471 lines
31 KiB
Plaintext
471 lines
31 KiB
Plaintext
Date: 11/02/2021 21:58:31
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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://172.28.0.80:41279
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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: 0.036838 s ] [ CPU TIME: 0.030041 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: 0.056576 s ] [ CPU TIME: 0.030602 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 : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082016 s ] [ CPU TIME: 0.870611 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090023 s ] [ CPU TIME: 1.294496 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090544 s ] [ CPU TIME: 1.322491 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093981 s ] [ CPU TIME: 1.504699 s ] <<<<< ..
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* mo_num 80
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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 : 0.022064 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129076 s ] [ CPU TIME: 3.202169 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 4.928036 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129672 s ] [ CPU TIME: 3.239408 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137984 s ] [ CPU TIME: 3.735757 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139862 s ] [ CPU TIME: 3.852651 s ] <<<<< ..
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025127 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175002 s ] [ CPU TIME: 6.057786 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025337 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189019 s ] [ CPU TIME: 6.903804 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025375 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.207848 s ] [ CPU TIME: 8.100473 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025387 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211131 s ] [ CPU TIME: 8.291677 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025410 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214953 s ] [ CPU TIME: 8.514872 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220079 s ] [ CPU TIME: 8.835895 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.931023 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220720 s ] [ CPU TIME: 8.877124 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027027 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.359243 s ] [ CPU TIME: 16.373274 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027168 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.362064 s ] [ CPU TIME: 16.552910 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027187 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.364627 s ] [ CPU TIME: 16.716143 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027191 GB ] [ VIRT MEM : 5.075577 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.367090 s ] [ CPU TIME: 16.872877 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 : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 101.843239000000 s
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wall time : 1.75254201889038 s ( x 58.1117245134481 )
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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 : 0.076588 GB ] [ VIRT MEM : 5.170429 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.975509 s ] [ CPU TIME: 110.879340 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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85.71429 % in 3.47763895988464 s 98.2743568420410 MB
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Molecular integrals provided:
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Size of MO map 98.2742996215820 MB
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Number of MO integrals: 5250417
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cpu time : 285.370551000000 s
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wall time : 4.32898497581482 s ( x 65.9208919860680 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.126762 GB ] [ VIRT MEM : 7.785912 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.594144 s ] [ CPU TIME: 416.752119 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 1.126762 GB ] [ VIRT MEM : 7.785912 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.619011 s ] [ CPU TIME: 417.941761 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.129814 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.635077 s ] [ CPU TIME: 418.970249 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.129814 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.636020 s ] [ CPU TIME: 419.036244 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.639469 s ] [ CPU TIME: 419.277712 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.650101 s ] [ CPU TIME: 420.030180 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.130013 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.653655 s ] [ CPU TIME: 420.281780 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 : 1.130215 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.655070 s ] [ CPU TIME: 420.381801 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.656035 s ] [ CPU TIME: 420.448686 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.656307 s ] [ CPU TIME: 420.468400 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ RES MEM : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.656582 s ] [ CPU TIME: 420.488067 s ] <<<<< ..
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* Energy of state 1 -153.5951278917076
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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 : 1.130665 GB ] [ VIRT MEM : 7.852131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.657480 s ] [ CPU TIME: 420.550436 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 76
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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
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 1.178974 GB ] [ VIRT MEM : 7.910160 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.694126 s ] [ CPU TIME: 423.105740 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.179218 GB ] [ VIRT MEM : 7.915386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.695235 s ] [ CPU TIME: 423.184300 s ] <<<<< ..
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* Number of occupation patterns 661
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.. >>>>> [ RES MEM : 1.186104 GB ] [ VIRT MEM : 7.923599 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.708637 s ] [ CPU TIME: 424.129704 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.186104 GB ] [ VIRT MEM : 7.923599 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.709706 s ] [ CPU TIME: 424.205098 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 1.186348 GB ] [ VIRT MEM : 7.923607 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.710836 s ] [ CPU TIME: 424.276741 s ] <<<<< ..
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* Number of unique beta determinants 661
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.187496 GB ] [ VIRT MEM : 7.926605 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.722330 s ] [ CPU TIME: 425.049178 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 661
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.187958 GB ] [ VIRT MEM : 7.929604 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.731855 s ] [ CPU TIME: 425.715660 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.187958 GB ] [ VIRT MEM : 7.929604 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.732150 s ] [ CPU TIME: 425.736703 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 3
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* Number of states in diagonalization 4
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* Number of determinants 1321
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.3829188644886017E-02
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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1 -153.5951315565 0.000002 0.544E-02 -153.5616114629 0.000001 0.333E-01 -153.6474429681 1.999999 0.247E-01
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2 -153.5994249796 0.000000 0.282E-03 -153.5801966679 0.000001 0.155E-02 -152.3229869395 0.000288 0.875E+03
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3 -153.5997463957 0.000000 0.299E-04 -153.5815123723 0.000000 0.102E-03 -152.9484263295 0.000584 0.462E+02
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4 -153.5998040016 0.000000 0.560E-05 -153.5817222643 0.000000 0.405E-04 -153.1913856335 0.001952 0.429E+00
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5 -153.5998132878 0.000000 0.967E-06 -153.5817654955 0.000000 0.378E-05 -153.3237990184 0.067684 0.293E+01
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6 -153.5998144492 0.000000 0.210E-06 -153.5817710702 0.000000 0.875E-06 -153.3410203713 0.117851 0.699E+01
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7 -153.5998147150 0.000000 0.361E-07 -153.5817727560 0.000000 0.255E-06 -153.3456994625 0.118686 0.642E+01
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8 -153.5998147674 0.000000 0.845E-08 -153.5817730771 0.000000 0.425E-07 -153.3501304745 0.133569 0.678E+01
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9 -153.5998147779 0.000000 0.183E-08 -153.5817731248 0.000000 0.752E-08 -153.3466289084 0.009071 0.181E+00
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10 -153.5998147804 0.000000 0.404E-09 -153.5817731347 0.000000 0.149E-08 -153.3539361832 0.025226 0.922E-01
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11 -153.5998147809 0.000000 0.784E-10 -153.5817731365 0.000000 0.296E-09 -153.3542806202 0.016182 0.541E-01
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12 -153.5998147810 0.000000 0.122E-10 -153.5817731369 0.000000 0.582E-10 -153.3587196442 0.028419 0.107E+00
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13 -153.5998147810 0.000000 0.404E-11 -153.5817731370 0.000000 0.168E-10 -153.3628797338 0.031649 0.363E-01
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14 -153.5998147810 0.000000 0.197E-11 -153.5817731370 0.000000 0.449E-11 -153.3682833579 0.019335 0.276E-01
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1 -153.5998147810 0.000000 0.197E-11 -153.5817731370 0.000000 0.448E-11 -153.3682833579 0.019335 0.276E-01
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2 -153.5998147810 0.000000 0.287E-11 -153.5817731370 0.000000 0.274E-11 -153.3693826301 0.025149 0.197E-01
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3 -153.5998147810 0.000000 0.446E-10 -153.5817731371 0.000000 0.323E-10 -153.3742850457 0.071611 0.175E+02
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4 -153.5998147810 0.000000 0.155E-10 -153.5817731371 0.000000 0.784E-11 -153.3689688535 0.019416 0.776E-02
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5 -153.5998147810 0.000000 0.359E-12 -153.5817731371 0.000000 0.182E-12 -153.3693428934 0.013345 0.176E-01
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6 -153.5998147810 0.000000 0.154E-12 -153.5817731371 0.000000 0.235E-12 -153.3700435024 0.016042 0.364E-01
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7 -153.5998147810 0.000000 0.250E-12 -153.5817731371 0.000000 0.588E-12 -153.4036735824 0.304032 0.306E+00
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8 -153.5998147810 0.000000 0.749E-14 -153.5817731371 0.000000 0.294E-13 -153.4198663840 0.315156 0.354E-01
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9 -153.5998147810 0.000000 0.639E-15 -153.5817731371 0.000000 0.258E-14 -153.4254415681 0.230825 0.631E-01
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10 -153.5998147810 0.000000 0.137E-15 -153.5817731371 0.000000 0.810E-15 -153.4303197794 0.162580 0.289E-01
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11 -153.5998147810 0.000000 0.404E-16 -153.5817731371 0.000000 0.234E-15 -153.4348539363 0.115903 0.715E-01
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12 -153.5998147810 0.000000 0.125E-16 -153.5817731371 0.000000 0.698E-16 -153.4389526133 0.079282 0.193E-01
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13 -153.5998147810 0.000000 0.373E-17 -153.5817731371 0.000000 0.229E-16 -153.4407069503 0.052674 0.204E+00
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14 -153.5998147810 0.000000 0.140E-17 -153.5817731371 0.000000 0.717E-17 -153.4415400383 0.028204 0.160E-01
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1 -153.5998147810 0.000000 0.144E-17 -153.5817731371 0.000000 0.725E-17 -153.4415400383 0.028204 0.160E-01
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2 -153.5998147810 0.000000 0.706E-18 -153.5817731371 0.000000 0.169E-16 -153.4462029800 0.060980 0.697E+01
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3 -153.5998147810 0.000000 0.250E-18 -153.5817731371 0.000000 0.206E-17 -153.4427089925 0.027175 0.252E-01
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4 -153.5998147810 0.000000 0.125E-18 -153.5817731371 0.000000 0.116E-17 -153.4433452389 0.026076 0.549E-01
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5 -153.5998147810 0.000000 0.290E-19 -153.5817731371 0.000000 0.130E-17 -153.4436171444 0.026904 0.437E-01
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6 -153.5998147810 0.000000 0.876E-20 -153.5817731371 0.000000 0.845E-18 -153.4435608614 0.025805 0.537E-01
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7 -153.5998147810 0.000000 0.434E-20 -153.5817731371 0.000000 0.839E-19 -153.4434299327 0.020054 0.612E-01
|
|
8 -153.5998147810 0.000000 0.114E-20 -153.5817731371 0.000000 0.504E-20 -153.4435281141 0.013585 0.603E-02
|
|
9 -153.5998147810 0.000000 0.687E-21 -153.5817731371 0.000000 0.830E-20 -153.4436743742 0.010109 0.372E-02
|
|
10 -153.5998147810 0.000000 0.885E-21 -153.5817731371 0.000000 0.289E-20 -153.4437928345 0.007822 0.496E-01
|
|
11 -153.5998147810 0.000000 0.115E-21 -153.5817731371 0.000000 0.174E-21 -153.4439116111 0.005716 0.485E-01
|
|
12 -153.5998147810 0.000000 0.457E-20 -153.5817731371 0.000000 0.325E-20 -153.4439593262 0.004406 0.969E-02
|
|
13 -153.5998147810 0.000000 0.249E-21 -153.5817731371 0.000000 0.587E-20 -153.4440156199 0.003921 0.500E-01
|
|
14 -153.5998147810 0.000000 0.190E-21 -153.5817731371 0.000000 0.871E-21 -153.4440719712 0.003489 0.119E+00
|
|
1 -153.5998147810 0.000000 0.457E-22 -153.5817731371 0.000000 0.432E-21 -153.4440719712 0.003489 0.119E+00
|
|
2 -153.5998147810 0.000000 0.421E-21 -153.5817731371 0.000000 0.154E-20 -153.4440213611 0.002885 0.103E-01
|
|
3 -153.5998147810 0.000000 0.559E-21 -153.5817731371 0.000000 0.198E-21 -153.4440931076 0.003333 0.939E-01
|
|
4 -153.5998147810 0.000000 0.154E-20 -153.5817731371 0.000000 0.723E-21 -153.4440682745 0.002679 0.176E-01
|
|
5 -153.5998147810 0.000000 0.458E-21 -153.5817731371 0.000000 0.639E-21 -153.4441719425 0.003409 0.193E+00
|
|
6 -153.5998147810 0.000000 0.245E-21 -153.5817731371 0.000000 0.993E-22 -153.4441439451 0.002884 0.108E+00
|
|
7 -153.5998147810 0.000000 0.755E-20 -153.5817731371 0.000000 0.158E-20 -153.4441524126 0.002613 0.120E+00
|
|
8 -153.5998147810 0.000000 0.921E-22 -153.5817731371 0.000000 0.188E-21 -153.4441427202 0.002053 0.123E+00
|
|
9 -153.5998147810 0.000000 0.184E-20 -153.5817731371 0.000000 0.578E-22 -153.4440869238 0.000823 0.700E-02
|
|
10 -153.5998147810 0.000000 0.196E-23 -153.5817731371 0.000000 0.720E-20 -153.4441010339 0.000385 0.143E-02
|
|
11 -153.5998147810 0.000000 0.769E-20 -153.5817731371 0.000000 0.752E-21 -153.4441190993 0.000187 0.161E-02
|
|
12 -153.5998147810 0.000000 0.119E-20 -153.5817731371 0.000000 0.105E-19 -153.4441358936 0.000094 0.168E-03
|
|
13 -153.5998147810 0.000000 0.621E-20 -153.5817731371 0.000000 0.319E-20 -153.4441473532 0.000064 0.210E-04
|
|
14 -153.5998147810 0.000000 0.279E-20 -153.5817731371 0.000000 0.257E-20 -153.4441545836 0.000051 0.326E-04
|
|
1 -153.5998147810 0.000000 0.138E-21 -153.5817731371 0.000000 0.477E-21 -153.4441545836 0.000051 0.326E-04
|
|
2 -153.5998147810 0.000000 0.108E-21 -153.5817731371 0.000000 0.114E-20 -153.4441679449 0.000149 0.214E-01
|
|
3 -153.5998147810 0.000000 0.547E-21 -153.5817731371 0.000000 0.829E-22 -153.4441587285 0.000040 0.274E-04
|
|
4 -153.5998147810 0.000000 0.466E-20 -153.5817731371 0.000000 0.634E-20 -153.4441607863 0.000026 0.818E-05
|
|
5 -153.5998147810 0.000000 0.313E-21 -153.5817731371 0.000000 0.819E-22 -153.4441629314 0.000017 0.183E-04
|
|
6 -153.5998147810 0.000000 0.149E-20 -153.5817731371 0.000000 0.125E-20 -153.4441650370 0.000016 0.765E-05
|
|
7 -153.5998147810 0.000000 0.239E-20 -153.5817731371 0.000000 0.359E-20 -153.4441668673 0.000011 0.246E-04
|
|
8 -153.5998147810 0.000000 0.103E-21 -153.5817731371 0.000000 0.585E-21 -153.4441691204 0.000008 0.177E-04
|
|
9 -153.5998147810 0.000000 0.190E-20 -153.5817731371 0.000000 0.731E-22 -153.4441717077 0.000008 0.283E-05
|
|
10 -153.5998147810 0.000000 0.216E-20 -153.5817731371 0.000000 0.108E-21 -153.4441736874 0.000008 0.338E-05
|
|
11 -153.5998147810 0.000000 0.254E-20 -153.5817731371 0.000000 0.355E-20 -153.4441751904 0.000009 0.592E-05
|
|
12 -153.5998147810 0.000000 0.179E-21 -153.5817731371 0.000000 0.399E-20 -153.4441762701 0.000009 0.176E-04
|
|
13 -153.5998147810 0.000000 0.688E-22 -153.5817731371 0.000000 0.163E-22 -153.4441768645 0.000008 0.682E-05
|
|
14 -153.5998147810 0.000000 0.236E-21 -153.5817731371 0.000000 0.533E-23 -153.4441772764 0.000007 0.639E-06
|
|
1 -153.5998147810 0.000000 0.994E-22 -153.5817731371 0.000000 0.839E-22 -153.4441772764 0.000007 0.639E-06
|
|
2 -153.5998147810 0.000000 0.735E-21 -153.5817731371 0.000000 0.133E-20 -153.4441774753 0.000006 0.216E-04
|
|
3 -153.5998147810 0.000000 0.142E-20 -153.5817731371 0.000000 0.247E-20 -153.4441775676 0.000005 0.577E-04
|
|
4 -153.5998147810 0.000000 0.107E-21 -153.5817731371 0.000000 0.332E-21 -153.4441776239 0.000004 0.322E-05
|
|
5 -153.5998147810 0.000000 0.540E-22 -153.5817731371 0.000000 0.198E-20 -153.4441776441 0.000003 0.387E-05
|
|
6 -153.5998147810 0.000000 0.274E-21 -153.5817731371 0.000000 0.196E-20 -153.4441776742 0.000002 0.358E-05
|
|
7 -153.5998147810 0.000000 0.233E-21 -153.5817731371 0.000000 0.122E-20 -153.4441777171 0.000002 0.298E-05
|
|
8 -153.5998147810 0.000000 0.452E-21 -153.5817731371 0.000000 0.612E-20 -153.4441777714 0.000001 0.727E-05
|
|
9 -153.5998147810 0.000000 0.347E-20 -153.5817731371 0.000000 0.132E-20 -153.4441778172 0.000001 0.380E-05
|
|
10 -153.5998147810 0.000000 0.806E-21 -153.5817731371 0.000000 0.178E-20 -153.4441778517 0.000001 0.665E-06
|
|
11 -153.5998147810 0.000000 0.675E-20 -153.5817731371 0.000000 0.516E-21 -153.4441778711 0.000001 0.182E-07
|
|
12 -153.5998147810 0.000000 0.524E-21 -153.5817731371 0.000000 0.158E-20 -153.4441778851 0.000001 0.207E-07
|
|
13 -153.5998147810 0.000000 0.355E-22 -153.5817731371 0.000000 0.678E-21 -153.4441778965 0.000000 0.382E-06
|
|
14 -153.5998147810 0.000000 0.799E-21 -153.5817731371 0.000000 0.303E-20 -153.4441779137 0.000000 0.627E-06
|
|
1 -153.5998147810 0.000000 0.291E-21 -153.5817731371 0.000000 0.584E-22 -153.4441779137 0.000000 0.627E-06
|
|
2 -153.5998147810 0.000000 0.282E-21 -153.5817731371 0.000000 0.690E-21 -153.4441780942 0.000002 0.344E-03
|
|
3 -153.5998147810 0.000000 0.362E-21 -153.5817731371 0.000000 0.100E-20 -153.4441779283 0.000000 0.187E-05
|
|
4 -153.5998147810 0.000000 0.137E-21 -153.5817731371 0.000000 0.546E-21 -153.4441779323 0.000000 0.884E-06
|
|
5 -153.5998147810 0.000000 0.266E-20 -153.5817731371 0.000000 0.116E-20 -153.4441779343 0.000000 0.587E-07
|
|
6 -153.5998147810 0.000000 0.135E-21 -153.5817731371 0.000000 0.254E-20 -153.4441779361 0.000000 0.454E-08
|
|
7 -153.5998147810 0.000000 0.179E-21 -153.5817731371 0.000000 0.202E-20 -153.4441779356 0.000000 0.139E-07
|
|
8 -153.5998147810 0.000000 0.634E-21 -153.5817731371 0.000000 0.356E-21 -153.4441779361 0.000000 0.186E-06
|
|
9 -153.5998147810 0.000000 0.959E-22 -153.5817731371 0.000000 0.490E-21 -153.4441779379 0.000000 0.111E-06
|
|
10 -153.5998147810 0.000000 0.656E-20 -153.5817731371 0.000000 0.158E-20 -153.4441779399 0.000000 0.622E-07
|
|
11 -153.5998147810 0.000000 0.125E-20 -153.5817731371 0.000000 0.149E-20 -153.4441779415 0.000000 0.609E-07
|
|
12 -153.5998147810 0.000000 0.896E-20 -153.5817731371 0.000000 0.157E-19 -153.4441779424 0.000000 0.407E-07
|
|
13 -153.5998147810 0.000000 0.217E-20 -153.5817731371 0.000000 0.598E-21 -153.4441779431 0.000000 0.394E-07
|
|
14 -153.5998147810 0.000000 0.245E-20 -153.5817731371 0.000000 0.591E-21 -153.4441779438 0.000000 0.474E-07
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.196316 GB ] [ VIRT MEM : 7.945892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.099551 s ] [ CPU TIME: 594.749640 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.196316 GB ] [ VIRT MEM : 7.945892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.100025 s ] [ CPU TIME: 594.784265 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 8
|
|
* Number of determinants 1321
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.5944125354290009E-02
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.5998147810 0.000000 0.947E-22 -153.5817731371 0.000000 0.907E-22 -153.4441779438 0.000000 0.467E-07
|
|
2 -153.5998147810 0.000000 0.481E-21 -153.5817731371 0.000000 0.189E-20 -153.4441779530 0.000000 0.156E-04
|
|
3 -153.5998147810 0.000000 0.540E-21 -153.5817731371 0.000000 0.572E-22 -153.4441779453 0.000000 0.177E-07
|
|
4 -153.5998147810 0.000000 0.491E-21 -153.5817731371 0.000000 0.444E-21 -153.4441779459 0.000000 0.325E-06
|
|
5 -153.5998147810 0.000000 0.819E-23 -153.5817731371 0.000000 0.217E-20 -153.4441779466 0.000000 0.831E-07
|
|
6 -153.5998147810 0.000000 0.594E-20 -153.5817731371 0.000000 0.715E-21 -153.4441779466 0.000000 0.251E-07
|
|
7 -153.5998147810 0.000000 0.150E-21 -153.5817731371 0.000000 0.192E-20 -153.4441779464 0.000000 0.105E-07
|
|
8 -153.5998147810 0.000000 0.117E-19 -153.5817731371 0.000000 0.496E-20 -153.4441779466 0.000000 0.128E-07
|
|
9 -153.5998147810 0.000000 0.152E-20 -153.5817731371 0.000000 0.703E-21 -153.4441779474 0.000000 0.490E-07
|
|
10 -153.5998147810 0.000000 0.314E-20 -153.5817731371 0.000000 0.639E-22 -153.4441779480 0.000000 0.103E-07
|
|
11 -153.5998147810 0.000000 0.705E-21 -153.5817731371 0.000000 0.415E-20 -153.4441779486 0.000000 0.318E-08
|
|
12 -153.5998147810 0.000000 0.121E-20 -153.5817731371 0.000000 0.255E-19 -153.4441779491 0.000000 0.488E-08
|
|
13 -153.5998147810 0.000000 0.153E-20 -153.5817731371 0.000000 0.217E-21 -153.4441779497 0.000000 0.113E-08
|
|
14 -153.5998147810 0.000000 0.161E-19 -153.5817731371 0.000000 0.564E-21 -153.4441779500 0.000000 0.191E-08
|
|
1 -153.5998147810 0.000000 0.188E-22 -153.5817731371 0.000000 0.654E-21 -153.4441779500 0.000000 0.191E-08
|
|
2 -153.5998147810 0.000000 0.304E-22 -153.5817731371 0.000000 0.222E-22 -153.4441779507 0.000000 0.962E-06
|
|
3 -153.5998147810 0.000000 0.276E-20 -153.5817731371 0.000000 0.105E-20 -153.4441779503 0.000000 0.243E-09
|
|
4 -153.5998147810 0.000000 0.150E-20 -153.5817731371 0.000000 0.812E-20 -153.4441779505 0.000000 0.208E-06
|
|
5 -153.5998147810 0.000000 0.216E-20 -153.5817731371 0.000000 0.273E-20 -153.4441779505 0.000000 0.141E-06
|
|
6 -153.5998147810 0.000000 0.323E-22 -153.5817731371 0.000000 0.156E-21 -153.4441779505 0.000000 0.189E-07
|
|
7 -153.5998147810 0.000000 0.295E-20 -153.5817731371 0.000000 0.409E-20 -153.4441779506 0.000000 0.529E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.947151 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.540524 s ] [ CPU TIME: 626.417144 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.200024 GB ] [ VIRT MEM : 7.947151 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.540856 s ] [ CPU TIME: 626.441045 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.5998147810278
|
|
* S^2 of state 1 0.1787066830787069E-25
|
|
* Energy of state 2 -153.5817731370529
|
|
* S^2 of state 2 0.5368710364852189E-24
|
|
* Energy of state 3 -153.4441779505771
|
|
* S^2 of state 3 0.5036536541335854E-09
|
|
N_det = 1321
|
|
******************************
|
|
Energies of the states:
|
|
1 -153.599814781028
|
|
2 -153.581773137053
|
|
3 -153.444177950577
|
|
******************************
|
|
Excitation energies
|
|
2 1.804164397486829E-002
|
|
3 0.155636830450703
|
|
* Saved determinants 1321
|
|
Wall time: 0:00:11
|
|
|