352 lines
16 KiB
Plaintext
352 lines
16 KiB
Plaintext
Date: 09/02/2021 02:29:42
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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 : CBD_D4h
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Task server running : tcp://172.28.0.244:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031134 s ] [ CPU TIME: 0.028898 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045864 s ] [ CPU TIME: 0.029597 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100326 s ] [ CPU TIME: 2.406342 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112270 s ] [ CPU TIME: 3.038246 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112797 s ] [ CPU TIME: 3.066894 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115675 s ] [ CPU TIME: 3.219561 s ] <<<<< ..
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* mo_num 128
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021576 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164612 s ] [ CPU TIME: 5.227333 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021576 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165207 s ] [ CPU TIME: 5.267211 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024792 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190208 s ] [ CPU TIME: 6.894395 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024792 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191982 s ] [ CPU TIME: 7.011827 s ] <<<<< ..
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025017 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.234182 s ] [ CPU TIME: 9.873796 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025494 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.259339 s ] [ CPU TIME: 11.540528 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025532 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327483 s ] [ CPU TIME: 16.235525 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025543 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.352496 s ] [ CPU TIME: 17.927565 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025593 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.378493 s ] [ CPU TIME: 19.692129 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025787 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.405455 s ] [ CPU TIME: 21.554139 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025787 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.406061 s ] [ CPU TIME: 21.596395 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027264 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.593812 s ] [ CPU TIME: 31.709374 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.596743 s ] [ CPU TIME: 31.902829 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027424 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.599398 s ] [ CPU TIME: 32.078239 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027428 GB ] [ VIRT MEM : 5.089520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.601799 s ] [ CPU TIME: 32.237198 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 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 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 : 244.073244094849 MB
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Number of AO integrals : 21361963
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cpu time : 435.153865000000 s
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wall time : 7.51253700256348 s ( x 57.9236900732088 )
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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 : 0.255127 GB ] [ VIRT MEM : 5.409119 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.921250 s ] [ CPU TIME: 456.861105 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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17.64706 % in 6.88402700424194 s 533.041679382324 MB
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66.91177 % in 9.44789505004883 s 649.911167144775 MB
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Molecular integrals provided:
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Size of MO map 649.812824249268 MB
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Number of MO integrals: 34031117
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cpu time : 829.623166000000 s
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wall time : 15.0532190799713 s ( x 55.1126746772612 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.544025 GB ] [ VIRT MEM : 8.751266 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.301295 s ] [ CPU TIME: 1363.629280 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.544025 GB ] [ VIRT MEM : 8.751266 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.334020 s ] [ CPU TIME: 1363.891306 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.367659 s ] [ CPU TIME: 1365.994221 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.368542 s ] [ CPU TIME: 1366.052252 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.374116 s ] [ CPU TIME: 1366.418035 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.390050 s ] [ CPU TIME: 1367.452307 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.397849 s ] [ CPU TIME: 1367.973372 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.545582 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.399292 s ] [ CPU TIME: 1368.069009 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.400606 s ] [ CPU TIME: 1368.149660 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.400896 s ] [ CPU TIME: 1368.169067 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.401190 s ] [ CPU TIME: 1368.190156 s ] <<<<< ..
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* Energy of state 1 -153.5965481609369
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.546227 GB ] [ VIRT MEM : 8.817486 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.402237 s ] [ CPU TIME: 1368.261263 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 124
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 3.550972 GB ] [ VIRT MEM : 8.821972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.449192 s ] [ CPU TIME: 1371.485857 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.551216 GB ] [ VIRT MEM : 8.826458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.450535 s ] [ CPU TIME: 1371.579830 s ] <<<<< ..
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* Number of occupation patterns 1141
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.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833931 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.463486 s ] [ CPU TIME: 1372.475313 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833931 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.464655 s ] [ CPU TIME: 1372.556902 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 3.557003 GB ] [ VIRT MEM : 8.833935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.465479 s ] [ CPU TIME: 1372.613879 s ] <<<<< ..
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* Number of unique beta determinants 1141
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.557213 GB ] [ VIRT MEM : 8.836933 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.469258 s ] [ CPU TIME: 1372.843495 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 1141
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.557442 GB ] [ VIRT MEM : 8.839931 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.479741 s ] [ CPU TIME: 1373.574949 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.557442 GB ] [ VIRT MEM : 8.839931 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 24.480048 s ] [ CPU TIME: 1373.596620 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 2281
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.6520338356494904E-02
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -153.6280947262 0.009033 0.154E+01 -153.6399794136 1.490264 0.126E+01
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2 -153.6418182300 0.000288 0.113E-01 -153.5839751473 0.003266 0.954E+00
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3 -153.6433833917 0.000037 0.353E-03 -153.6041192900 0.000087 0.244E-02
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4 -153.6435706855 0.000008 0.371E-04 -153.6053197176 0.000013 0.136E-03
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5 -153.6436030082 0.000002 0.800E-05 -153.6054655482 0.000005 0.408E-04
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6 -153.6436114929 0.000001 0.309E-05 -153.6055099911 0.000004 0.162E-04
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7 -153.6436149613 0.000000 0.730E-06 -153.6055242244 0.000001 0.420E-05
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8 -153.6436156717 0.000000 0.181E-06 -153.6055278011 0.000000 0.132E-05
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9 -153.6436158508 0.000000 0.292E-07 -153.6055289772 0.000000 0.305E-06
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10 -153.6436158824 0.000000 0.702E-08 -153.6055293219 0.000000 0.595E-07
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11 -153.6436158899 0.000000 0.144E-08 -153.6055293858 0.000000 0.124E-07
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12 -153.6436158917 0.000000 0.316E-09 -153.6055293992 0.000000 0.356E-08
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13 -153.6436158921 0.000000 0.102E-09 -153.6055294032 0.000000 0.145E-08
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14 -153.6436158922 0.000000 0.301E-10 -153.6055294047 0.000000 0.525E-09
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1 -153.6436158922 0.000000 0.301E-10 -153.6055294047 0.000000 0.525E-09
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2 -153.6436158922 0.000000 0.102E-10 -153.6055294051 0.000000 0.220E-09
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3 -153.6436158922 0.000000 0.501E-11 -153.6055294053 0.000000 0.133E-09
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4 -153.6436158922 0.000000 0.279E-11 -153.6055294055 0.000000 0.880E-10
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====== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 3.566509 GB ] [ VIRT MEM : 9.133022 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.922583 s ] [ CPU TIME: 1456.112560 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.566193 GB ] [ VIRT MEM : 9.131813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.923041 s ] [ CPU TIME: 1456.146160 s ] <<<<< ..
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* Energy of state 1 -153.6436158922138
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* S^2 of state 1 0.1393746054866609E-10
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* Energy of state 2 -153.6055294054759
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* S^2 of state 2 0.4396685143384804E-09
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N_det = 2281
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******************************
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Energies of the states:
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1 -153.643615892214
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2 -153.605529405476
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******************************
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Excitation energies
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2 3.808648673785342E-002
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* Saved determinants 2281
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Wall time: 0:00:28
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