681 lines
39 KiB
Plaintext
681 lines
39 KiB
Plaintext
Master : irene4450
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Slaves : irene4464,irene4459,irene4460,irene4451,irene4453,irene4461,irene4452,irene4468,irene4462,irene4467,irene4454,irene4469,irene4463,irene4455,irene4465,irene4456,irene4458,irene4457,irene4466
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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 pyridine
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 29/07/2021 16:06:16
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyridine
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Task server running : tcp://10.131.2.129:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.046029 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 83886080
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037827 s ] [ CPU TIME: 0.577983 s ] <<<<< ..
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* mo_num 109
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* N_int 2
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* Dimension of the psi arrays 83886080
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 1.045527 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042311 s ] [ CPU TIME: 1.151403 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045044 s ] [ CPU TIME: 1.498807 s ] <<<<< ..
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Read mo_coef
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Starting slaves
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Read psi_det
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Read psi_coef 83886080 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.673453 s ] [ CPU TIME: 4966.406292 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.674204 s ] [ CPU TIME: 4966.406589 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.675037 s ] [ CPU TIME: 4966.406833 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 2322159
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* Number of unique beta determinants 2322213
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MO map initialized: 17973010
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.917082 s ] [ CPU TIME: 9075.983053 s ] <<<<< ..
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.918221 s ] [ CPU TIME: 9076.131674 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.923579 s ] [ CPU TIME: 9076.810451 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.937304 s ] [ CPU TIME: 9078.554217 s ] <<<<< ..
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AO map initialized : 22247785
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.943483 s ] [ CPU TIME: 9079.326969 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422989 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.944358 s ] [ CPU TIME: 9079.441230 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.949291 s ] [ CPU TIME: 9080.046342 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.950293 s ] [ CPU TIME: 9080.173544 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 18.781624 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.954913 s ] [ CPU TIME: 9080.704773 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.960042 s ] [ CPU TIME: 9081.324661 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.961517 s ] [ CPU TIME: 9081.513189 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 18.782623 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 527.965675 s ] [ CPU TIME: 9082.034310 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 18.789833 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.036635 s ] [ CPU TIME: 9087.494402 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790012 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.039824 s ] [ CPU TIME: 9087.904185 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.044189 s ] [ CPU TIME: 9088.459634 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.048046 s ] [ CPU TIME: 9088.950293 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 528.078285 s ] [ CPU TIME: 9092.788911 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 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0797 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.946691513062 MB
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Number of AO integrals : 11682772
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cpu time : 401.733117000002 s
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wall time : 3.50434303283691 s ( x 114.638639321443 )
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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 : 18.937244 GB ] [ VIRT MEM : 32.778812 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.443167 s ] [ CPU TIME: 9480.331471 s ] <<<<< ..
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Buffers : 44.88361 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.518881 s ] [ CPU TIME: 9489.258185 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 531.519648 s ] [ CPU TIME: 9489.359550 s ] <<<<< ..
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15.65217 % in 2.87525796890259 s 171.429767608643 MB
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Molecular integrals provided:
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Size of MO map 171.425113677979 MB
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Number of MO integrals: 9450492
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cpu time : 345.446409000000 s
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wall time : 3.36093306541443 s ( x 102.782888643277 )
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.012332 s ] [ CPU TIME: 9852.464351 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.013281 s ] [ CPU TIME: 9852.570230 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.023658 s ] [ CPU TIME: 9853.691610 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.142654 s ] [ CPU TIME: 9868.479307 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.143402 s ] [ CPU TIME: 9868.576228 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 535.185569 s ] [ CPU TIME: 9873.974012 s ] <<<<< ..
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Providing the one-electron integrals
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* Target number of threads for <Psi|H|Psi> 128
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 20.139507 GB ] [ VIRT MEM : 29.826363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2263.316537 s ] [ CPU TIME: 12467.319003 s ] <<<<< ..
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* Number of determinants 83886080
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Read psi_det
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Read psi_coef 83886080 1
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* Number of unique alpha determinants 2322159
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* Number of unique beta determinants 2322213
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667179 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.887266 s ] [ CPU TIME: 22906.921906 s ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.887450 s ] [ CPU TIME: 22906.922058 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219775698413
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.915335 s ] [ CPU TIME: 22906.922748 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.930532 s ] [ CPU TIME: 22906.923081 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330055 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3977.947098 s ] [ CPU TIME: 22906.923662 s ] <<<<< ..
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.. >>>>> [ RES MEM : 27.355511 GB ] [ VIRT MEM : 37.020020 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3981.707171 s ] [ CPU TIME: 22935.118726 s ] <<<<< ..
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* Number of generators 83885986
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* Target maximum memory (GB) 240
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 30.793087 GB ] [ VIRT MEM : 40.458996 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3983.756019 s ] [ CPU TIME: 22937.156855 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3984.475214 s ] [ CPU TIME: 23029.137537 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3984.484413 s ] [ CPU TIME: 23030.309017 s ] <<<<< ..
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.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3984.484672 s ] [ CPU TIME: 23030.343427 s ] <<<<< ..
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* Number of selectors 83885986
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 42.667786 GB ] [ VIRT MEM : 52.335979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3989.604668 s ] [ CPU TIME: 23056.311555 s ] <<<<< ..
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* Target number of threads for PT2 64
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* PT2 Energy denominator -247.5004308829621
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.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4054.042291 s ] [ CPU TIME: 30797.099854 s ] <<<<< ..
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* Number of generators 83885986
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4055.789087 s ] [ CPU TIME: 30798.846442 s ] <<<<< ..
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* Number of selectors 83885986
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* pt2_n_tasks_max 870
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* Number of tasks 85780747
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* Number of fragmented tasks 35682
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* Number of threads for PT2 64
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* Memory (Gb) 35.50037423603236
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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* Number of active MOs 103
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109
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* Number of virtual MOs 0
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 53.379135 GB ] [ VIRT MEM : 82.087513 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4303.163083 s ] [ CPU TIME: 37262.180123 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
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.. >>>>> [ RES MEM : 83.051384 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4315.384987 s ] [ CPU TIME: 37951.137029 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
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.. >>>>> [ RES MEM : 83.063217 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4315.386858 s ] [ CPU TIME: 37951.247242 s ] <<<<< ..
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.. >>>>> [ IO READ: excitation_max ] <<<<< ..
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.. >>>>> [ RES MEM : 83.073792 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4315.388685 s ] [ CPU TIME: 37951.353685 s ] <<<<< ..
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.. >>>>> [ IO READ: seniority_max ] <<<<< ..
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.. >>>>> [ RES MEM : 83.086128 GB ] [ VIRT MEM : 98.709068 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4315.390660 s ] [ CPU TIME: 37951.468512 s ] <<<<< ..
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3 -247.577034 0.155E-02 0.510627 0.823E-02 0.011940 0.317E-03 476.9129
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4 -247.576345 0.128E-02 0.506486 0.715E-02 0.011849 0.235E-03 541.6582
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5 -247.576057 0.101E-02 0.506175 0.540E-02 0.011770 0.196E-03 612.3138
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234 -247.577705 0.436E-03 0.514194 0.284E-02 0.012087 0.704E-04 4581.6468
|
|
237 -247.577761 0.433E-03 0.514523 0.282E-02 0.012097 0.700E-04 4597.9218
|
|
240 -247.577754 0.428E-03 0.514499 0.278E-02 0.012096 0.694E-04 4612.8723
|
|
243 -247.577743 0.424E-03 0.514545 0.276E-02 0.012092 0.686E-04 4623.4974
|
|
244 -247.577784 0.424E-03 0.514785 0.275E-02 0.012099 0.687E-04 4626.6160
|
|
245 -247.577748 0.424E-03 0.514574 0.275E-02 0.012092 0.687E-04 4634.3964
|
|
248 -247.577686 0.421E-03 0.514217 0.273E-02 0.012082 0.683E-04 4640.3131
|
|
250 -247.577699 0.418E-03 0.514343 0.271E-02 0.012082 0.679E-04 4645.6962
|
|
251 -247.577678 0.417E-03 0.514201 0.271E-02 0.012079 0.677E-04 4685.0894
|
|
253 -247.577697 0.415E-03 0.514367 0.270E-02 0.012081 0.674E-04 4686.9151
|
|
255 -247.577642 0.413E-03 0.513988 0.268E-02 0.012073 0.671E-04 4689.3792
|
|
257 -247.577611 0.411E-03 0.513800 0.266E-02 0.012068 0.667E-04 4692.0537
|
|
258 -247.577592 0.410E-03 0.513659 0.265E-02 0.012065 0.665E-04 4706.6966
|
|
259 -247.577574 0.408E-03 0.513533 0.265E-02 0.012063 0.663E-04 4732.4016
|
|
263 -247.577596 0.402E-03 0.513623 0.261E-02 0.012067 0.653E-04 4749.9424
|
|
266 -247.577611 0.400E-03 0.513695 0.259E-02 0.012069 0.650E-04 4768.6254
|
|
268 -247.577546 0.400E-03 0.513258 0.259E-02 0.012059 0.650E-04 4771.1862
|
|
269 -247.577535 0.399E-03 0.513180 0.258E-02 0.012057 0.647E-04 4794.9202
|
|
272 -247.577571 0.396E-03 0.513402 0.256E-02 0.012063 0.644E-04 4813.3913
|
|
277 -247.577480 0.392E-03 0.512793 0.254E-02 0.012049 0.637E-04 4820.9792
|
|
278 -247.577485 0.391E-03 0.512823 0.253E-02 0.012050 0.635E-04 4847.4592
|
|
283 -247.577460 0.394E-03 0.512700 0.255E-02 0.012045 0.639E-04 4855.6448
|
|
284 -247.577438 0.392E-03 0.512500 0.254E-02 0.012043 0.638E-04 4870.9613
|
|
288 -247.577456 0.390E-03 0.512645 0.253E-02 0.012045 0.634E-04 4905.9591
|
|
294 -247.577477 0.385E-03 0.512812 0.249E-02 0.012048 0.626E-04 4914.4885
|
|
296 -247.577492 0.385E-03 0.512967 0.249E-02 0.012049 0.625E-04 4920.9350
|
|
297 -247.577475 0.384E-03 0.512855 0.248E-02 0.012047 0.623E-04 5090.7094
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.205574191826722E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 49.969360 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9464.771603 s ] [ CPU TIME: 316489.485009 s ] <<<<< ..
|
|
|
|
* Number of generators 83885986
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 49.969368 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9466.495134 s ] [ CPU TIME: 316491.208360 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885986
|
|
* pt2_n_tasks_max 870
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9511.874503 s ] [ CPU TIME: 321376.781457 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9511.887880 s ] [ CPU TIME: 321378.484430 s ] <<<<< ..
|
|
|
|
|
|
Summary at N_det = 83886080
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -247.50043088
|
|
# PT2 -0.07709572 0.00038158
|
|
# rPT2 -0.07617735 0.00037704
|
|
#
|
|
# E+PT2 -247.57752661 0.00038158
|
|
# E+rPT2 -247.57660823 0.00037704
|
|
# ============ =============================
|
|
|
|
N_det = 83886080
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.961267921170239E-003
|
|
E = -247.500430882962
|
|
Variance = 0.513157527642437 +/- 2.467177302915850E-003
|
|
PT norm = 0.109798642606670 +/- 2.822481415196119E-004
|
|
PT2 = -7.709572450689872E-002 +/- 3.815830631137156E-004
|
|
rPT2 = -7.617735003486094E-002 +/- 3.770375951728279E-004
|
|
E+PT2 = -247.577526607469 +/- 3.815830631137156E-004
|
|
E+rPT2 = -247.576608232997 +/- 3.770375951728279E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9511.899536 s ] [ CPU TIME: 321379.964136 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 = 206.521977569841
|
|
Ven = -988.949552976146
|
|
Vee = 287.613615055780
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.313529467563
|
|
|
|
|
|
Wall time: 2:42:53
|
|
|