2321 lines
175 KiB
Plaintext
2321 lines
175 KiB
Plaintext
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Master : irene6070
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Slaves : irene6082,irene6081,irene6089,irene6086,irene6085,irene6090,irene6073,irene6078,irene6072,irene6077,irene6087,irene6075,irene6088,irene6084,irene6083,irene6080,irene6076,irene6071,irene6074
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform cyclopentadiene
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:49:36
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : cyclopentadiene
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Task server running : tcp://10.131.14.129:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000289 s ] [ CPU TIME: 0.029276 s ] <<<<< ..
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* mo_num 100
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MO map initialized: 12753775
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016293 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081695 s ] [ CPU TIME: 0.284775 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.244215 s ] [ CPU TIME: 20.924082 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.348560 s ] [ CPU TIME: 34.176225 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.362985 s ] [ CPU TIME: 36.008625 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.524459 s ] [ CPU TIME: 56.508633 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.525376 s ] [ CPU TIME: 56.625763 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.526061 s ] [ CPU TIME: 56.713049 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.598921 s ] [ CPU TIME: 65.922456 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.765543 s ] [ CPU TIME: 86.432468 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.775310 s ] [ CPU TIME: 87.608935 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.778050 s ] [ CPU TIME: 87.958260 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.792221 s ] [ CPU TIME: 89.750091 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.855089 s ] [ CPU TIME: 93.669106 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.858168 s ] [ CPU TIME: 93.961585 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.088900 s ] [ CPU TIME: 123.264812 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.264972 s ] [ CPU TIME: 145.599539 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.454463 s ] [ CPU TIME: 169.664453 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 -1.233581
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C 6.000000 0.000000 1.175880 -0.300949
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C 6.000000 0.000000 -1.175880 -0.300949
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C 6.000000 0.000000 0.732987 0.972484
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C 6.000000 0.000000 -0.732987 0.972484
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H 1.000000 0.879125 0.000000 -1.886063
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H 1.000000 -0.879125 0.000000 -1.886063
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H 1.000000 0.000000 2.204290 -0.625046
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H 1.000000 0.000000 -2.204290 -0.625046
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H 1.000000 0.000000 1.346833 1.859276
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H 1.000000 0.000000 -1.346833 1.859276
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0783 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 126.203941345215 MB
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Number of AO integrals : 10511221
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cpu time : 392.237551000000 s
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wall time : 3.74568891525269 s ( x 104.717065371548 )
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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 : 0.168476 GB ] [ VIRT MEM : 8.958767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.198357 s ] [ CPU TIME: 428.306833 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.28730 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.954762 GB ] [ VIRT MEM : 11.702927 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.348725 s ] [ CPU TIME: 444.164620 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.954762 GB ] [ VIRT MEM : 11.702927 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.349510 s ] [ CPU TIME: 444.271846 s ] <<<<< ..
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20.00000 % in 3.29362893104553 s 211.092391967773 MB
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Molecular integrals provided:
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Size of MO map 211.224533081055 MB
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Number of MO integrals: 9773423
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cpu time : 357.540623000000 s
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wall time : 4.10662007331848 s ( x 87.0644512072134 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.082939 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.218664 s ] [ CPU TIME: 786.174592 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.220756 s ] [ CPU TIME: 786.444620 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.227212 s ] [ CPU TIME: 787.265131 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.228108 s ] [ CPU TIME: 787.379829 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 3.589008 GB ] [ VIRT MEM : 12.747852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 138.830369 s ] [ CPU TIME: 2479.267869 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 170.691873 s ] [ CPU TIME: 2849.236774 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 170.695737 s ] [ CPU TIME: 2849.237184 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 170.701702 s ] [ CPU TIME: 2849.237502 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1199613
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* Number of unique beta determinants 1199998
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.922917 s ] [ CPU TIME: 4184.958812 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.926902 s ] [ CPU TIME: 4185.469624 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 186.950982 s ] [ CPU TIME: 4188.528482 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.329548 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 187.042881 s ] [ CPU TIME: 4200.019479 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.329700 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 187.073077 s ] [ CPU TIME: 4203.885853 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.329700 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 187.074003 s ] [ CPU TIME: 4204.005035 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.331558 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 187.111161 s ] [ CPU TIME: 4208.756190 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 550.294969 s ] [ CPU TIME: 40902.981772 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 550.295225 s ] [ CPU TIME: 40903.020260 s ] <<<<< ..
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* Nuclear repulsion energy 156.8900159770432
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 550.296617 s ] [ CPU TIME: 40903.195206 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.562977 GB ] [ VIRT MEM : 29.556984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 551.645124 s ] [ CPU TIME: 40971.976400 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.563099 GB ] [ VIRT MEM : 29.556984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 552.154395 s ] [ CPU TIME: 40988.379495 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 554.600391 s ] [ CPU TIME: 41168.508040 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 554.601697 s ] [ CPU TIME: 41168.508381 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 554.675363 s ] [ CPU TIME: 41168.508731 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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|
|
.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 554.678213 s ] [ CPU TIME: 41168.509064 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 554.682142 s ] [ CPU TIME: 41168.509300 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 554.685488 s ] [ CPU TIME: 41168.509599 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 554.690051 s ] [ CPU TIME: 41168.509876 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 554.690973 s ] [ CPU TIME: 41168.510135 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.813961 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 554.699801 s ] [ CPU TIME: 41169.582129 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.241863 GB ] [ VIRT MEM : 30.529301 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 555.108445 s ] [ CPU TIME: 41193.348036 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 555.428004 s ] [ CPU TIME: 41234.220620 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 555.429188 s ] [ CPU TIME: 41234.375447 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 555.430426 s ] [ CPU TIME: 41234.532673 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 555.432283 s ] [ CPU TIME: 41234.769075 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 555.432531 s ] [ CPU TIME: 41234.802995 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 65.04885390028358
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -193.4806950194 0.005424 0.433E-10
|
||
|
|
1 -193.4806950195 0.005424 0.115E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.257092 GB ] [ VIRT MEM : 89.061802 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1195.482648 s ] [ CPU TIME: 103808.627669 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.069534 GB ] [ VIRT MEM : 32.343033 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1196.756376 s ] [ CPU TIME: 103809.897632 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -193.4806950194729
|
||
|
|
* S^2 of state 1 0.5423801741700767E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.499310 GB ] [ VIRT MEM : 30.624275 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1399.745051 s ] [ CPU TIME: 105587.658387 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942971
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.218128 GB ] [ VIRT MEM : 32.514912 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1401.111234 s ] [ CPU TIME: 105589.020943 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.535831 GB ] [ VIRT MEM : 32.858665 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1401.452825 s ] [ CPU TIME: 105632.708944 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.535831 GB ] [ VIRT MEM : 32.858665 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1401.453846 s ] [ CPU TIME: 105632.843590 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.349735 GB ] [ VIRT MEM : 28.063251 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1413.353217 s ] [ CPU TIME: 106105.959485 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942971
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.980217 GB ] [ VIRT MEM : 33.875778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1415.877815 s ] [ CPU TIME: 106132.263050 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 5
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* PT2 Energy denominator -193.4806950194729
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.899837 GB ] [ VIRT MEM : 38.098286 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1434.334508 s ] [ CPU TIME: 108173.077763 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942971
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.899837 GB ] [ VIRT MEM : 38.098286 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1435.191554 s ] [ CPU TIME: 108173.934504 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942971
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* Number of tasks 42847469
|
||
|
|
* Number of fragmented tasks 20881
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 46.17832506138831
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 95
|
||
|
|
Active MOs:
|
||
|
|
6 7 8 9 10 11
|
||
|
|
12 13 14 15 16 17
|
||
|
|
18 19 20 21 22 23
|
||
|
|
24 25 26 27 28 29
|
||
|
|
30 31 32 33 34 35
|
||
|
|
36 37 38 39 40 41
|
||
|
|
42 43 44 45 46 47
|
||
|
|
48 49 50 51 52 53
|
||
|
|
54 55 56 57 58 59
|
||
|
|
60 61 62 63 64 65
|
||
|
|
66 67 68 69 70 71
|
||
|
|
72 73 74 75 76 77
|
||
|
|
78 79 80 81 82 83
|
||
|
|
84 85 86 87 88 89
|
||
|
|
90 91 92 93 94 95
|
||
|
|
96 97 98 99 100
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.622108 GB ] [ VIRT MEM : 75.752254 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1539.506693 s ] [ CPU TIME: 109771.267348 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 69.718456 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1551.993673 s ] [ CPU TIME: 110964.985242 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 69.725574 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1551.994658 s ] [ CPU TIME: 110965.017097 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 69.729946 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1551.995425 s ] [ CPU TIME: 110965.041106 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 69.737816 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1551.996561 s ] [ CPU TIME: 110965.076706 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -193.535830 0.464E-02 0.346032 0.299E-01 0.009098 0.731E-03 1073.3046
|
||
|
|
4 -193.536534 0.321E-02 0.348471 0.202E-01 0.009278 0.529E-03 1355.5707
|
||
|
|
5 -193.536462 0.243E-02 0.348581 0.153E-01 0.009253 0.401E-03 1631.9013
|
||
|
|
6 -193.537023 0.204E-02 0.352020 0.128E-01 0.009338 0.335E-03 1914.2946
|
||
|
|
7 -193.535878 0.208E-02 0.344765 0.131E-01 0.009154 0.340E-03 2146.8759
|
||
|
|
8 -193.535646 0.181E-02 0.344357 0.113E-01 0.009090 0.300E-03 2444.9664
|
||
|
|
9 -193.535248 0.164E-02 0.342082 0.102E-01 0.009016 0.274E-03 2693.4364
|
||
|
|
10 -193.536117 0.171E-02 0.348854 0.114E-01 0.009126 0.269E-03 2749.8855
|
||
|
|
11 -193.536642 0.164E-02 0.351841 0.108E-01 0.009221 0.261E-03 2827.7624
|
||
|
|
12 -193.536288 0.153E-02 0.349625 0.100E-01 0.009162 0.245E-03 3066.7952
|
||
|
|
13 -193.535745 0.151E-02 0.346135 0.989E-02 0.009075 0.242E-03 3145.4074
|
||
|
|
14 -193.535432 0.143E-02 0.344168 0.936E-02 0.009024 0.230E-03 3354.3801
|
||
|
|
15 -193.535800 0.138E-02 0.346434 0.901E-02 0.009085 0.222E-03 3483.5730
|
||
|
|
17 -193.535783 0.124E-02 0.346852 0.816E-02 0.009069 0.198E-03 3567.1409
|
||
|
|
18 -193.536075 0.121E-02 0.348760 0.792E-02 0.009114 0.192E-03 3758.0591
|
||
|
|
19 -193.536617 0.127E-02 0.352127 0.821E-02 0.009201 0.203E-03 3949.8493
|
||
|
|
20 -193.536845 0.122E-02 0.353331 0.788E-02 0.009245 0.197E-03 4198.4097
|
||
|
|
21 -193.536802 0.116E-02 0.352669 0.752E-02 0.009248 0.187E-03 4223.1494
|
||
|
|
22 -193.536776 0.111E-02 0.352541 0.717E-02 0.009243 0.179E-03 4318.3791
|
||
|
|
23 -193.536589 0.108E-02 0.351551 0.692E-02 0.009208 0.174E-03 4381.1840
|
||
|
|
24 -193.536902 0.108E-02 0.353397 0.688E-02 0.009261 0.175E-03 4520.1164
|
||
|
|
25 -193.536943 0.103E-02 0.353763 0.661E-02 0.009266 0.168E-03 4608.6354
|
||
|
|
26 -193.536618 0.105E-02 0.351895 0.662E-02 0.009208 0.172E-03 4632.0970
|
||
|
|
27 -193.536583 0.101E-02 0.351470 0.638E-02 0.009207 0.165E-03 4864.7518
|
||
|
|
28 -193.536434 0.981E-03 0.350637 0.621E-02 0.009181 0.161E-03 5059.1740
|
||
|
|
29 -193.536795 0.101E-02 0.352663 0.633E-02 0.009247 0.169E-03 5251.4498
|
||
|
|
30 -193.536599 0.999E-03 0.351286 0.627E-02 0.009219 0.165E-03 5456.0241
|
||
|
|
31 -193.536541 0.968E-03 0.350923 0.607E-02 0.009210 0.160E-03 5486.5795
|
||
|
|
32 -193.536581 0.938E-03 0.350899 0.588E-02 0.009223 0.156E-03 5670.8301
|
||
|
|
33 -193.536578 0.909E-03 0.350964 0.570E-02 0.009219 0.151E-03 5722.8202
|
||
|
|
34 -193.536526 0.883E-03 0.350813 0.553E-02 0.009207 0.147E-03 5945.0650
|
||
|
|
35 -193.536778 0.895E-03 0.352179 0.554E-02 0.009253 0.150E-03 5969.1270
|
||
|
|
36 -193.536658 0.878E-03 0.351422 0.544E-02 0.009233 0.147E-03 6082.5452
|
||
|
|
37 -193.537035 0.934E-03 0.353788 0.581E-02 0.009294 0.156E-03 6122.4404
|
||
|
|
38 -193.537089 0.911E-03 0.354164 0.566E-02 0.009302 0.152E-03 6177.2802
|
||
|
|
39 -193.537128 0.888E-03 0.354486 0.552E-02 0.009306 0.148E-03 6218.3480
|
||
|
|
40 -193.537313 0.885E-03 0.355700 0.552E-02 0.009336 0.147E-03 6245.6145
|
||
|
|
41 -193.537098 0.890E-03 0.354244 0.558E-02 0.009303 0.147E-03 6392.2384
|
||
|
|
42 -193.537070 0.868E-03 0.354101 0.544E-02 0.009298 0.144E-03 6517.1897
|
||
|
|
43 -193.537097 0.848E-03 0.354336 0.532E-02 0.009300 0.140E-03 6709.6071
|
||
|
|
44 -193.537055 0.831E-03 0.354081 0.521E-02 0.009293 0.137E-03 6729.4470
|
||
|
|
45 -193.536863 0.834E-03 0.353007 0.521E-02 0.009259 0.139E-03 6824.9285
|
||
|
|
46 -193.536655 0.842E-03 0.351653 0.527E-02 0.009227 0.139E-03 6840.7345
|
||
|
|
47 -193.536728 0.827E-03 0.352067 0.517E-02 0.009239 0.137E-03 7018.7015
|
||
|
|
48 -193.536624 0.816E-03 0.351366 0.511E-02 0.009223 0.135E-03 7048.1558
|
||
|
|
49 -193.536503 0.808E-03 0.350837 0.503E-02 0.009200 0.134E-03 7078.4383
|
||
|
|
50 -193.536568 0.795E-03 0.351237 0.494E-02 0.009211 0.132E-03 7179.3653
|
||
|
|
51 -193.536781 0.808E-03 0.352592 0.504E-02 0.009246 0.134E-03 7276.2218
|
||
|
|
52 -193.536792 0.792E-03 0.352759 0.494E-02 0.009245 0.132E-03 7321.5021
|
||
|
|
53 -193.536737 0.779E-03 0.352478 0.485E-02 0.009235 0.129E-03 7358.0893
|
||
|
|
54 -193.536658 0.769E-03 0.352074 0.478E-02 0.009219 0.128E-03 7409.4260
|
||
|
|
55 -193.536569 0.760E-03 0.351452 0.473E-02 0.009205 0.126E-03 7450.2038
|
||
|
|
56 -193.536403 0.764E-03 0.350333 0.478E-02 0.009180 0.127E-03 7479.9448
|
||
|
|
57 -193.536382 0.751E-03 0.350197 0.470E-02 0.009177 0.124E-03 7489.9021
|
||
|
|
58 -193.536516 0.750E-03 0.350927 0.467E-02 0.009201 0.125E-03 7587.6527
|
||
|
|
60 -193.536370 0.739E-03 0.349890 0.462E-02 0.009180 0.122E-03 7656.6632
|
||
|
|
61 -193.536298 0.730E-03 0.349428 0.456E-02 0.009168 0.121E-03 7664.6724
|
||
|
|
62 -193.536219 0.723E-03 0.348932 0.452E-02 0.009155 0.120E-03 7699.5762
|
||
|
|
63 -193.536186 0.712E-03 0.348677 0.445E-02 0.009151 0.118E-03 7813.7060
|
||
|
|
64 -193.536242 0.703E-03 0.349107 0.440E-02 0.009157 0.116E-03 7844.8729
|
||
|
|
65 -193.536128 0.702E-03 0.348422 0.438E-02 0.009138 0.116E-03 7853.2371
|
||
|
|
66 -193.536211 0.696E-03 0.348915 0.435E-02 0.009153 0.115E-03 7867.9082
|
||
|
|
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|
|
1807 -193.535689 0.110E-03 0.345753 0.687E-03 0.009062 0.184E-04 23103.9355
|
||
|
|
1810 -193.535688 0.110E-03 0.345750 0.686E-03 0.009062 0.183E-04 23116.8270
|
||
|
|
1813 -193.535688 0.110E-03 0.345747 0.685E-03 0.009062 0.183E-04 23120.7368
|
||
|
|
1814 -193.535691 0.110E-03 0.345765 0.685E-03 0.009063 0.183E-04 23206.2404
|
||
|
|
1865 -193.535685 0.108E-03 0.345723 0.672E-03 0.009062 0.179E-04 23210.5240
|
||
|
|
1866 -193.535685 0.108E-03 0.345723 0.672E-03 0.009062 0.179E-04 23213.5564
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
9.063937195550023E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620754 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24821.597335 s ] [ CPU TIME: 3066788.519163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942971
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.620754 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24822.496120 s ] [ CPU TIME: 3066789.416925 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942971
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9250088406933574
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -193.48069502
|
||
|
|
# PT2 -0.05500404 0.00010775
|
||
|
|
# rPT2 -0.05450996 0.00010678
|
||
|
|
#
|
||
|
|
# E+PT2 -193.53569906 0.00010775
|
||
|
|
# E+rPT2 -193.53520498 0.00010678
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.423801741700767E-003
|
||
|
|
E = -193.480695019473
|
||
|
|
Variance = 0.345811489747610 +/- 6.721269123710045E-004
|
||
|
|
PT norm = 9.520471204488790E-002 +/- 9.422017970604620E-005
|
||
|
|
PT2 = -5.500403854182230E-002 +/- 1.077487639357823E-004
|
||
|
|
rPT2 = -5.450996365472417E-002 +/- 1.067809084875672E-004
|
||
|
|
E+PT2 = -193.535699058015 +/- 1.077487639357823E-004
|
||
|
|
E+rPT2 = -193.535204983128 +/- 1.067809084875672E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.183247 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24841.339683 s ] [ CPU TIME: 3068857.050265 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 = 156.890015977043
|
||
|
|
Ven = -763.046118227021
|
||
|
|
Vee = 219.317047257033
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 193.358359973472
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.183292 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24897.683904 s ] [ CPU TIME: 3076068.517886 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24897.698471 s ] [ CPU TIME: 3076070.367013 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24897.718834 s ] [ CPU TIME: 3076072.947119 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24897.857533 s ] [ CPU TIME: 3076090.543493 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2041479
|
||
|
|
* Number of unique beta determinants 2043144
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.831726 GB ] [ VIRT MEM : 61.426556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26297.458690 s ] [ CPU TIME: 3215098.165685 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 83886080
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 128.2244716323912
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -193.4806950195 0.005424 0.182E-02
|
||
|
|
1 -193.4905212911 0.004919 0.680E-04
|
||
|
|
2 -193.4906471370 0.004838 0.471E-05
|
||
|
|
3 -193.4906623273 0.004837 0.922E-06
|
||
|
|
4 -193.4906652190 0.004829 0.196E-06
|
||
|
|
5 -193.4906658093 0.004821 0.374E-07
|
||
|
|
6 -193.4906659197 0.004819 0.746E-08
|
||
|
|
7 -193.4906659418 0.004820 0.144E-08
|
||
|
|
8 -193.4906659461 0.004820 0.280E-09
|
||
|
|
9 -193.4906659469 0.004820 0.532E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 127.634720 GB ] [ VIRT MEM : 174.148987 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38227.136814 s ] [ CPU TIME: 4412165.649414 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.259663 GB ] [ VIRT MEM : 60.711468 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38234.097543 s ] [ CPU TIME: 4412172.572888 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -193.4906659469453
|
||
|
|
* S^2 of state 1 0.4820300791262811E-02
|
||
|
|
* Saved determinants 83886080
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.251545 GB ] [ VIRT MEM : 60.711468 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38633.323513 s ] [ CPU TIME: 4415634.230509 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885968
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.437023 GB ] [ VIRT MEM : 55.038620 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38662.493630 s ] [ CPU TIME: 4416441.546877 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885968
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* PT2 Energy denominator -193.4906659469453
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.114311 GB ] [ VIRT MEM : 68.511112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38720.460253 s ] [ CPU TIME: 4422131.559370 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 83885968
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.114311 GB ] [ VIRT MEM : 68.511112 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38722.353128 s ] [ CPU TIME: 4422133.451727 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 83885968
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* Number of tasks 84828091
|
||
|
|
* Number of fragmented tasks 21708
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 50.75176107645035
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
3 -193.536575 0.229E-02 0.297378 0.138E-01 0.007357 0.391E-03 2290.1286
|
||
|
|
4 -193.539219 0.328E-02 0.313359 0.198E-01 0.007806 0.559E-03 2904.7309
|
||
|
|
5 -193.538669 0.255E-02 0.309599 0.155E-01 0.007729 0.430E-03 3454.0033
|
||
|
|
6 -193.538570 0.205E-02 0.309481 0.125E-01 0.007705 0.347E-03 4037.7522
|
||
|
|
7 -193.537165 0.226E-02 0.301115 0.136E-01 0.007467 0.383E-03 4526.8581
|
||
|
|
8 -193.537671 0.202E-02 0.304670 0.123E-01 0.007534 0.337E-03 5083.1891
|
||
|
|
9 -193.538079 0.182E-02 0.306863 0.110E-01 0.007608 0.306E-03 5655.8820
|
||
|
|
10 -193.537708 0.167E-02 0.304553 0.101E-01 0.007542 0.281E-03 5808.8225
|
||
|
|
11 -193.538319 0.163E-02 0.308507 0.998E-02 0.007639 0.272E-03 5942.8802
|
||
|
|
12 -193.537781 0.158E-02 0.305007 0.977E-02 0.007553 0.263E-03 6342.7998
|
||
|
|
13 -193.537836 0.145E-02 0.305204 0.897E-02 0.007566 0.242E-03 6595.1749
|
||
|
|
14 -193.538130 0.138E-02 0.306312 0.837E-02 0.007632 0.233E-03 6978.7723
|
||
|
|
15 -193.538456 0.132E-02 0.308655 0.813E-02 0.007675 0.221E-03 7424.3193
|
||
|
|
17 -193.538985 0.149E-02 0.311887 0.917E-02 0.007763 0.248E-03 7488.7419
|
||
|
|
18 -193.538968 0.140E-02 0.312206 0.865E-02 0.007752 0.234E-03 7819.9723
|
||
|
|
19 -193.539042 0.133E-02 0.312746 0.819E-02 0.007761 0.221E-03 8237.0774
|
||
|
|
20 -193.539286 0.128E-02 0.314407 0.795E-02 0.007797 0.213E-03 8732.7512
|
||
|
|
21 -193.539173 0.122E-02 0.314014 0.756E-02 0.007772 0.204E-03 8789.2829
|
||
|
|
22 -193.539052 0.117E-02 0.313248 0.725E-02 0.007750 0.196E-03 8890.5489
|
||
|
|
23 -193.539023 0.112E-02 0.312991 0.693E-02 0.007748 0.187E-03 9038.4197
|
||
|
|
24 -193.539321 0.111E-02 0.315295 0.703E-02 0.007785 0.183E-03 9287.0736
|
||
|
|
25 -193.539546 0.109E-02 0.316556 0.686E-02 0.007827 0.180E-03 9474.1254
|
||
|
|
26 -193.539366 0.106E-02 0.315275 0.672E-02 0.007800 0.175E-03 9529.1182
|
||
|
|
27 -193.539241 0.103E-02 0.314540 0.650E-02 0.007778 0.170E-03 9955.1118
|
||
|
|
28 -193.539323 0.997E-03 0.315332 0.631E-02 0.007786 0.164E-03 10370.0850
|
||
|
|
29 -193.539446 0.970E-03 0.316141 0.614E-02 0.007805 0.159E-03 10775.8508
|
||
|
|
30 -193.539221 0.964E-03 0.314586 0.614E-02 0.007772 0.157E-03 11176.7222
|
||
|
|
31 -193.539030 0.952E-03 0.313479 0.604E-02 0.007740 0.156E-03 11224.5024
|
||
|
|
32 -193.538672 0.989E-03 0.311095 0.632E-02 0.007684 0.161E-03 11609.8427
|
||
|
|
33 -193.538468 0.981E-03 0.309800 0.627E-02 0.007650 0.160E-03 11746.9720
|
||
|
|
34 -193.538716 0.984E-03 0.311051 0.621E-02 0.007700 0.163E-03 12173.2925
|
||
|
|
35 -193.538450 0.992E-03 0.309467 0.623E-02 0.007654 0.164E-03 12299.8442
|
||
|
|
36 -193.538356 0.969E-03 0.308956 0.608E-02 0.007638 0.161E-03 12552.6560
|
||
|
|
37 -193.538320 0.943E-03 0.308739 0.592E-02 0.007631 0.156E-03 12631.7551
|
||
|
|
38 -193.538434 0.924E-03 0.309408 0.580E-02 0.007650 0.153E-03 12672.8182
|
||
|
|
39 -193.538441 0.900E-03 0.309681 0.565E-02 0.007645 0.149E-03 12826.0608
|
||
|
|
40 -193.538339 0.883E-03 0.309142 0.553E-02 0.007626 0.147E-03 12990.6660
|
||
|
|
41 -193.538309 0.862E-03 0.308746 0.541E-02 0.007626 0.143E-03 13385.6976
|
||
|
|
42 -193.538241 0.844E-03 0.308228 0.531E-02 0.007616 0.140E-03 13742.8151
|
||
|
|
43 -193.538314 0.828E-03 0.308873 0.523E-02 0.007624 0.137E-03 14072.2535
|
||
|
|
44 -193.538114 0.833E-03 0.307713 0.524E-02 0.007590 0.138E-03 14141.7337
|
||
|
|
45 -193.538077 0.815E-03 0.307562 0.512E-02 0.007582 0.135E-03 14325.2360
|
||
|
|
46 -193.537986 0.802E-03 0.307034 0.503E-02 0.007567 0.133E-03 14332.7168
|
||
|
|
47 -193.537942 0.786E-03 0.306684 0.494E-02 0.007561 0.130E-03 14654.9373
|
||
|
|
48 -193.537902 0.771E-03 0.306458 0.484E-02 0.007554 0.128E-03 14829.7043
|
||
|
|
49 -193.537816 0.759E-03 0.305968 0.476E-02 0.007540 0.126E-03 14979.2334
|
||
|
|
50 -193.537849 0.746E-03 0.306216 0.468E-02 0.007543 0.124E-03 15192.3785
|
||
|
|
51 -193.537889 0.732E-03 0.306366 0.459E-02 0.007552 0.121E-03 15288.4640
|
||
|
|
52 -193.537913 0.718E-03 0.306547 0.451E-02 0.007556 0.119E-03 15479.3955
|
||
|
|
54 -193.538011 0.696E-03 0.307373 0.442E-02 0.007567 0.115E-03 15706.0230
|
||
|
|
55 -193.538048 0.684E-03 0.307629 0.434E-02 0.007572 0.113E-03 15806.4106
|
||
|
|
56 -193.537950 0.679E-03 0.306954 0.432E-02 0.007558 0.112E-03 15836.1358
|
||
|
|
58 -193.538035 0.660E-03 0.307700 0.420E-02 0.007567 0.109E-03 16028.3835
|
||
|
|
59 -193.538015 0.649E-03 0.307591 0.413E-02 0.007563 0.107E-03 16041.6594
|
||
|
|
60 -193.537845 0.660E-03 0.306508 0.421E-02 0.007536 0.109E-03 16143.0961
|
||
|
|
61 -193.537747 0.656E-03 0.306005 0.417E-02 0.007517 0.108E-03 16333.8880
|
||
|
|
62 -193.537752 0.646E-03 0.306106 0.410E-02 0.007516 0.107E-03 16354.8765
|
||
|
|
63 -193.537666 0.641E-03 0.305582 0.407E-02 0.007502 0.106E-03 16593.0285
|
||
|
|
64 -193.537663 0.631E-03 0.305568 0.401E-02 0.007501 0.104E-03 16644.3587
|
||
|
|
65 -193.537532 0.635E-03 0.304731 0.403E-02 0.007481 0.105E-03 16693.5837
|
||
|
|
66 -193.537429 0.634E-03 0.304055 0.403E-02 0.007464 0.104E-03 16704.8134
|
||
|
|
67 -193.537394 0.625E-03 0.303783 0.398E-02 0.007460 0.103E-03 16842.7305
|
||
|
|
68 -193.537421 0.617E-03 0.303833 0.392E-02 0.007467 0.102E-03 16927.7033
|
||
|
|
69 -193.537418 0.608E-03 0.303921 0.386E-02 0.007465 0.100E-03 17032.1268
|
||
|
|
70 -193.537454 0.600E-03 0.304244 0.382E-02 0.007468 0.987E-04 17049.2427
|
||
|
|
71 -193.537448 0.592E-03 0.304101 0.377E-02 0.007469 0.973E-04 17255.0924
|
||
|
|
72 -193.537438 0.583E-03 0.304106 0.372E-02 0.007467 0.960E-04 17288.2197
|
||
|
|
73 -193.537487 0.577E-03 0.304528 0.369E-02 0.007472 0.948E-04 17319.7945
|
||
|
|
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