632 lines
33 KiB
Plaintext
632 lines
33 KiB
Plaintext
Date: 22/12/2020 15:14:17
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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 : tetrazine.restart
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Task server running : tcp://172.28.0.235:41279
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* mo_num 94
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038168 s ] [ CPU TIME: 3.078989 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056860 s ] [ CPU TIME: 4.220851 s ] <<<<< ..
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* N_int 2
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MO map initialized: 9970345
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060485 s ] [ CPU TIME: 4.450334 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062418 s ] [ CPU TIME: 4.574122 s ] <<<<< ..
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AO map initialized : 12753775
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069389 s ] [ CPU TIME: 5.014360 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072752 s ] [ CPU TIME: 5.230786 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077888 s ] [ CPU TIME: 5.523168 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082246 s ] [ CPU TIME: 5.772199 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011627 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087107 s ] [ CPU TIME: 6.096715 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011627 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088459 s ] [ CPU TIME: 6.188865 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013103 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.222812 s ] [ CPU TIME: 13.706355 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226517 s ] [ CPU TIME: 13.945932 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.230519 s ] [ CPU TIME: 14.206320 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.233589 s ] [ CPU TIME: 14.406530 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 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 1.194211 0.000000 0.661330
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N 7.000000 -1.194211 0.000000 0.661330
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N 7.000000 1.194211 0.000000 -0.661330
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N 7.000000 -1.194211 0.000000 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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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 : 73.3387241363525 MB
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Number of AO integrals : 6519315
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cpu time : 317.625337000000 s
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wall time : 4.98778009414673 s ( x 63.6807018362218 )
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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 : 0.096947 GB ] [ VIRT MEM : 5.149319 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.101768 s ] [ CPU TIME: 324.265538 s ] <<<<< ..
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Buffers : 29.37022 MB / core
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7.000000 % in 4.01974201202393 s 110.662361145020 MB
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Molecular integrals provided:
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Size of MO map 110.347591400146 MB
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Number of MO integrals: 5753070
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cpu time : 315.136737000000 s
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wall time : 4.92136311531067 s ( x 64.0344411936583 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.726513 GB ] [ VIRT MEM : 5.851006 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.020761 s ] [ CPU TIME: 640.573720 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.726513 GB ] [ VIRT MEM : 5.851006 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.032109 s ] [ CPU TIME: 641.376779 s ] <<<<< ..
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* Number of determinants 41943020
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* Dimension of the psi arrays 41943020
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Read psi_coef 41943020 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.350101 GB ] [ VIRT MEM : 6.476990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 103.132395 s ] [ CPU TIME: 2001.437583 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.350101 GB ] [ VIRT MEM : 6.476990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 103.132998 s ] [ CPU TIME: 2001.438036 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.850166 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 462.411492 s ] [ CPU TIME: 7121.007727 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.850239 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 462.491349 s ] [ CPU TIME: 7124.877570 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.850239 GB ] [ VIRT MEM : 8.976997 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 462.492167 s ] [ CPU TIME: 7124.927603 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.099518 GB ] [ VIRT MEM : 10.227001 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 466.233681 s ] [ CPU TIME: 7246.285009 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 466.236715 s ] [ CPU TIME: 7246.478926 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 466.237596 s ] [ CPU TIME: 7246.541077 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 466.239464 s ] [ CPU TIME: 7246.672021 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 466.249031 s ] [ CPU TIME: 7247.340570 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.113869 GB ] [ VIRT MEM : 10.244614 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 466.261409 s ] [ CPU TIME: 7248.204798 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3274102
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* Number of unique alpha determinants 3240437
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.345917 GB ] [ VIRT MEM : 19.986706 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 499.340919 s ] [ CPU TIME: 7898.730027 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.345917 GB ] [ VIRT MEM : 19.986706 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 499.366220 s ] [ CPU TIME: 7900.521916 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.349178 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 499.424256 s ] [ CPU TIME: 7904.547761 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.349178 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 499.425135 s ] [ CPU TIME: 7904.610280 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.349403 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 499.446038 s ] [ CPU TIME: 7904.964078 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.349403 GB ] [ VIRT MEM : 20.052925 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 499.457314 s ] [ CPU TIME: 7905.740991 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17724.196629 s ] [ CPU TIME: 1168546.625446 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17724.242875 s ] [ CPU TIME: 1168546.626469 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17724.270809 s ] [ CPU TIME: 1168546.627478 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17724.271107 s ] [ CPU TIME: 1168546.627716 s ] <<<<< ..
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* Nuclear repulsion energy 212.8576744830919
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.247925 GB ] [ VIRT MEM : 25.214401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17724.337148 s ] [ CPU TIME: 1168546.628921 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17726.903826 s ] [ CPU TIME: 1168587.457455 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17726.917688 s ] [ CPU TIME: 1168587.458237 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.591991 GB ] [ VIRT MEM : 27.560123 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17726.945418 s ] [ CPU TIME: 1168587.459513 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.842022 GB ] [ VIRT MEM : 28.810127 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17727.899580 s ] [ CPU TIME: 1168588.400201 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17729.194573 s ] [ CPU TIME: 1168681.345986 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17729.253883 s ] [ CPU TIME: 1168685.548182 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17729.286271 s ] [ CPU TIME: 1168687.842256 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.147415 GB ] [ VIRT MEM : 29.123119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17729.286609 s ] [ CPU TIME: 1168687.866568 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 41943020
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* Number of threads for diagonalization 72
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* Memory(Gb) 65.29730352386832
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -295.4089284069 0.007407 0.679E-10
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2 -295.4089284072 0.007407 0.219E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.776470 GB ] [ VIRT MEM : 77.280315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52092.226587 s ] [ CPU TIME: 3481767.570993 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.839058 GB ] [ VIRT MEM : 28.842308 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52094.449132 s ] [ CPU TIME: 3481773.388932 s ] <<<<< ..
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* Energy of state 1 -295.4089284072032
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* S^2 of state 1 0.7406749568280709E-02
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* Saved determinants 41943020
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 16.278049 GB ] [ VIRT MEM : 27.280319 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52670.656025 s ] [ CPU TIME: 3488771.192900 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 : 16.278049 GB ] [ VIRT MEM : 27.280319 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52670.698154 s ] [ CPU TIME: 3488771.193707 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52691.092791 s ] [ CPU TIME: 3489248.386090 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52691.104088 s ] [ CPU TIME: 3489249.189107 s ] <<<<< ..
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* Number of generators 41929758
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.. >>>>> [ RES MEM : 14.160511 GB ] [ VIRT MEM : 20.548553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52691.197978 s ] [ CPU TIME: 3489255.932575 s ] <<<<< ..
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* Number of selectors 41929758
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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 -295.4089284072032
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.. >>>>> [ RES MEM : 25.412651 GB ] [ VIRT MEM : 31.803814 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52720.234606 s ] [ CPU TIME: 3490464.133135 s ] <<<<< ..
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* Number of generators 41929758
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.. >>>>> [ RES MEM : 25.412651 GB ] [ VIRT MEM : 31.803814 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52720.324542 s ] [ CPU TIME: 3490464.222829 s ] <<<<< ..
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* Number of selectors 41929758
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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 42528956
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* Number of fragmented tasks 9686
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* Number of threads for PT2 72
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* Memory (Gb) 29.51103408880532
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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 88
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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
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 43.957890 GB ] [ VIRT MEM : 50.360207 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52854.704338 s ] [ CPU TIME: 3491906.275072 s ] <<<<< ..
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3 -295.5023525976 0.399E-02 0.7771958519 0.0115900258 4668.6697
|
|
4 -295.5010567686 0.303E-02 0.7621948158 0.0114899156 5708.4601
|
|
5 -295.5003023339 0.245E-02 0.7579740188 0.0113572942 6523.8333
|
|
6 -295.5009437742 0.211E-02 0.7635913927 0.0114275016 7437.8242
|
|
7 -295.5007868084 0.174E-02 0.7599490140 0.0114413603 8040.9231
|
|
8 -295.5015426916 0.170E-02 0.7697757966 0.0114991114 8853.2736
|
|
9 -295.5016661117 0.149E-02 0.7700604506 0.0115257831 9706.8272
|
|
10 -295.5017863210 0.126E-02 0.7711978503 0.0115396913 10069.2927
|
|
12 -295.5019881624 0.102E-02 0.7732153333 0.0115586723 10528.3933
|
|
13 -295.5018263884 0.942E-03 0.7721495700 0.0115362104 10725.8079
|
|
14 -295.5017892298 0.872E-03 0.7718779855 0.0115293753 11352.3322
|
|
15 -295.5016703166 0.819E-03 0.7702400841 0.0115234019 11823.3671
|
|
16 -295.5016434023 0.729E-03 0.7696061147 0.0115258493 12060.8710
|
|
17 -295.5018562788 0.717E-03 0.7716502964 0.0115488702 12153.1614
|
|
18 -295.5021058718 0.721E-03 0.7747573235 0.0115676228 12394.3883
|
|
19 -295.5020846529 0.669E-03 0.7749883434 0.0115570748 13049.5166
|
|
20 -295.5021071727 0.635E-03 0.7751624169 0.0115610685 13707.8694
|
|
21 -295.5021287065 0.604E-03 0.7755642320 0.0115611758 14182.5772
|
|
24 -295.5026166444 0.572E-03 0.7808656347 0.0116087901 14441.0922
|
|
25 -295.5025030767 0.560E-03 0.7792060648 0.0116036561 14565.8034
|
|
26 -295.5023912421 0.550E-03 0.7780073092 0.0115949386 14739.7238
|
|
27 -295.5025082990 0.524E-03 0.7791938653 0.0116048928 15263.1590
|
|
28 -295.5025369915 0.506E-03 0.7793375407 0.0116093914 15779.9362
|
|
29 -295.5024858011 0.491E-03 0.7788516940 0.0116041218 16168.6229
|
|
30 -295.5025349781 0.477E-03 0.7788877640 0.0116145621 16677.3765
|
|
31 -295.5025050019 0.450E-03 0.7782681295 0.0116165221 16746.0285
|
|
32 -295.5025882133 0.444E-03 0.7795157553 0.0116195615 17083.8828
|
|
33 -295.5026152197 0.431E-03 0.7795271642 0.0116254005 17235.3830
|
|
34 -295.5027296648 0.412E-03 0.7810101725 0.0116336427 17728.5030
|
|
35 -295.5025997179 0.421E-03 0.7796558476 0.0116209895 17916.6654
|
|
36 -295.5026026323 0.420E-03 0.7795460181 0.0116225180 18101.3055
|
|
37 -295.5025621613 0.411E-03 0.7792358557 0.0116169245 18243.4733
|
|
38 -295.5027470043 0.414E-03 0.7810328861 0.0116360623 18526.7672
|
|
40 -295.5025930505 0.417E-03 0.7794890625 0.0116191558 18691.1985
|
|
41 -295.5025905094 0.407E-03 0.7795353226 0.0116172928 18914.6502
|
|
42 -295.5027583337 0.432E-03 0.7814984809 0.0116315171 19291.6204
|
|
43 -295.5027267118 0.423E-03 0.7813594018 0.0116258996 19646.0133
|
|
44 -295.5027500274 0.413E-03 0.7814457374 0.0116293981 20043.6799
|
|
46 -295.5028824225 0.385E-03 0.7827554375 0.0116431405 20126.9453
|
|
47 -295.5028840779 0.376E-03 0.7828862992 0.0116426849 20250.6624
|
|
48 -295.5029215568 0.377E-03 0.7831155467 0.0116479459 20605.5593
|
|
49 -295.5029469589 0.370E-03 0.7835801490 0.0116484813 20784.0426
|
|
50 -295.5030014356 0.347E-03 0.7841936293 0.0116517925 20819.4523
|
|
51 -295.5029289586 0.348E-03 0.7834164891 0.0116451032 21019.5324
|
|
52 -295.5029405753 0.342E-03 0.7837080813 0.0116440569 21596.6343
|
|
58 -295.5029134568 0.311E-03 0.7834636507 0.0116408596 21726.9814
|
|
59 -295.5029535023 0.308E-03 0.7839853278 0.0116436894 21753.2241
|
|
60 -295.5029691146 0.303E-03 0.7842677381 0.0116424753 21857.7376
|
|
61 -295.5029446161 0.299E-03 0.7841299144 0.0116383585 22034.9966
|
|
62 -295.5029503135 0.282E-03 0.7842956789 0.0116374615 22066.0654
|
|
63 -295.5029652040 0.278E-03 0.7843485636 0.0116397922 22279.4527
|
|
65 -295.5028006864 0.293E-03 0.7826936999 0.0116229660 22308.1867
|
|
67 -295.5028033632 0.291E-03 0.7826970855 0.0116231579 22395.6957
|
|
68 -295.5027642908 0.289E-03 0.7822874287 0.0116189654 22516.2833
|
|
69 -295.5027511887 0.288E-03 0.7823412969 0.0116151629 22689.1460
|
|
71 -295.5027601150 0.280E-03 0.7824711614 0.0116161491 22856.0043
|
|
72 -295.5027339342 0.278E-03 0.7822620570 0.0116125377 22873.9567
|
|
73 -295.5027284813 0.274E-03 0.7822421672 0.0116111897 22932.0145
|
|
74 -295.5026984808 0.264E-03 0.7820496169 0.0116072020 23123.6248
|
|
75 -295.5026973146 0.261E-03 0.7820161801 0.0116071481 23170.6702
|
|
76 -295.5026591257 0.260E-03 0.7815025101 0.0116047903 23266.4099
|
|
77 -295.5026063024 0.262E-03 0.7808893013 0.0116005350 23460.4517
|
|
78 -295.5026100103 0.259E-03 0.7809968716 0.0115998316 23610.4963
|
|
79 -295.5025640355 0.260E-03 0.7803936596 0.0115969363 23615.0974
|
|
80 -295.5025390956 0.258E-03 0.7801923176 0.0115938048 23796.5673
|
|
81 -295.5025186404 0.255E-03 0.7799944038 0.0115915536 23879.9954
|
|
82 -295.5025244064 0.252E-03 0.7800610076 0.0115916446 23997.5524
|
|
84 -295.5025695628 0.242E-03 0.7804583836 0.0115962526 24160.0591
|
|
85 -295.5026682089 0.259E-03 0.7814509004 0.0116059212 24248.2854
|
|
86 -295.5026908283 0.257E-03 0.7816929250 0.0116078490 24351.1270
|
|
87 -295.5027122116 0.255E-03 0.7819618640 0.0116095554 24634.3635
|
|
89 -295.5027754489 0.250E-03 0.7827714282 0.0116148500 24644.7658
|
|
91 -295.5027903331 0.245E-03 0.7829145393 0.0116164543 24856.4406
|
|
92 -295.5027502338 0.245E-03 0.7824198537 0.0116136641 24970.1183
|
|
93 -295.5027416632 0.237E-03 0.7824334531 0.0116117385 25072.4426
|
|
95 -295.5027677255 0.233E-03 0.7827904389 0.0116130896 25153.6073
|
|
96 -295.5027809169 0.231E-03 0.7828869686 0.0116148464 25245.0059
|
|
97 -295.5027194871 0.236E-03 0.7822268843 0.0116092119 25398.2539
|
|
98 -295.5027139135 0.234E-03 0.7821752375 0.0116084784 25415.2515
|
|
100 -295.5027198843 0.230E-03 0.7822189568 0.0116092652 25675.7650
|
|
103 -295.5027415465 0.223E-03 0.7824990996 0.0116108214 25740.7227
|
|
104 -295.5027281987 0.221E-03 0.7822867947 0.0116103150 25929.4633
|
|
105 -295.5027270112 0.219E-03 0.7822515757 0.0116103350 26062.8295
|
|
107 -295.5027395771 0.219E-03 0.7823651330 0.0116117383 26129.8375
|
|
108 -295.5027746525 0.217E-03 0.7827450749 0.0116144728 26136.8785
|
|
109 -295.5027729874 0.215E-03 0.7826690232 0.0116152958 26184.4195
|
|
110 -295.5027708508 0.213E-03 0.7826991646 0.0116147153 26294.9324
|
|
111 -295.5027842596 0.211E-03 0.7828194082 0.0116162073 26397.8739
|
|
112 -295.5027737104 0.210E-03 0.7826915059 0.0116152654 26455.8002
|
|
113 -295.5028174830 0.212E-03 0.7831902112 0.0116191025 26549.7155
|
|
114 -295.5028347366 0.211E-03 0.7833545110 0.0116208313 26682.1764
|
|
115 -295.5028335139 0.211E-03 0.7832738842 0.0116215503 26831.3154
|
|
117 -295.5028181434 0.208E-03 0.7831790297 0.0116195684 26866.5743
|
|
119 -295.5028188321 0.205E-03 0.7831816162 0.0116197187 26873.2684
|
|
120 -295.5028154009 0.204E-03 0.7830993589 0.0116199023 27068.7163
|
|
121 -295.5028175133 0.202E-03 0.7830670504 0.0116208780 27089.0412
|
|
122 -295.5028633895 0.205E-03 0.7836573560 0.0116240950 27158.0663
|
|
123 -295.5028814542 0.205E-03 0.7838279605 0.0116259965 27292.3262
|
|
124 -295.5028743357 0.201E-03 0.7836331690 0.0116271328 27475.9765
|
|
125 -295.5028623789 0.200E-03 0.7835070129 0.0116258675 27638.7223
|
|
126 -295.5028368492 0.200E-03 0.7832267788 0.0116236805 27842.5583
|
|
128 -295.5028304036 0.197E-03 0.7830170089 0.0116248135 28012.5364
|
|
131 -295.5028783543 0.196E-03 0.7835526831 0.0116291283 28096.0493
|
|
132 -295.5028648180 0.194E-03 0.7834546162 0.0116270807 28124.3933
|
|
134 -295.5028484734 0.191E-03 0.7832201563 0.0116262033 28242.2064
|
|
135 -295.5028544453 0.190E-03 0.7833599141 0.0116260222 28306.6745
|
|
136 -295.5028282215 0.190E-03 0.7830958737 0.0116232583 28451.1246
|
|
137 -295.5028111613 0.190E-03 0.7829680693 0.0116210461 28557.3313
|
|
138 -295.5028357455 0.190E-03 0.7832466772 0.0116231938 28739.3214
|
|
139 -295.5028167362 0.189E-03 0.7830115494 0.0116216811 28761.6828
|
|
141 -295.5028593037 0.193E-03 0.7833937153 0.0116266628 28853.1455
|
|
142 -295.5028688561 0.192E-03 0.7835215170 0.0116273248 28984.6976
|
|
143 -295.5028578424 0.191E-03 0.7834459738 0.0116259180 29045.5304
|
|
144 -295.5028555124 0.189E-03 0.7834453190 0.0116254847 29128.4783
|
|
145 -295.5028652439 0.188E-03 0.7835904269 0.0116260582 29188.2374
|
|
146 -295.5028373576 0.189E-03 0.7832618645 0.0116238458 29211.8293
|
|
147 -295.5028211693 0.188E-03 0.7830419054 0.0116230138 29365.8189
|
|
148 -295.5028693445 0.190E-03 0.7835481875 0.0116274662 29438.2004
|
|
149 -295.5028659614 0.188E-03 0.7834777376 0.0116276312 29556.2095
|
|
150 -295.5028881607 0.188E-03 0.7837602545 0.0116292870 29563.8036
|
|
151 -295.5028894587 0.187E-03 0.7837584308 0.0116294915 29664.9763
|
|
152 -295.5029171001 0.188E-03 0.7841227701 0.0116313742 29779.3432
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 29.464695 GB ] [ VIRT MEM : 33.165176 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82650.280159 s ] [ CPU TIME: 5554057.480791 s ] <<<<< ..
|
|
|
|
* Number of generators 41929758
|
|
|
|
.. >>>>> [ RES MEM : 29.464695 GB ] [ VIRT MEM : 33.165176 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82650.369994 s ] [ CPU TIME: 5554057.569696 s ] <<<<< ..
|
|
|
|
* Number of selectors 41929758
|
|
* 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 0.8951486976391153
|
|
|
|
Summary at N_det = 41943020
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -295.40892841
|
|
# PT2 -0.09398869 0.00018795
|
|
# rPT2 -0.09290804 0.00018579
|
|
#
|
|
# E+PT2 -295.50291710 0.00018795
|
|
# E+rPT2 -295.50183645 0.00018579
|
|
# ============ =============================
|
|
|
|
N_det = 41943020
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.406749568280709E-003
|
|
E = -295.408928407203
|
|
Variance = 0.784122770133214
|
|
PT norm = 0.107848848967535
|
|
PT2 = -9.398869289296127E-002
|
|
rPT2 = -9.290804465716876E-002
|
|
E+PT2 = -295.502917100096 +/- 1.879508732817618E-004
|
|
E+rPT2 = -295.501836451860 +/- 1.857898816414279E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.429729 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82672.642018 s ] [ CPU TIME: 5555215.803601 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 = 212.857674483092
|
|
Ven = -1115.60424111312
|
|
Vee = 312.314005728174
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.023632494652
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.430099 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83128.872605 s ] [ CPU TIME: 5587931.803162 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.430103 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83128.908290 s ] [ CPU TIME: 5587934.322728 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.430115 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83128.950960 s ] [ CPU TIME: 5587937.336226 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.430126 GB ] [ VIRT MEM : 33.133751 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83129.074760 s ] [ CPU TIME: 5587946.013610 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 5014081
|
|
* Number of unique alpha determinants 5024903
|
|
|
|
.. >>>>> [ RES MEM : 46.850376 GB ] [ VIRT MEM : 56.875130 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 154974.857292 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83885226
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 126.0933353602886
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|