2428 lines
179 KiB
Plaintext
2428 lines
179 KiB
Plaintext
Master : irene4385
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Slaves : irene4389,irene4395,irene5315,irene5323,irene4386,irene5303,irene5316,irene6153,irene6222
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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 tetrazine_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 24/06/2021 22:41:27
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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 : tetrazine_opt
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Task server running : tcp://10.131.2.26:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.041861 s ] <<<<< ..
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* mo_num 94
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MO map initialized: 9970345
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018612 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043548 s ] [ CPU TIME: 0.264772 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047434 s ] [ CPU TIME: 0.753979 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 : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051654 s ] [ CPU TIME: 1.289730 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063153 s ] [ CPU TIME: 2.750545 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067457 s ] [ CPU TIME: 3.293505 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068192 s ] [ CPU TIME: 3.386961 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071494 s ] [ CPU TIME: 3.792029 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072178 s ] [ CPU TIME: 3.879339 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076757 s ] [ CPU TIME: 4.396892 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081229 s ] [ CPU TIME: 4.911678 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082433 s ] [ CPU TIME: 5.065159 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085517 s ] [ CPU TIME: 5.450310 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021984 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148993 s ] [ CPU TIME: 9.419504 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022179 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.151541 s ] [ CPU TIME: 9.748765 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.154610 s ] [ CPU TIME: 10.139425 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157920 s ] [ CPU TIME: 10.559080 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160565 s ] [ CPU TIME: 10.896880 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 1.260543
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C 6.000000 0.000000 0.000000 -1.260543
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N 7.000000 0.000000 1.194211 0.661330
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N 7.000000 0.000000 -1.194211 0.661330
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N 7.000000 0.000000 1.194211 -0.661330
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N 7.000000 0.000000 -1.194211 -0.661330
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H 1.000000 0.000000 0.000000 2.338174
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H 1.000000 0.000000 0.000000 -2.338174
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0776 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 73.1072196960449 MB
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Number of AO integrals : 6529765
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cpu time : 288.183763000000 s
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wall time : 2.45095610618591 s ( x 117.580140367532 )
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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 : 0.126785 GB ] [ VIRT MEM : 8.943726 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.516353 s ] [ CPU TIME: 291.245710 s ] <<<<< ..
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Read mo_coef
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Buffers : 29.37022 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.582663 s ] [ CPU TIME: 298.101492 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.583389 s ] [ CPU TIME: 298.197446 s ] <<<<< ..
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2.000000 % in 3.24245190620422 s 190.150753021240 MB
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Molecular integrals provided:
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Size of MO map 190.149932861328 MB
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Number of MO integrals: 9967352
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cpu time : 362.489198000000 s
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wall time : 3.98249506950378 s ( x 91.0206269370638 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.505164 s ] [ CPU TIME: 654.536526 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.513439 s ] [ CPU TIME: 655.588816 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 20971520
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.542259 s ] [ CPU TIME: 659.249760 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.935253 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.542984 s ] [ CPU TIME: 659.343095 s ] <<<<< ..
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* Dimension of the psi arrays 20971520
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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 : 2.190365 GB ] [ VIRT MEM : 11.014313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 100.176381 s ] [ CPU TIME: 1489.776999 s ] <<<<< ..
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Read psi_coef 20971520 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 121.087682 s ] [ CPU TIME: 1687.151230 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 121.088307 s ] [ CPU TIME: 1687.151516 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 121.088902 s ] [ CPU TIME: 1687.151769 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1009693
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* Number of unique beta determinants 1009643
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 6.573112 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.342373 s ] [ CPU TIME: 2744.902723 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.343131 s ] [ CPU TIME: 2744.955196 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.434157 s ] [ CPU TIME: 2747.099934 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.584081 s ] [ CPU TIME: 2766.084609 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.584788 s ] [ CPU TIME: 2766.178494 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 6.587440 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 143.675930 s ] [ CPU TIME: 2777.824000 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 : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.890307 s ] [ CPU TIME: 3356.351804 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.890622 s ] [ CPU TIME: 3356.396572 s ] <<<<< ..
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* Nuclear repulsion energy 212.8576743830178
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.891374 s ] [ CPU TIME: 3356.491554 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 7.558407 GB ] [ VIRT MEM : 17.642876 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 505.808855 s ] [ CPU TIME: 3382.197631 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.559631 GB ] [ VIRT MEM : 17.643009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 506.293728 s ] [ CPU TIME: 3405.245155 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.414164 s ] [ CPU TIME: 3488.394632 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.414873 s ] [ CPU TIME: 3488.394931 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.415496 s ] [ CPU TIME: 3488.395188 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.416077 s ] [ CPU TIME: 3488.395438 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.416657 s ] [ CPU TIME: 3488.395680 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.418129 s ] [ CPU TIME: 3488.396146 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.418728 s ] [ CPU TIME: 3488.396406 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.419315 s ] [ CPU TIME: 3488.396668 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.432547 s ] [ CPU TIME: 3490.066827 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.433277 s ] [ CPU TIME: 3490.163500 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.436433 s ] [ CPU TIME: 3490.564694 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.003769 GB ] [ VIRT MEM : 19.194271 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.623647 s ] [ CPU TIME: 3513.936130 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.839335 s ] [ CPU TIME: 3541.510398 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.900229 s ] [ CPU TIME: 3549.248425 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.933512 s ] [ CPU TIME: 3553.478159 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 510.933764 s ] [ CPU TIME: 3553.511338 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 20971520
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* Number of threads for diagonalization 128
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* Memory(Gb) 34.67495550960302
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -295.5145155229 0.002987 0.578E-10
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1 -295.5145155231 0.002987 0.205E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 22.609566 GB ] [ VIRT MEM : 45.044250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1162.579109 s ] [ CPU TIME: 4939.194656 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.015762 GB ] [ VIRT MEM : 19.260540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1163.325187 s ] [ CPU TIME: 4939.939133 s ] <<<<< ..
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* Energy of state 1 -295.5145155230721
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* S^2 of state 1 0.2987112303131200E-02
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* Saved determinants 20971520
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 8.219315 GB ] [ VIRT MEM : 18.463165 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1303.408239 s ] [ CPU TIME: 5901.698440 s ] <<<<< ..
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* Number of generators 20971438
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 9.000622 GB ] [ VIRT MEM : 19.245399 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1304.189308 s ] [ CPU TIME: 5904.026518 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1304.419977 s ] [ CPU TIME: 5933.501957 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1304.423230 s ] [ CPU TIME: 5933.921852 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.211563 GB ] [ VIRT MEM : 19.319290 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1315.436218 s ] [ CPU TIME: 6138.135605 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971438
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 12.028797 GB ] [ VIRT MEM : 22.133282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1316.752564 s ] [ CPU TIME: 6164.354774 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -295.5145155230721
|
|
|
|
.. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1328.600790 s ] [ CPU TIME: 7315.521973 s ] <<<<< ..
|
|
|
|
* Number of generators 20971438
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1329.038054 s ] [ CPU TIME: 7315.959101 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971438
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 21537110
|
|
* Number of fragmented tasks 10471
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 47.17723233349621
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 88
|
|
Active MOs:
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.118382 GB ] [ VIRT MEM : 53.621117 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1380.979020 s ] [ CPU TIME: 8461.082520 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.159866 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1393.043620 s ] [ CPU TIME: 9942.332919 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.161720 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1393.044635 s ] [ CPU TIME: 9942.469053 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.163544 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1393.045934 s ] [ CPU TIME: 9942.634636 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 50.164898 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1393.046784 s ] [ CPU TIME: 9942.748221 s ] <<<<< ..
|
|
|
|
3 -295.557995 0.638E-02 0.356522 0.555E-01 0.005581 0.753E-03 2035.7634
|
|
4 -295.557600 0.430E-02 0.355839 0.372E-01 0.005504 0.512E-03 2453.5035
|
|
5 -295.557144 0.329E-02 0.350247 0.288E-01 0.005473 0.388E-03 2808.1897
|
|
6 -295.555476 0.318E-02 0.334402 0.286E-01 0.005289 0.368E-03 3186.8376
|
|
7 -295.556395 0.283E-02 0.339519 0.245E-01 0.005439 0.346E-03 3402.2539
|
|
8 -295.556152 0.245E-02 0.336842 0.213E-01 0.005418 0.298E-03 3722.9390
|
|
9 -295.555645 0.221E-02 0.332444 0.192E-01 0.005357 0.269E-03 3989.9971
|
|
10 -295.555819 0.198E-02 0.334609 0.173E-01 0.005374 0.241E-03 4049.6851
|
|
11 -295.556363 0.187E-02 0.341064 0.169E-01 0.005427 0.223E-03 4095.9764
|
|
12 -295.555882 0.177E-02 0.336833 0.160E-01 0.005367 0.212E-03 4190.0283
|
|
13 -295.556486 0.174E-02 0.342405 0.158E-01 0.005434 0.207E-03 4252.4689
|
|
14 -295.556710 0.162E-02 0.343262 0.146E-01 0.005475 0.196E-03 4436.4990
|
|
15 -295.556580 0.151E-02 0.340903 0.138E-01 0.005478 0.182E-03 4561.7230
|
|
16 -295.555895 0.158E-02 0.334727 0.143E-01 0.005398 0.188E-03 4595.7943
|
|
17 -295.556067 0.149E-02 0.335972 0.135E-01 0.005421 0.178E-03 4631.0032
|
|
18 -295.555646 0.147E-02 0.332391 0.132E-01 0.005369 0.176E-03 4697.7062
|
|
19 -295.555414 0.141E-02 0.330524 0.127E-01 0.005337 0.169E-03 4866.4779
|
|
20 -295.555308 0.134E-02 0.330048 0.120E-01 0.005317 0.162E-03 5034.4151
|
|
21 -295.555041 0.130E-02 0.328021 0.116E-01 0.005282 0.158E-03 5045.6573
|
|
22 -295.554578 0.132E-02 0.324087 0.118E-01 0.005224 0.161E-03 5105.8919
|
|
23 -295.554587 0.127E-02 0.324758 0.113E-01 0.005217 0.154E-03 5142.9287
|
|
24 -295.554579 0.121E-02 0.325029 0.108E-01 0.005211 0.148E-03 5224.9482
|
|
25 -295.554369 0.118E-02 0.323265 0.105E-01 0.005184 0.144E-03 5284.3733
|
|
26 -295.554364 0.113E-02 0.323341 0.101E-01 0.005181 0.139E-03 5297.7975
|
|
27 -295.554569 0.111E-02 0.325182 0.987E-02 0.005206 0.136E-03 5461.6803
|
|
28 -295.554625 0.107E-02 0.326456 0.960E-02 0.005203 0.131E-03 5561.2371
|
|
29 -295.554457 0.105E-02 0.325249 0.934E-02 0.005181 0.128E-03 5655.9507
|
|
30 -295.554314 0.102E-02 0.323704 0.915E-02 0.005168 0.125E-03 5772.4517
|
|
31 -295.554476 0.100E-02 0.325415 0.904E-02 0.005183 0.121E-03 5813.2716
|
|
32 -295.554591 0.977E-03 0.326400 0.880E-02 0.005196 0.118E-03 5898.8667
|
|
33 -295.554630 0.948E-03 0.326331 0.853E-02 0.005206 0.115E-03 5925.9798
|
|
34 -295.554416 0.945E-03 0.324368 0.851E-02 0.005181 0.114E-03 5998.4551
|
|
35 -295.554346 0.919E-03 0.323578 0.829E-02 0.005176 0.111E-03 6041.6341
|
|
36 -295.554431 0.896E-03 0.324163 0.808E-02 0.005189 0.109E-03 6086.0374
|
|
37 -295.554458 0.872E-03 0.324463 0.786E-02 0.005191 0.106E-03 6139.3685
|
|
38 -295.554479 0.849E-03 0.324452 0.765E-02 0.005196 0.103E-03 6175.9000
|
|
39 -295.554497 0.827E-03 0.324731 0.745E-02 0.005196 0.100E-03 6222.0429
|
|
40 -295.554543 0.809E-03 0.324941 0.728E-02 0.005205 0.982E-04 6231.2767
|
|
41 -295.554500 0.790E-03 0.324713 0.711E-02 0.005197 0.960E-04 6284.9231
|
|
42 -295.554344 0.786E-03 0.323283 0.708E-02 0.005179 0.954E-04 6335.6840
|
|
43 -295.554329 0.768E-03 0.323178 0.691E-02 0.005176 0.933E-04 6388.4809
|
|
44 -295.554224 0.758E-03 0.322210 0.682E-02 0.005165 0.919E-04 6403.8049
|
|
45 -295.554229 0.741E-03 0.321970 0.667E-02 0.005170 0.900E-04 6426.8873
|
|
46 -295.554183 0.726E-03 0.321513 0.654E-02 0.005166 0.881E-04 6448.3568
|
|
47 -295.554181 0.710E-03 0.321623 0.640E-02 0.005163 0.863E-04 6498.4698
|
|
48 -295.554273 0.702E-03 0.322592 0.634E-02 0.005171 0.850E-04 6514.1625
|
|
49 -295.554237 0.688E-03 0.322361 0.621E-02 0.005166 0.834E-04 6548.3645
|
|
50 -295.554242 0.675E-03 0.322369 0.610E-02 0.005167 0.818E-04 6588.1227
|
|
51 -295.554198 0.663E-03 0.321894 0.599E-02 0.005163 0.803E-04 6627.7754
|
|
52 -295.554205 0.650E-03 0.321883 0.588E-02 0.005164 0.787E-04 6661.2597
|
|
53 -295.554290 0.646E-03 0.323249 0.595E-02 0.005167 0.775E-04 6678.1842
|
|
54 -295.554310 0.634E-03 0.323711 0.585E-02 0.005166 0.761E-04 6716.5462
|
|
55 -295.554372 0.626E-03 0.324133 0.576E-02 0.005175 0.752E-04 6723.6281
|
|
56 -295.554470 0.622E-03 0.325025 0.573E-02 0.005186 0.746E-04 6753.1559
|
|
58 -295.554399 0.603E-03 0.324664 0.555E-02 0.005175 0.725E-04 6781.9355
|
|
60 -295.554330 0.590E-03 0.324208 0.541E-02 0.005163 0.710E-04 6811.2151
|
|
61 -295.554290 0.581E-03 0.323955 0.533E-02 0.005157 0.701E-04 6844.0202
|
|
62 -295.554376 0.578E-03 0.324609 0.528E-02 0.005168 0.700E-04 6870.9271
|
|
63 -295.554363 0.569E-03 0.324339 0.521E-02 0.005169 0.688E-04 6897.9749
|
|
65 -295.554412 0.555E-03 0.324703 0.506E-02 0.005175 0.671E-04 6935.1303
|
|
67 -295.554420 0.542E-03 0.324606 0.493E-02 0.005178 0.657E-04 6960.0265
|
|
68 -295.554536 0.546E-03 0.325699 0.498E-02 0.005191 0.659E-04 6986.5207
|
|
69 -295.554516 0.539E-03 0.325590 0.491E-02 0.005188 0.650E-04 7020.8504
|
|
70 -295.554459 0.534E-03 0.324985 0.487E-02 0.005182 0.644E-04 7028.6927
|
|
71 -295.554388 0.531E-03 0.324379 0.485E-02 0.005173 0.641E-04 7048.2826
|
|
73 -295.554489 0.529E-03 0.325523 0.485E-02 0.005182 0.634E-04 7074.7669
|
|
74 -295.554393 0.532E-03 0.324671 0.487E-02 0.005171 0.637E-04 7121.5654
|
|
75 -295.554521 0.540E-03 0.325981 0.498E-02 0.005183 0.641E-04 7138.2823
|
|
76 -295.554509 0.533E-03 0.325881 0.492E-02 0.005182 0.632E-04 7171.2651
|
|
77 -295.554514 0.526E-03 0.325830 0.485E-02 0.005184 0.624E-04 7197.4340
|
|
78 -295.554614 0.529E-03 0.326870 0.490E-02 0.005195 0.626E-04 7225.9251
|
|
80 -295.554540 0.518E-03 0.326371 0.479E-02 0.005184 0.617E-04 7271.1177
|
|
81 -295.554517 0.513E-03 0.326129 0.475E-02 0.005182 0.610E-04 7290.2045
|
|
82 -295.554492 0.508E-03 0.325737 0.471E-02 0.005181 0.602E-04 7314.9054
|
|
84 -295.554469 0.496E-03 0.325262 0.461E-02 0.005182 0.589E-04 7347.8295
|
|
85 -295.554426 0.492E-03 0.324731 0.459E-02 0.005179 0.582E-04 7379.9896
|
|
86 -295.554526 0.497E-03 0.325489 0.460E-02 0.005192 0.591E-04 7405.7223
|
|
87 -295.554444 0.498E-03 0.324806 0.460E-02 0.005182 0.594E-04 7436.2374
|
|
89 -295.554541 0.492E-03 0.325783 0.454E-02 0.005192 0.586E-04 7468.8671
|
|
90 -295.554490 0.489E-03 0.325302 0.452E-02 0.005186 0.582E-04 7473.9408
|
|
91 -295.554496 0.484E-03 0.325386 0.447E-02 0.005186 0.575E-04 7520.9113
|
|
92 -295.554549 0.481E-03 0.325771 0.444E-02 0.005194 0.574E-04 7523.7645
|
|
93 -295.554564 0.476E-03 0.325889 0.439E-02 0.005196 0.568E-04 7559.4576
|
|
94 -295.554535 0.472E-03 0.325702 0.435E-02 0.005191 0.564E-04 7563.5793
|
|
95 -295.554499 0.468E-03 0.325420 0.430E-02 0.005187 0.560E-04 7569.3389
|
|
96 -295.554505 0.463E-03 0.325432 0.426E-02 0.005188 0.555E-04 7600.4155
|
|
97 -295.554488 0.459E-03 0.325299 0.422E-02 0.005186 0.549E-04 7638.4449
|
|
98 -295.554492 0.454E-03 0.325477 0.418E-02 0.005185 0.544E-04 7651.9530
|
|
99 -295.554531 0.451E-03 0.325873 0.415E-02 0.005189 0.540E-04 7655.4607
|
|
100 -295.554548 0.447E-03 0.325928 0.411E-02 0.005192 0.535E-04 7671.6679
|
|
101 -295.554515 0.444E-03 0.325705 0.408E-02 0.005187 0.532E-04 7686.4446
|
|
103 -295.554553 0.446E-03 0.326037 0.409E-02 0.005191 0.534E-04 7724.3098
|
|
104 -295.554588 0.444E-03 0.326413 0.408E-02 0.005194 0.530E-04 7761.4708
|
|
105 -295.554612 0.441E-03 0.326697 0.405E-02 0.005196 0.526E-04 7793.8634
|
|
107 -295.554631 0.433E-03 0.326810 0.399E-02 0.005199 0.516E-04 7811.6648
|
|
109 -295.554739 0.436E-03 0.327817 0.402E-02 0.005210 0.517E-04 7829.7598
|
|
110 -295.554848 0.446E-03 0.328663 0.408E-02 0.005225 0.532E-04 7849.7374
|
|
111 -295.554865 0.442E-03 0.328748 0.404E-02 0.005227 0.528E-04 7883.5465
|
|
112 -295.554819 0.440E-03 0.328309 0.402E-02 0.005222 0.526E-04 7899.8754
|
|
113 -295.554789 0.437E-03 0.328017 0.400E-02 0.005219 0.522E-04 7917.2919
|
|
114 -295.554745 0.436E-03 0.327669 0.398E-02 0.005213 0.520E-04 7948.3227
|
|
115 -295.554743 0.432E-03 0.327679 0.394E-02 0.005212 0.516E-04 7971.8879
|
|
117 -295.554758 0.426E-03 0.327787 0.389E-02 0.005214 0.509E-04 7987.3833
|
|
118 -295.554735 0.423E-03 0.327586 0.386E-02 0.005211 0.506E-04 8006.0088
|
|
120 -295.554788 0.418E-03 0.327999 0.381E-02 0.005218 0.500E-04 8036.1324
|
|
121 -295.554850 0.419E-03 0.328609 0.383E-02 0.005224 0.499E-04 8064.7484
|
|
122 -295.554842 0.415E-03 0.328511 0.379E-02 0.005223 0.495E-04 8076.1313
|
|
123 -295.554826 0.412E-03 0.328433 0.376E-02 0.005220 0.492E-04 8117.1693
|
|
124 -295.554870 0.411E-03 0.328945 0.376E-02 0.005224 0.489E-04 8152.9297
|
|
125 -295.554887 0.408E-03 0.328994 0.373E-02 0.005227 0.486E-04 8182.7605
|
|
126 -295.554942 0.408E-03 0.329488 0.373E-02 0.005233 0.487E-04 8209.6291
|
|
128 -295.554950 0.403E-03 0.329548 0.369E-02 0.005234 0.479E-04 8251.2372
|
|
129 -295.554997 0.402E-03 0.329974 0.369E-02 0.005240 0.479E-04 8271.1115
|
|
132 -295.555044 0.398E-03 0.330378 0.364E-02 0.005245 0.473E-04 8295.8315
|
|
133 -295.555053 0.395E-03 0.330449 0.362E-02 0.005246 0.470E-04 8305.4921
|
|
135 -295.555145 0.395E-03 0.331298 0.361E-02 0.005256 0.470E-04 8338.8647
|
|
136 -295.555133 0.392E-03 0.331175 0.359E-02 0.005255 0.466E-04 8362.1729
|
|
137 -295.555153 0.390E-03 0.331288 0.357E-02 0.005258 0.464E-04 8391.6616
|
|
138 -295.555151 0.387E-03 0.331352 0.354E-02 0.005257 0.461E-04 8420.7929
|
|
139 -295.555126 0.385E-03 0.331082 0.352E-02 0.005255 0.458E-04 8426.6508
|
|
141 -295.555174 0.382E-03 0.331405 0.349E-02 0.005262 0.454E-04 8450.5767
|
|
142 -295.555220 0.382E-03 0.331834 0.349E-02 0.005267 0.454E-04 8479.7217
|
|
143 -295.555211 0.379E-03 0.331777 0.347E-02 0.005266 0.451E-04 8511.8716
|
|
144 -295.555189 0.377E-03 0.331575 0.345E-02 0.005263 0.449E-04 8515.9113
|
|
145 -295.555184 0.375E-03 0.331457 0.343E-02 0.005263 0.446E-04 8534.6337
|
|
146 -295.555177 0.372E-03 0.331372 0.340E-02 0.005263 0.443E-04 8540.6828
|
|
147 -295.555187 0.370E-03 0.331449 0.338E-02 0.005264 0.440E-04 8568.2201
|
|
148 -295.555164 0.368E-03 0.331226 0.337E-02 0.005261 0.438E-04 8600.4229
|
|
149 -295.555169 0.365E-03 0.331320 0.334E-02 0.005262 0.435E-04 8626.0967
|
|
150 -295.555187 0.363E-03 0.331458 0.333E-02 0.005264 0.432E-04 8629.4780
|
|
151 -295.555171 0.361E-03 0.331306 0.331E-02 0.005262 0.430E-04 8647.4391
|
|
152 -295.555164 0.359E-03 0.331204 0.329E-02 0.005261 0.427E-04 8676.7095
|
|
153 -295.555126 0.359E-03 0.330888 0.328E-02 0.005257 0.427E-04 8715.0134
|
|
154 -295.555137 0.357E-03 0.330962 0.326E-02 0.005258 0.424E-04 8752.4721
|
|
155 -295.555197 0.359E-03 0.331473 0.328E-02 0.005266 0.428E-04 8766.0268
|
|
156 -295.555202 0.357E-03 0.331458 0.326E-02 0.005267 0.425E-04 8779.6993
|
|
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|
|
1475 -295.554888 0.113E-03 0.328200 0.104E-02 0.005237 0.133E-04 16092.8583
|
|
1481 -295.554878 0.113E-03 0.328114 0.104E-02 0.005236 0.132E-04 16106.7714
|
|
1488 -295.554883 0.112E-03 0.328144 0.103E-02 0.005237 0.132E-04 16121.1633
|
|
1489 -295.554883 0.112E-03 0.328146 0.103E-02 0.005237 0.132E-04 16131.1022
|
|
1495 -295.554876 0.112E-03 0.328099 0.103E-02 0.005236 0.131E-04 16136.0242
|
|
1503 -295.554882 0.112E-03 0.328138 0.103E-02 0.005237 0.131E-04 16155.5843
|
|
1506 -295.554882 0.112E-03 0.328134 0.103E-02 0.005237 0.131E-04 16160.8950
|
|
1516 -295.554892 0.110E-03 0.328246 0.102E-02 0.005238 0.130E-04 16177.2438
|
|
1517 -295.554893 0.110E-03 0.328269 0.102E-02 0.005238 0.129E-04 16181.5175
|
|
1524 -295.554903 0.110E-03 0.328366 0.101E-02 0.005239 0.129E-04 16194.7512
|
|
1530 -295.554902 0.110E-03 0.328340 0.101E-02 0.005239 0.129E-04 16208.1355
|
|
1535 -295.554897 0.110E-03 0.328286 0.101E-02 0.005239 0.129E-04 16218.1434
|
|
1538 -295.554897 0.109E-03 0.328283 0.101E-02 0.005239 0.128E-04 16222.1481
|
|
1548 -295.554902 0.109E-03 0.328348 0.101E-02 0.005239 0.128E-04 16244.6067
|
|
1551 -295.554897 0.109E-03 0.328312 0.101E-02 0.005238 0.128E-04 16253.2540
|
|
1559 -295.554903 0.109E-03 0.328378 0.100E-02 0.005239 0.127E-04 16264.6594
|
|
1562 -295.554899 0.108E-03 0.328329 0.100E-02 0.005238 0.127E-04 16269.9139
|
|
1569 -295.554905 0.108E-03 0.328394 0.999E-03 0.005239 0.127E-04 16279.9612
|
|
1576 -295.554902 0.108E-03 0.328383 0.995E-03 0.005239 0.126E-04 16299.0258
|
|
1582 -295.554900 0.108E-03 0.328344 0.993E-03 0.005239 0.126E-04 16316.9354
|
|
1597 -295.554886 0.107E-03 0.328196 0.987E-03 0.005237 0.125E-04 16332.8006
|
|
1601 -295.554884 0.107E-03 0.328169 0.985E-03 0.005237 0.125E-04 16338.7422
|
|
1608 -295.554888 0.106E-03 0.328200 0.982E-03 0.005238 0.125E-04 16351.8722
|
|
1611 -295.554887 0.106E-03 0.328192 0.981E-03 0.005237 0.125E-04 16357.7523
|
|
1614 -295.554890 0.106E-03 0.328229 0.980E-03 0.005238 0.124E-04 16366.8700
|
|
1621 -295.554876 0.106E-03 0.328096 0.977E-03 0.005236 0.124E-04 16385.4773
|
|
1629 -295.554876 0.105E-03 0.328105 0.973E-03 0.005236 0.124E-04 16394.8281
|
|
1632 -295.554882 0.105E-03 0.328181 0.974E-03 0.005237 0.124E-04 16401.6812
|
|
1633 -295.554880 0.105E-03 0.328170 0.973E-03 0.005236 0.124E-04 16412.9851
|
|
1643 -295.554883 0.105E-03 0.328212 0.969E-03 0.005237 0.123E-04 16421.8983
|
|
1646 -295.554899 0.105E-03 0.328359 0.972E-03 0.005238 0.123E-04 16426.3337
|
|
1652 -295.554891 0.105E-03 0.328296 0.970E-03 0.005237 0.123E-04 16444.6351
|
|
1656 -295.554877 0.105E-03 0.328160 0.970E-03 0.005236 0.123E-04 16446.5279
|
|
1661 -295.554879 0.105E-03 0.328173 0.968E-03 0.005236 0.123E-04 16457.7073
|
|
1671 -295.554874 0.104E-03 0.328117 0.964E-03 0.005236 0.122E-04 16478.5111
|
|
1677 -295.554871 0.104E-03 0.328088 0.961E-03 0.005235 0.122E-04 16482.8113
|
|
1681 -295.554878 0.104E-03 0.328166 0.960E-03 0.005236 0.122E-04 16488.4107
|
|
1686 -295.554878 0.104E-03 0.328169 0.959E-03 0.005236 0.122E-04 16499.5734
|
|
1691 -295.554882 0.104E-03 0.328211 0.957E-03 0.005236 0.122E-04 16517.2127
|
|
1704 -295.554886 0.103E-03 0.328253 0.952E-03 0.005237 0.121E-04 16530.1078
|
|
1715 -295.554899 0.102E-03 0.328374 0.947E-03 0.005238 0.120E-04 16540.4216
|
|
1733 -295.554895 0.102E-03 0.328327 0.941E-03 0.005238 0.119E-04 16555.3278
|
|
1742 -295.554893 0.101E-03 0.328330 0.937E-03 0.005237 0.119E-04 16563.3955
|
|
1748 -295.554887 0.101E-03 0.328287 0.935E-03 0.005236 0.118E-04 16572.5661
|
|
1756 -295.554881 0.101E-03 0.328252 0.932E-03 0.005235 0.118E-04 16579.3003
|
|
1770 -295.554868 0.100E-03 0.328135 0.928E-03 0.005234 0.118E-04 16592.8355
|
|
1786 -295.554852 0.998E-04 0.327997 0.923E-03 0.005232 0.117E-04 16596.3617
|
|
1794 -295.554852 0.997E-04 0.327991 0.921E-03 0.005232 0.117E-04 16599.8594
|
|
1812 -295.554874 0.993E-04 0.328192 0.917E-03 0.005235 0.116E-04 16613.1589
|
|
1813 -295.554876 0.992E-04 0.328206 0.917E-03 0.005235 0.116E-04 16620.8997
|
|
1846 -295.554878 0.981E-04 0.328228 0.907E-03 0.005235 0.115E-04 16638.1623
|
|
1856 -295.554870 0.977E-04 0.328154 0.903E-03 0.005234 0.114E-04 16645.5850
|
|
1868 -295.554865 0.975E-04 0.328109 0.900E-03 0.005233 0.114E-04 16658.0680
|
|
1877 -295.554858 0.973E-04 0.328036 0.900E-03 0.005233 0.114E-04 16674.5415
|
|
1895 -295.554858 0.967E-04 0.328037 0.894E-03 0.005233 0.113E-04 16678.5051
|
|
1899 -295.554855 0.966E-04 0.328008 0.892E-03 0.005232 0.113E-04 16680.8030
|
|
1904 -295.554854 0.964E-04 0.328007 0.890E-03 0.005232 0.113E-04 16690.3022
|
|
1923 -295.554877 0.963E-04 0.328219 0.890E-03 0.005235 0.113E-04 16706.1804
|
|
1933 -295.554876 0.951E-04 0.328234 0.882E-03 0.005234 0.111E-04 16712.7861
|
|
1958 -295.554882 0.944E-04 0.328284 0.875E-03 0.005235 0.110E-04 16721.6592
|
|
1968 -295.554880 0.942E-04 0.328249 0.873E-03 0.005235 0.110E-04 16726.9095
|
|
1986 -295.554884 0.939E-04 0.328289 0.870E-03 0.005236 0.110E-04 16752.9981
|
|
2010 -295.554872 0.933E-04 0.328209 0.865E-03 0.005234 0.109E-04 16758.3105
|
|
2015 -295.554870 0.931E-04 0.328181 0.863E-03 0.005234 0.109E-04 16761.8872
|
|
2018 -295.554866 0.930E-04 0.328141 0.862E-03 0.005233 0.109E-04 16765.3480
|
|
2032 -295.554867 0.926E-04 0.328150 0.858E-03 0.005233 0.108E-04 16773.4124
|
|
2054 -295.554872 0.922E-04 0.328202 0.853E-03 0.005234 0.108E-04 16790.0723
|
|
2059 -295.554870 0.919E-04 0.328169 0.851E-03 0.005234 0.107E-04 16795.8283
|
|
2062 -295.554867 0.919E-04 0.328143 0.851E-03 0.005233 0.107E-04 16797.7385
|
|
2074 -295.554855 0.917E-04 0.328060 0.849E-03 0.005232 0.107E-04 16815.6180
|
|
2118 -295.554875 0.908E-04 0.328296 0.842E-03 0.005233 0.106E-04 16844.9522
|
|
2130 -295.554884 0.907E-04 0.328375 0.841E-03 0.005234 0.106E-04 16858.8488
|
|
2146 -295.554878 0.904E-04 0.328314 0.838E-03 0.005234 0.106E-04 16866.8486
|
|
2169 -295.554870 0.898E-04 0.328230 0.833E-03 0.005233 0.105E-04 16882.9264
|
|
2177 -295.554865 0.895E-04 0.328196 0.831E-03 0.005232 0.104E-04 16887.6287
|
|
2206 -295.554868 0.879E-04 0.328241 0.817E-03 0.005233 0.103E-04 16912.9795
|
|
2243 -295.554843 0.871E-04 0.328019 0.809E-03 0.005230 0.102E-04 16933.9641
|
|
2255 -295.554841 0.868E-04 0.327990 0.806E-03 0.005230 0.101E-04 16935.8774
|
|
2266 -295.554844 0.866E-04 0.328019 0.803E-03 0.005230 0.101E-04 16947.2559
|
|
2277 -295.554836 0.863E-04 0.327946 0.801E-03 0.005229 0.101E-04 16952.0995
|
|
2300 -295.554831 0.859E-04 0.327909 0.797E-03 0.005228 0.100E-04 16972.6937
|
|
2305 -295.554832 0.857E-04 0.327914 0.795E-03 0.005229 0.100E-04 16973.7716
|
|
2335 -295.554824 0.853E-04 0.327826 0.790E-03 0.005228 0.996E-05 16998.5701
|
|
2370 -295.554831 0.845E-04 0.327907 0.783E-03 0.005229 0.988E-05 17015.5068
|
|
2373 -295.554831 0.844E-04 0.327912 0.782E-03 0.005228 0.987E-05 17021.0551
|
|
2376 -295.554833 0.845E-04 0.327925 0.782E-03 0.005229 0.988E-05 17030.8505
|
|
2397 -295.554832 0.842E-04 0.327896 0.780E-03 0.005229 0.985E-05 17046.1148
|
|
2425 -295.554845 0.836E-04 0.328004 0.774E-03 0.005230 0.977E-05 17054.3925
|
|
2427 -295.554843 0.835E-04 0.327988 0.774E-03 0.005230 0.977E-05 17060.3157
|
|
2460 -295.554843 0.829E-04 0.327967 0.768E-03 0.005230 0.969E-05 17062.8317
|
|
2462 -295.554845 0.828E-04 0.327995 0.768E-03 0.005231 0.968E-05 17091.1849
|
|
2489 -295.554854 0.824E-04 0.328079 0.764E-03 0.005232 0.964E-05 17109.8374
|
|
2510 -295.554861 0.820E-04 0.328135 0.760E-03 0.005232 0.959E-05 17120.4039
|
|
2512 -295.554862 0.820E-04 0.328155 0.760E-03 0.005233 0.959E-05 17127.0364
|
|
2533 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17131.3996
|
|
2534 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17174.7279
|
|
2635 -295.554866 0.788E-04 0.328158 0.730E-03 0.005233 0.922E-05 17179.4552
|
|
2642 -295.554865 0.786E-04 0.328157 0.729E-03 0.005233 0.920E-05 17180.9539
|
|
2647 -295.554864 0.785E-04 0.328142 0.728E-03 0.005233 0.919E-05 17182.2345
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
5.232935591962815E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 14.359951 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18598.300547 s ] [ CPU TIME: 2195463.254411 s ] <<<<< ..
|
|
|
|
* Number of generators 20971438
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.359962 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18598.786553 s ] [ CPU TIME: 2195463.740193 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971438
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9672534842315423
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -295.51451552
|
|
# PT2 -0.04034626 0.00007836
|
|
# rPT2 -0.04013623 0.00007795
|
|
#
|
|
# E+PT2 -295.55486178 0.00007836
|
|
# E+rPT2 -295.55465175 0.00007795
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.987112303131200E-003
|
|
E = -295.514515523072
|
|
Variance = 0.328126381080907 +/- 7.262717077358605E-004
|
|
PT norm = 7.233903228522492E-002 +/- 6.336100051983163E-005
|
|
PT2 = -4.034625623889928E-002 +/- 7.835879301532865E-005
|
|
rPT2 = -4.013622595357973E-002 +/- 7.795088107532472E-005
|
|
E+PT2 = -295.554861779311 +/- 7.835879301532865E-005
|
|
E+rPT2 = -295.554651749026 +/- 7.795088107532472E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.219353 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18607.942414 s ] [ CPU TIME: 2196458.087171 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 212.857674383018
|
|
Ven = -1115.83975850194
|
|
Vee = 312.154801471305
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.312767124548
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.222828 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18632.164390 s ] [ CPU TIME: 2199558.244602 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18632.201264 s ] [ CPU TIME: 2199562.925222 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18632.471723 s ] [ CPU TIME: 2199587.374475 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 15.222839 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18632.513955 s ] [ CPU TIME: 2199592.721783 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 1745441
|
|
* Number of unique beta determinants 1745383
|
|
* Saved determinants 41943040
|
|
|
|
.. >>>>> [ RES MEM : 21.535843 GB ] [ VIRT MEM : 32.169323 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20301.172957 s ] [ CPU TIME: 2205451.323708 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) 67.91184822469950
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -295.5145155231 0.002987 0.124E-02
|
|
1 -295.5231631872 0.002501 0.102E-03
|
|
2 -295.5233556419 0.002516 0.917E-05
|
|
3 -295.5233845660 0.002538 0.181E-05
|
|
4 -295.5233930628 0.002538 0.618E-06
|
|
5 -295.5233958761 0.002534 0.183E-06
|
|
6 -295.5233966597 0.002533 0.553E-07
|
|
7 -295.5233969110 0.002533 0.162E-07
|
|
8 -295.5233969838 0.002533 0.437E-08
|
|
9 -295.5233970017 0.002533 0.107E-08
|
|
10 -295.5233970060 0.002533 0.252E-09
|
|
11 -295.5233970070 0.002533 0.637E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 67.230209 GB ] [ VIRT MEM : 83.399567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31247.135944 s ] [ CPU TIME: 2236951.459192 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.292755 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31251.678882 s ] [ CPU TIME: 2236955.984560 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -295.5233970069590
|
|
* S^2 of state 1 0.2532601710402372E-02
|
|
* Saved determinants 41943040
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 21.285816 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31546.695598 s ] [ CPU TIME: 2238904.077670 s ] <<<<< ..
|
|
|
|
* Number of generators 41942861
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 22.316414 GB ] [ VIRT MEM : 32.866169 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31572.214648 s ] [ CPU TIME: 2239291.841513 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942861
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -295.5233970069590
|
|
|
|
.. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31597.324778 s ] [ CPU TIME: 2240995.426977 s ] <<<<< ..
|
|
|
|
* Number of generators 41942861
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31598.286447 s ] [ CPU TIME: 2240996.386574 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942861
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 42541328
|
|
* Number of fragmented tasks 11432
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 49.46394773375243
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -295.556490 0.149E-02 0.272436 0.183E-01 0.004241 0.157E-03 4138.4036
|
|
4 -295.557402 0.141E-02 0.283012 0.169E-01 0.004324 0.139E-03 4953.7503
|
|
5 -295.557510 0.107E-02 0.283513 0.128E-01 0.004340 0.106E-03 5642.8794
|
|
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|
|
3234 -295.557602 0.744E-04 0.286683 0.706E-03 0.004305 0.848E-05 36442.6699
|
|
3235 -295.557601 0.744E-04 0.286682 0.706E-03 0.004305 0.848E-05 36452.5403
|
|
3246 -295.557598 0.742E-04 0.286651 0.704E-03 0.004305 0.846E-05 36517.8675
|
|
3269 -295.557596 0.738E-04 0.286652 0.700E-03 0.004305 0.841E-05 36550.5514
|
|
3275 -295.557595 0.737E-04 0.286641 0.699E-03 0.004305 0.840E-05 36558.3279
|
|
3279 -295.557598 0.736E-04 0.286661 0.699E-03 0.004305 0.840E-05 36561.8829
|
|
3291 -295.557592 0.735E-04 0.286601 0.697E-03 0.004304 0.838E-05 36573.6292
|
|
3295 -295.557588 0.735E-04 0.286568 0.697E-03 0.004304 0.838E-05 36581.7897
|
|
3301 -295.557620 0.723E-04 0.286812 0.688E-03 0.004308 0.822E-05 36589.4541
|
|
3355 -295.557635 0.718E-04 0.286973 0.682E-03 0.004310 0.817E-05 36614.6451
|
|
3371 -295.557634 0.715E-04 0.286955 0.680E-03 0.004310 0.813E-05 36616.2933
|
|
3376 -295.557634 0.714E-04 0.286949 0.679E-03 0.004309 0.813E-05 36617.8882
|
|
3378 -295.557633 0.714E-04 0.286938 0.679E-03 0.004309 0.812E-05 36621.6988
|
|
3380 -295.557633 0.713E-04 0.286938 0.678E-03 0.004309 0.812E-05 36626.4515
|
|
3381 -295.557634 0.713E-04 0.286946 0.678E-03 0.004309 0.812E-05 36701.4304
|
|
3407 -295.557631 0.711E-04 0.286925 0.676E-03 0.004309 0.808E-05 36715.1345
|
|
3413 -295.557629 0.710E-04 0.286900 0.675E-03 0.004309 0.807E-05 36723.4536
|
|
3415 -295.557629 0.709E-04 0.286907 0.675E-03 0.004309 0.807E-05 36738.7306
|
|
3432 -295.557636 0.707E-04 0.286986 0.673E-03 0.004310 0.804E-05 36746.1465
|
|
3434 -295.557636 0.707E-04 0.286981 0.673E-03 0.004310 0.804E-05 36750.0156
|
|
3439 -295.557635 0.706E-04 0.286983 0.672E-03 0.004309 0.803E-05 36759.7500
|
|
3488 -295.557628 0.699E-04 0.286928 0.666E-03 0.004308 0.796E-05 36762.5813
|
|
3494 -295.557623 0.699E-04 0.286880 0.665E-03 0.004308 0.795E-05 36765.1439
|
|
3496 -295.557623 0.698E-04 0.286878 0.665E-03 0.004308 0.795E-05 36771.4203
|
|
3503 -295.557623 0.697E-04 0.286884 0.664E-03 0.004308 0.794E-05 36781.4056
|
|
3508 -295.557624 0.697E-04 0.286892 0.663E-03 0.004308 0.793E-05 36782.7462
|
|
3509 -295.557624 0.697E-04 0.286888 0.663E-03 0.004308 0.793E-05 36786.3651
|
|
3512 -295.557624 0.696E-04 0.286887 0.663E-03 0.004308 0.793E-05 36788.2707
|
|
3514 -295.557626 0.696E-04 0.286912 0.662E-03 0.004308 0.792E-05 36792.4348
|
|
3517 -295.557626 0.696E-04 0.286914 0.662E-03 0.004308 0.792E-05 36796.4467
|
|
3520 -295.557622 0.696E-04 0.286872 0.662E-03 0.004308 0.792E-05 36801.5010
|
|
3523 -295.557625 0.695E-04 0.286900 0.662E-03 0.004308 0.791E-05 36805.0950
|
|
3524 -295.557623 0.695E-04 0.286886 0.662E-03 0.004308 0.792E-05 36811.8840
|
|
3526 -295.557622 0.695E-04 0.286878 0.661E-03 0.004308 0.791E-05 36869.2740
|
|
3538 -295.557622 0.694E-04 0.286875 0.660E-03 0.004308 0.790E-05 36893.8061
|
|
3552 -295.557621 0.692E-04 0.286873 0.658E-03 0.004308 0.788E-05 36904.2964
|
|
3554 -295.557622 0.692E-04 0.286878 0.658E-03 0.004308 0.787E-05 36909.2041
|
|
3564 -295.557625 0.691E-04 0.286918 0.657E-03 0.004308 0.786E-05 36916.6969
|
|
3567 -295.557627 0.691E-04 0.286944 0.657E-03 0.004308 0.786E-05 36919.8837
|
|
3573 -295.557631 0.690E-04 0.286966 0.657E-03 0.004309 0.785E-05 36925.1572
|
|
3625 -295.557628 0.684E-04 0.286955 0.651E-03 0.004308 0.778E-05 36940.3372
|
|
3626 -295.557628 0.684E-04 0.286954 0.651E-03 0.004308 0.778E-05 37029.0459
|
|
3702 -295.557630 0.676E-04 0.286969 0.644E-03 0.004308 0.769E-05 37035.6830
|
|
3704 -295.557626 0.676E-04 0.286941 0.644E-03 0.004308 0.769E-05 37038.7805
|
|
3711 -295.557628 0.676E-04 0.286960 0.644E-03 0.004308 0.768E-05 37040.1781
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.308069128076819E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 25.764858 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 68808.187368 s ] [ CPU TIME: 6950208.749466 s ] <<<<< ..
|
|
|
|
* Number of generators 41942861
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 25.764870 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 68809.141324 s ] [ CPU TIME: 6950209.702503 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942861
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9722560289838198
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -295.52339701
|
|
# PT2 -0.03423009 0.00006753
|
|
# rPT2 -0.03408326 0.00006724
|
|
#
|
|
# E+PT2 -295.55762710 0.00006753
|
|
# E+rPT2 -295.55748027 0.00006724
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.532601710402372E-003
|
|
E = -295.523397006959
|
|
Variance = 0.286949466723438 +/- 6.432547940615219E-004
|
|
PT norm = 6.563588293058012E-002 +/- 5.851359548436137E-005
|
|
PT2 = -3.423009427253527E-002 +/- 6.752988965091694E-005
|
|
rPT2 = -3.408326122705881E-002 +/- 6.724021416012842E-005
|
|
E+PT2 = -295.557627101232 +/- 6.752988965091694E-005
|
|
E+rPT2 = -295.557480268186 +/- 6.724021416012842E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 212.857674383018
|
|
Ven = -1115.84636393557
|
|
Vee = 312.134515776843
|
|
Vecp = 0.000000000000000E+000
|
|
T = 295.330776768746
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0401 -295.57340720
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 3028645
|
|
* Number of unique beta determinants 3030720
|
|
* Saved determinants 83886080
|
|
|
|
.. >>>>> [ RES MEM : 40.427677 GB ] [ VIRT MEM : 51.109360 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73343.707058 s ] [ CPU TIME: 6981209.134554 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) 133.4081929065287
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -295.5233970068 0.002533 0.104E-02
|
|
1 -295.5308610466 0.002104 0.784E-04
|
|
2 -295.5310304042 0.002121 0.752E-05
|