT2 -231.51841476 0.00015933
|
|
# E+rPT2 -231.51754749 0.00015762
|
|
# ============ =============================
|
|
|
|
N_det = 41942967
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.564858179610653E-003
|
|
E = -231.437438652256
|
|
Variance = 0.622542156628514
|
|
PT norm = 0.104049000201236
|
|
PT2 = -8.097610907630559E-002
|
|
rPT2 = -8.010883524930425E-002
|
|
E+PT2 = -231.518414761333 +/- 1.593284180235083E-004
|
|
E+rPT2 = -231.517547487506 +/- 1.576219719071716E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.229542 GB ] [ VIRT MEM : 33.702663 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 91832.802044 s ] [ CPU TIME: 6212964.307097 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 = 203.879818560847
|
|
Ven = -945.246929179831
|
|
Vee = 278.708279820737
|
|
Vecp = 0.000000000000000E+000
|
|
T = 231.221392145991
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.225338 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 92315.772369 s ] [ CPU TIME: 6247473.295251 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.225376 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 92315.798540 s ] [ CPU TIME: 6247475.141347 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.225388 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 92315.820964 s ] [ CPU TIME: 6247476.727456 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.225391 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 92316.089187 s ] [ CPU TIME: 6247491.537811 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 5326600
|
|
* Number of unique alpha determinants 5444874
|
|
|
|
.. >>>>> [ RES MEM : 47.843937 GB ] [ VIRT MEM : 58.459358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 165440.298964 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83885883
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 121.0848652534187
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -231.4374386523 0.006565 0.112E-02
|
|
2 -231.4466526238 0.008315 0.186E-03
|
|
3 -231.4469969778 0.008667 0.263E-04
|
|
4 -231.4470482432 0.008808 0.169E-05
|
|
5 -231.4470559556 0.008832 0.289E-06
|
|
6 -231.4470576606 0.008835 0.831E-07
|
|
7 -231.4470581064 0.008837 0.206E-07
|
|
8 -231.4470582219 0.008838 0.523E-08
|
|
9 -231.4470582507 0.008838 0.139E-08
|
|
10 -231.4470582579 0.008837 0.347E-09
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 126.239162 GB ] [ VIRT MEM : 148.105267 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 897366.270916 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 46.864380 GB ] [ VIRT MEM : 57.480247 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 897373.991738 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Energy of state 1 -231.4470582578609
|
|
* S^2 of state 1 0.8837348627339337E-02
|
|
* Saved determinants 83885883
|
|
Wall time: 249:31:34
|
|
|