975 lines
64 KiB
Plaintext
975 lines
64 KiB
Plaintext
Master : irene4074
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Slaves : irene6223,irene6028,irene4485,irene6065,irene4459,irene6225,irene4076,irene6272,irene6271
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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 cyclopentadiene_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: 24/06/2021 22:34:14
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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 : cyclopentadiene_opt
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Task server running : tcp://10.131.0.75:41279
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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: 0.000291 s ] [ CPU TIME: 0.044173 s ] <<<<< ..
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* mo_num 100
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MO map initialized: 12753775
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047621 s ] [ CPU TIME: 0.249755 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051430 s ] [ CPU TIME: 0.729243 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 : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063596 s ] [ CPU TIME: 2.272726 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072818 s ] [ CPU TIME: 3.446544 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076668 s ] [ CPU TIME: 3.932061 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077328 s ] [ CPU TIME: 4.017254 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080640 s ] [ CPU TIME: 4.419414 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081354 s ] [ CPU TIME: 4.512323 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091340 s ] [ CPU TIME: 5.732655 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105899 s ] [ CPU TIME: 7.520530 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114721 s ] [ CPU TIME: 8.638194 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119171 s ] [ CPU TIME: 9.195764 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022026 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327125 s ] [ CPU TIME: 30.955556 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329694 s ] [ CPU TIME: 31.286285 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.332776 s ] [ CPU TIME: 31.678423 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022305 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.335853 s ] [ CPU TIME: 32.070584 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.338879 s ] [ CPU TIME: 32.455520 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 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0783 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 126.203941345215 MB
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Number of AO integrals : 10511221
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cpu time : 298.660055000000 s
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wall time : 2.81918406486511 s ( x 105.938473022083 )
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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 : 0.177269 GB ] [ VIRT MEM : 9.006237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.922905 s ] [ CPU TIME: 302.149197 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.28730 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.014902 s ] [ CPU TIME: 309.359294 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.029451 s ] [ CPU TIME: 311.210481 s ] <<<<< ..
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44.76191 % in 3.28808212280273 s 148.528858184814 MB
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Molecular integrals provided:
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Size of MO map 148.528858184814 MB
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Number of MO integrals: 12753775
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cpu time : 406.810868000000 s
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wall time : 4.16788506507874 s ( x 97.6060667815740 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.092395 s ] [ CPU TIME: 713.034683 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.149936 s ] [ CPU TIME: 720.343101 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 : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.177444 s ] [ CPU TIME: 723.838079 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.178138 s ] [ CPU TIME: 723.926803 s ] <<<<< ..
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* Dimension of the psi arrays 83886080
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 5.500824 GB ] [ VIRT MEM : 14.335049 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 345.065276 s ] [ CPU TIME: 3921.660530 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 : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.113691 s ] [ CPU TIME: 4769.770386 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.114694 s ] [ CPU TIME: 4769.770773 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.115296 s ] [ CPU TIME: 4769.771023 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 3058283
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* Number of unique beta determinants 3057448
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.381706 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 529.076765 s ] [ CPU TIME: 9216.737450 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 529.086224 s ] [ CPU TIME: 9217.678071 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 529.088138 s ] [ CPU TIME: 9217.868208 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 529.279165 s ] [ CPU TIME: 9242.093260 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 529.279910 s ] [ CPU TIME: 9242.190622 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.394047 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 529.369285 s ] [ CPU TIME: 9253.628338 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 : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4830.779837 s ] [ CPU TIME: 14395.985243 s ] <<<<< ..
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.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4830.780009 s ] [ CPU TIME: 14395.985381 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900159770432
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4830.878224 s ] [ CPU TIME: 14395.985929 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 24.420429 GB ] [ VIRT MEM : 34.400768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4834.776933 s ] [ CPU TIME: 14424.863634 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.420921 GB ] [ VIRT MEM : 34.400902 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4835.854978 s ] [ CPU TIME: 14491.100284 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.363412 s ] [ CPU TIME: 14636.039351 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.371846 s ] [ CPU TIME: 14636.039750 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.400140 s ] [ CPU TIME: 14636.040106 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.422426 s ] [ CPU TIME: 14636.040411 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.431945 s ] [ CPU TIME: 14636.040717 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.444015 s ] [ CPU TIME: 14636.041040 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.455787 s ] [ CPU TIME: 14636.041387 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.467513 s ] [ CPU TIME: 14636.041864 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.755182 s ] [ CPU TIME: 14662.072734 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.781125 s ] [ CPU TIME: 14662.073492 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4852.794990 s ] [ CPU TIME: 14662.074049 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 29.421726 GB ] [ VIRT MEM : 39.364780 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4853.499990 s ] [ CPU TIME: 14662.762936 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4854.329743 s ] [ CPU TIME: 14768.860441 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4854.346574 s ] [ CPU TIME: 14771.003332 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4854.430274 s ] [ CPU TIME: 14781.635515 s ] <<<<< ..
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.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4854.430535 s ] [ CPU TIME: 14781.670274 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) 133.5528692752123
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -193.5232463047 0.001359 0.241E-06
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1 -193.5232470633 0.001357 0.904E-07
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2 -193.5232474272 0.001356 0.358E-07
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3 -193.5232475929 0.001357 0.102E-07
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4 -193.5232476286 0.001358 0.218E-08
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5 -193.5232476358 0.001358 0.486E-09
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6 -193.5232476378 0.001358 0.144E-09
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7 -193.5232476384 0.001358 0.419E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 106.378727 GB ] [ VIRT MEM : 144.249374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 34349.291939 s ] [ CPU TIME: 61377.085843 s ] <<<<< ..
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.. >>>>> [ RES MEM : 29.503639 GB ] [ VIRT MEM : 41.121914 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 34355.025301 s ] [ CPU TIME: 61382.795237 s ] <<<<< ..
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|
|
* Energy of state 1 -193.5232476384178
|
|
* S^2 of state 1 0.1358019206649925E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 26.369930 GB ] [ VIRT MEM : 37.995930 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34977.247202 s ] [ CPU TIME: 65051.155658 s ] <<<<< ..
|
|
|
|
* Number of generators 83885711
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.763950 GB ] [ VIRT MEM : 41.330391 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34980.457189 s ] [ CPU TIME: 65054.150168 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34981.265655 s ] [ CPU TIME: 65157.531047 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34981.276046 s ] [ CPU TIME: 65158.830741 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.402081 GB ] [ VIRT MEM : 41.957474 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35033.081601 s ] [ CPU TIME: 65743.288520 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885711
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 41.668121 GB ] [ VIRT MEM : 53.208965 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35039.001631 s ] [ CPU TIME: 65776.686180 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -193.5232476384178
|
|
|
|
.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35093.437784 s ] [ CPU TIME: 70535.648958 s ] <<<<< ..
|
|
|
|
* Number of generators 83885711
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35095.763780 s ] [ CPU TIME: 70537.974396 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885711
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 84376592
|
|
* Number of fragmented tasks 11335
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 50.75175220135600
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 95
|
|
Active MOs:
|
|
6 7 8 9 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 95
|
|
96 97 98 99 100
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 77.913891 GB ] [ VIRT MEM : 110.024895 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35304.494747 s ] [ CPU TIME: 74841.809489 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 103.714428 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35317.983353 s ] [ CPU TIME: 76381.167912 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 103.719212 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35317.985531 s ] [ CPU TIME: 76381.451506 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 103.725506 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35317.987435 s ] [ CPU TIME: 76381.695054 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 103.731548 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35317.989240 s ] [ CPU TIME: 76381.927469 s ] <<<<< ..
|
|
|
|
3 -193.539978 0.273E-02 0.125694 0.212E-01 0.002331 0.363E-03 6239.5106
|
|
4 -193.539770 0.185E-02 0.125313 0.142E-01 0.002290 0.248E-03 7452.6318
|
|
5 -193.538805 0.174E-02 0.117370 0.137E-01 0.002169 0.227E-03 8530.8693
|
|
6 -193.539466 0.156E-02 0.123517 0.128E-01 0.002244 0.199E-03 9605.4454
|
|
7 -193.539653 0.132E-02 0.125192 0.109E-01 0.002267 0.169E-03 10245.4249
|
|
8 -193.540208 0.128E-02 0.129370 0.103E-01 0.002342 0.164E-03 11165.2630
|
|
9 -193.540148 0.112E-02 0.129252 0.904E-02 0.002327 0.145E-03 12054.6304
|
|
10 -193.540515 0.107E-02 0.132593 0.877E-02 0.002366 0.135E-03 12187.5510
|
|
11 -193.540200 0.102E-02 0.129934 0.836E-02 0.002327 0.129E-03 12282.3639
|
|
12 -193.540188 0.925E-03 0.129757 0.761E-02 0.002326 0.117E-03 12721.9353
|
|
13 -193.540155 0.850E-03 0.129152 0.701E-02 0.002328 0.108E-03 12918.0043
|
|
14 -193.540565 0.890E-03 0.132591 0.737E-02 0.002379 0.112E-03 13571.9116
|
|
15 -193.540433 0.838E-03 0.131473 0.695E-02 0.002362 0.106E-03 13906.4677
|
|
16 -193.540251 0.805E-03 0.130161 0.663E-02 0.002336 0.102E-03 13928.7992
|
|
17 -193.540135 0.764E-03 0.128696 0.640E-02 0.002332 0.958E-04 14102.8064
|
|
18 -193.540058 0.724E-03 0.128035 0.606E-02 0.002322 0.907E-04 14492.4556
|
|
19 -193.540098 0.686E-03 0.128677 0.577E-02 0.002323 0.858E-04 14995.3457
|
|
20 -193.540066 0.651E-03 0.128676 0.547E-02 0.002316 0.816E-04 15585.1880
|
|
21 -193.540017 0.621E-03 0.128604 0.520E-02 0.002305 0.784E-04 15718.7999
|
|
22 -193.539975 0.593E-03 0.128387 0.496E-02 0.002297 0.751E-04 15857.5926
|
|
23 -193.540093 0.579E-03 0.129244 0.481E-02 0.002315 0.740E-04 16032.3722
|
|
24 -193.540011 0.560E-03 0.128489 0.467E-02 0.002306 0.714E-04 16353.4982
|
|
25 -193.540167 0.559E-03 0.129640 0.462E-02 0.002328 0.720E-04 16468.3628
|
|
26 -193.540143 0.538E-03 0.129586 0.444E-02 0.002323 0.695E-04 16568.5467
|
|
27 -193.540131 0.517E-03 0.129385 0.428E-02 0.002323 0.668E-04 17063.6275
|
|
28 -193.540245 0.512E-03 0.130380 0.424E-02 0.002336 0.657E-04 17443.1061
|
|
29 -193.540102 0.514E-03 0.129086 0.429E-02 0.002320 0.655E-04 17858.5408
|
|
30 -193.540092 0.496E-03 0.129082 0.414E-02 0.002318 0.633E-04 18273.6178
|
|
31 -193.540078 0.480E-03 0.129001 0.400E-02 0.002315 0.613E-04 18420.0995
|
|
32 -193.540071 0.465E-03 0.129031 0.388E-02 0.002313 0.594E-04 18816.9393
|
|
33 -193.540118 0.453E-03 0.129537 0.379E-02 0.002317 0.577E-04 18982.6889
|
|
34 -193.540103 0.440E-03 0.129423 0.368E-02 0.002316 0.560E-04 19376.1451
|
|
35 -193.540074 0.428E-03 0.129044 0.359E-02 0.002314 0.544E-04 19519.0881
|
|
36 -193.540142 0.421E-03 0.129612 0.354E-02 0.002323 0.536E-04 19696.2655
|
|
37 -193.540181 0.412E-03 0.129978 0.346E-02 0.002327 0.523E-04 19834.0730
|
|
38 -193.540214 0.402E-03 0.130204 0.338E-02 0.002332 0.511E-04 19902.3911
|
|
39 -193.540220 0.392E-03 0.130352 0.329E-02 0.002331 0.498E-04 20064.2811
|
|
40 -193.540149 0.388E-03 0.129758 0.326E-02 0.002322 0.494E-04 20170.3965
|
|
41 -193.540097 0.382E-03 0.129389 0.320E-02 0.002314 0.487E-04 20449.2563
|
|
42 -193.540005 0.384E-03 0.128600 0.323E-02 0.002303 0.489E-04 20727.4233
|
|
43 -193.540017 0.375E-03 0.128718 0.315E-02 0.002304 0.478E-04 21035.9946
|
|
44 -193.540075 0.371E-03 0.129334 0.314E-02 0.002309 0.469E-04 21107.5755
|
|
45 -193.540085 0.363E-03 0.129390 0.307E-02 0.002311 0.459E-04 21332.8452
|
|
46 -193.540042 0.357E-03 0.129010 0.302E-02 0.002306 0.452E-04 21377.8904
|
|
47 -193.540063 0.350E-03 0.129080 0.296E-02 0.002310 0.444E-04 21640.9760
|
|
48 -193.539969 0.356E-03 0.128294 0.300E-02 0.002298 0.450E-04 21732.2203
|
|
49 -193.540033 0.354E-03 0.128567 0.295E-02 0.002310 0.456E-04 21803.5164
|
|
50 -193.540082 0.351E-03 0.129063 0.294E-02 0.002314 0.450E-04 22010.3090
|
|
51 -193.540070 0.344E-03 0.128949 0.288E-02 0.002313 0.441E-04 22079.0538
|
|
52 -193.540022 0.341E-03 0.128626 0.284E-02 0.002306 0.438E-04 22152.9816
|
|
53 -193.540138 0.354E-03 0.129513 0.293E-02 0.002322 0.459E-04 22235.1391
|
|
54 -193.540101 0.349E-03 0.129191 0.289E-02 0.002317 0.454E-04 22386.1124
|
|
55 -193.540109 0.343E-03 0.129345 0.284E-02 0.002317 0.445E-04 22504.5241
|
|
58 -193.540052 0.329E-03 0.128846 0.273E-02 0.002310 0.426E-04 22692.7957
|
|
59 -193.540064 0.323E-03 0.129004 0.269E-02 0.002311 0.419E-04 22792.4757
|
|
61 -193.540081 0.317E-03 0.129227 0.265E-02 0.002312 0.408E-04 22929.2948
|
|
62 -193.540180 0.327E-03 0.130146 0.276E-02 0.002323 0.415E-04 22980.9795
|
|
63 -193.540127 0.326E-03 0.129701 0.276E-02 0.002316 0.414E-04 23127.2079
|
|
64 -193.540133 0.321E-03 0.129766 0.272E-02 0.002316 0.408E-04 23165.6053
|
|
65 -193.540093 0.319E-03 0.129500 0.269E-02 0.002310 0.406E-04 23196.0566
|
|
67 -193.540014 0.315E-03 0.128827 0.265E-02 0.002301 0.400E-04 23325.8604
|
|
68 -193.540089 0.319E-03 0.129461 0.269E-02 0.002310 0.405E-04 23415.9896
|
|
69 -193.540122 0.316E-03 0.129746 0.267E-02 0.002314 0.401E-04 23547.5829
|
|
71 -193.540067 0.311E-03 0.129317 0.263E-02 0.002307 0.393E-04 23698.6698
|
|
72 -193.540067 0.307E-03 0.129313 0.259E-02 0.002307 0.388E-04 23757.7359
|
|
73 -193.540071 0.303E-03 0.129373 0.256E-02 0.002307 0.382E-04 23782.3844
|
|
74 -193.540036 0.301E-03 0.129097 0.254E-02 0.002302 0.380E-04 23892.7292
|
|
75 -193.540102 0.304E-03 0.129684 0.257E-02 0.002309 0.383E-04 23961.4665
|
|
76 -193.540123 0.301E-03 0.129783 0.254E-02 0.002313 0.379E-04 24040.8248
|
|
77 -193.540124 0.296E-03 0.129799 0.250E-02 0.002313 0.374E-04 24128.8807
|
|
78 -193.540092 0.294E-03 0.129555 0.248E-02 0.002309 0.372E-04 24312.2851
|
|
80 -193.540080 0.287E-03 0.129327 0.243E-02 0.002309 0.363E-04 24464.2254
|
|
82 -193.540073 0.281E-03 0.129201 0.237E-02 0.002309 0.354E-04 24617.9922
|
|
84 -193.540052 0.275E-03 0.129009 0.232E-02 0.002307 0.347E-04 24725.5999
|
|
85 -193.540071 0.272E-03 0.129164 0.230E-02 0.002310 0.344E-04 24800.2778
|
|
86 -193.540102 0.271E-03 0.129443 0.229E-02 0.002313 0.342E-04 24984.6159
|
|
87 -193.540118 0.268E-03 0.129509 0.226E-02 0.002316 0.339E-04 25066.8069
|
|
89 -193.540102 0.262E-03 0.129314 0.222E-02 0.002315 0.332E-04 25147.2503
|
|
91 -193.540074 0.257E-03 0.129085 0.217E-02 0.002311 0.325E-04 25351.7700
|
|
92 -193.540067 0.254E-03 0.129034 0.215E-02 0.002311 0.321E-04 25458.0705
|
|
93 -193.540081 0.252E-03 0.129087 0.212E-02 0.002313 0.319E-04 25487.6248
|
|
94 -193.540092 0.249E-03 0.129188 0.210E-02 0.002315 0.316E-04 25586.3442
|
|
95 -193.540090 0.247E-03 0.129135 0.208E-02 0.002315 0.313E-04 25618.1900
|
|
96 -193.540103 0.244E-03 0.129166 0.206E-02 0.002318 0.311E-04 25720.2393
|
|
97 -193.540098 0.242E-03 0.129192 0.204E-02 0.002317 0.308E-04 25824.9842
|
|
100 -193.540104 0.240E-03 0.129237 0.202E-02 0.002318 0.304E-04 25967.4588
|
|
101 -193.540090 0.238E-03 0.129124 0.200E-02 0.002316 0.302E-04 26044.6896
|
|
103 -193.540113 0.233E-03 0.129317 0.197E-02 0.002318 0.296E-04 26166.2359
|
|
104 -193.540127 0.232E-03 0.129422 0.195E-02 0.002320 0.294E-04 26319.3845
|
|
105 -193.540099 0.231E-03 0.129189 0.195E-02 0.002317 0.294E-04 26404.5259
|
|
106 -193.540064 0.231E-03 0.128923 0.195E-02 0.002312 0.294E-04 26461.2316
|
|
107 -193.540068 0.229E-03 0.128946 0.193E-02 0.002313 0.291E-04 26473.4747
|
|
108 -193.540106 0.230E-03 0.129253 0.194E-02 0.002318 0.292E-04 26487.8596
|
|
109 -193.540081 0.230E-03 0.129048 0.193E-02 0.002314 0.291E-04 26512.3812
|
|
110 -193.540075 0.228E-03 0.129046 0.192E-02 0.002313 0.289E-04 26621.3584
|
|
111 -193.540090 0.226E-03 0.129180 0.190E-02 0.002315 0.287E-04 26734.7039
|
|
112 -193.540117 0.226E-03 0.129379 0.190E-02 0.002319 0.287E-04 26793.6330
|
|
113 -193.540119 0.224E-03 0.129438 0.188E-02 0.002318 0.285E-04 26853.5597
|
|
114 -193.540107 0.222E-03 0.129341 0.187E-02 0.002316 0.283E-04 26971.1455
|
|
115 -193.540109 0.220E-03 0.129355 0.185E-02 0.002317 0.280E-04 27005.6785
|
|
116 -193.540105 0.218E-03 0.129312 0.183E-02 0.002316 0.277E-04 27084.4171
|
|
117 -193.540093 0.217E-03 0.129166 0.182E-02 0.002315 0.275E-04 27087.9416
|
|
118 -193.540095 0.215E-03 0.129170 0.181E-02 0.002316 0.273E-04 27165.0528
|
|
119 -193.540072 0.214E-03 0.128987 0.180E-02 0.002313 0.272E-04 27200.7209
|
|
120 -193.540058 0.213E-03 0.128880 0.179E-02 0.002311 0.270E-04 27317.6084
|
|
122 -193.540104 0.212E-03 0.129286 0.179E-02 0.002317 0.270E-04 27428.6889
|
|
123 -193.540149 0.215E-03 0.129636 0.181E-02 0.002323 0.274E-04 27567.4058
|
|
124 -193.540136 0.214E-03 0.129510 0.180E-02 0.002321 0.272E-04 27656.9015
|
|
125 -193.540138 0.212E-03 0.129544 0.178E-02 0.002321 0.270E-04 27770.5504
|
|
126 -193.540111 0.212E-03 0.129315 0.178E-02 0.002318 0.270E-04 27934.9313
|
|
128 -193.540147 0.212E-03 0.129618 0.178E-02 0.002322 0.269E-04 28041.2846
|
|
129 -193.540146 0.210E-03 0.129617 0.176E-02 0.002322 0.267E-04 28097.3503
|
|
130 -193.540158 0.209E-03 0.129738 0.175E-02 0.002323 0.265E-04 28130.8909
|
|
131 -193.540213 0.215E-03 0.130198 0.180E-02 0.002330 0.272E-04 28202.2713
|
|
132 -193.540215 0.213E-03 0.130204 0.178E-02 0.002330 0.270E-04 28218.7089
|
|
134 -193.540202 0.210E-03 0.130133 0.176E-02 0.002328 0.266E-04 28304.9577
|
|
135 -193.540230 0.211E-03 0.130365 0.176E-02 0.002331 0.267E-04 28411.0590
|
|
136 -193.540227 0.209E-03 0.130387 0.175E-02 0.002330 0.265E-04 28436.9088
|
|
137 -193.540228 0.207E-03 0.130350 0.174E-02 0.002331 0.263E-04 28558.6142
|
|
138 -193.540221 0.206E-03 0.130300 0.173E-02 0.002330 0.261E-04 28707.9879
|
|
141 -193.540183 0.203E-03 0.129901 0.171E-02 0.002326 0.257E-04 28780.5213
|
|
142 -193.540193 0.202E-03 0.129950 0.170E-02 0.002328 0.255E-04 28887.3842
|
|
143 -193.540188 0.201E-03 0.129934 0.169E-02 0.002327 0.254E-04 28901.6846
|
|
144 -193.540182 0.199E-03 0.129881 0.167E-02 0.002326 0.252E-04 29049.8142
|
|
146 -193.540188 0.197E-03 0.129873 0.166E-02 0.002328 0.249E-04 29162.5219
|
|
147 -193.540181 0.196E-03 0.129789 0.165E-02 0.002327 0.248E-04 29242.6549
|
|
149 -193.540168 0.195E-03 0.129685 0.165E-02 0.002326 0.246E-04 29409.8642
|
|
150 -193.540136 0.196E-03 0.129436 0.165E-02 0.002322 0.247E-04 29446.7736
|
|
151 -193.540120 0.196E-03 0.129282 0.165E-02 0.002320 0.246E-04 29533.8694
|
|
152 -193.540103 0.195E-03 0.129124 0.165E-02 0.002318 0.245E-04 29581.0567
|
|
153 -193.540108 0.194E-03 0.129157 0.164E-02 0.002319 0.244E-04 29739.8761
|
|
154 -193.540100 0.193E-03 0.129081 0.163E-02 0.002318 0.243E-04 29848.1522
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