2020-11-12 11:07:54 +01:00
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Date: 10/11/2020 17:24:22
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2020-11-05 11:14:40 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyrazine
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2020-11-12 11:07:54 +01:00
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Task server running : tcp://172.28.1.81:41279
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2020-11-05 11:14:40 +01:00
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* mo_num 104
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.010872 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000968 s ] [ CPU TIME: 0.214749 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.010872 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021917 s ] [ CPU TIME: 1.594649 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* N_int 2
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050977 s ] [ CPU TIME: 3.509015 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011078 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053231 s ] [ CPU TIME: 3.659125 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062575 s ] [ CPU TIME: 4.269202 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011452 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079824 s ] [ CPU TIME: 5.419173 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011482 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.150971 s ] [ CPU TIME: 10.343011 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011528 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169897 s ] [ CPU TIME: 11.651596 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173525 s ] [ CPU TIME: 11.900224 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.174671 s ] [ CPU TIME: 11.981857 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.277646 s ] [ CPU TIME: 15.875591 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290916 s ] [ CPU TIME: 16.782273 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.324551 s ] [ CPU TIME: 19.098279 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.327341 s ] [ CPU TIME: 19.291154 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.418842315674 MB
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Number of AO integrals : 9711827
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2020-11-12 11:07:54 +01:00
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cpu time : 367.601832000000 s
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wall time : 5.96058297157288 s ( x 61.6721273327057 )
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2020-11-05 11:14:40 +01:00
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.128460 GB ] [ VIRT MEM : 5.188538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.538123 s ] [ CPU TIME: 393.625421 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Buffers : 39.22267 MB / core
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2020-11-12 11:07:54 +01:00
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30.00000 % in 5.61960697174072 s 284.368663787842 MB
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2020-11-05 11:14:40 +01:00
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Molecular integrals provided:
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2020-11-12 11:07:54 +01:00
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Size of MO map 284.368721008301 MB
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Number of MO integrals: 14908417
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cpu time : 481.694488000000 s
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wall time : 8.53944492340088 s ( x 56.4081731682582 )
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.867691 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.691095 s ] [ CPU TIME: 862.377458 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.867691 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.692749 s ] [ CPU TIME: 862.490150 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.868477 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.745611 s ] [ CPU TIME: 866.105294 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.868477 GB ] [ VIRT MEM : 5.997581 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.746381 s ] [ CPU TIME: 866.158819 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.871494 GB ] [ VIRT MEM : 6.000568 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.778946 s ] [ CPU TIME: 868.398881 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.871567 GB ] [ VIRT MEM : 6.000568 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.900107 s ] [ CPU TIME: 876.656833 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.871567 GB ] [ VIRT MEM : 6.000568 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.900872 s ] [ CPU TIME: 876.709310 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.871567 GB ] [ VIRT MEM : 6.003555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.902144 s ] [ CPU TIME: 876.796379 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.905726 s ] [ CPU TIME: 877.038283 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.906466 s ] [ CPU TIME: 877.089223 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.914333 s ] [ CPU TIME: 877.623337 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 0.893280 GB ] [ VIRT MEM : 6.027016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.915076 s ] [ CPU TIME: 877.674180 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.898705 GB ] [ VIRT MEM : 7.919601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.590475 s ] [ CPU TIME: 916.178572 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.898705 GB ] [ VIRT MEM : 7.919601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.653270 s ] [ CPU TIME: 917.454772 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.900856 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.669597 s ] [ CPU TIME: 918.497670 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.900856 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.670378 s ] [ CPU TIME: 918.552056 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.902012 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.682457 s ] [ CPU TIME: 918.897104 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.902012 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.687750 s ] [ CPU TIME: 919.256735 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.694295 s ] [ CPU TIME: 919.706083 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.695061 s ] [ CPU TIME: 919.758563 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-12 11:07:54 +01:00
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.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.706729 s ] [ CPU TIME: 920.550324 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Read n_states_diag
|
|
|
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.707510 s ] [ CPU TIME: 920.604107 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.707864 s ] [ CPU TIME: 920.628224 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Nuclear repulsion energy 209.0820443771775
|
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.902191 GB ] [ VIRT MEM : 7.985821 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.708932 s ] [ CPU TIME: 920.701068 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.907303 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.738762 s ] [ CPU TIME: 922.736150 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.907303 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.739539 s ] [ CPU TIME: 922.790636 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Target maximum memory (GB) 2000
|
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.907303 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.740529 s ] [ CPU TIME: 922.859466 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.908001 GB ] [ VIRT MEM : 7.988808 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.758026 s ] [ CPU TIME: 924.096963 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.7012535914697
|
2020-11-05 11:14:40 +01:00
|
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
|
* Saved determinants 1
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 1
|
|
|
|
|
* Number of unique alpha determinants 1
|
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.908108 GB ] [ VIRT MEM : 7.995056 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.013962 s ] [ CPU TIME: 942.209340 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.908108 GB ] [ VIRT MEM : 7.995056 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.014809 s ] [ CPU TIME: 942.269403 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.908295 GB ] [ VIRT MEM : 8.001953 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.016965 s ] [ CPU TIME: 942.419211 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.908295 GB ] [ VIRT MEM : 8.001953 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.017419 s ] [ CPU TIME: 942.451732 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.908295 GB ] [ VIRT MEM : 8.001953 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.017799 s ] [ CPU TIME: 942.478417 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* Number of core MOs 6
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.7012535914697
|
2020-11-05 11:14:40 +01:00
|
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
|
|
|
|
* Number of virtual MOs 0
|
|
|
|
|
* Number of active MOs 98
|
|
|
|
|
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 95 96
|
|
|
|
|
97 98 99 100 101 102
|
|
|
|
|
103 104
|
|
|
|
|
* Number of inactive MOs 0
|
|
|
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.910892 GB ] [ VIRT MEM : 8.009689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 16.068058 s ] [ CPU TIME: 945.254963 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.911140 GB ] [ VIRT MEM : 8.009689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.220042 s ] [ CPU TIME: 957.847442 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.911304 GB ] [ VIRT MEM : 8.009689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.227736 s ] [ CPU TIME: 958.363646 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Saved determinants 5
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 4
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of unique alpha determinants 4
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.911362 GB ] [ VIRT MEM : 8.009697 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.643419 s ] [ CPU TIME: 980.173874 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio -0.2484768508981107E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.70125359
|
|
|
|
|
# PT2 -1.10764306 0.00000000
|
|
|
|
|
# rPT2 -0.70900776 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.80889665 0.00000000
|
|
|
|
|
# E+rPT2 -263.41026135 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
E = -262.701253591470
|
|
|
|
|
Variance = 2.76635723217866
|
|
|
|
|
PT norm = 0.749829264914353
|
|
|
|
|
PT2 = -1.10764306024328
|
|
|
|
|
rPT2 = -0.709007755728138
|
|
|
|
|
E+PT2 = -263.808896651713 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.410261347198 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.911362 GB ] [ VIRT MEM : 8.009697 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.645762 s ] [ CPU TIME: 980.339897 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
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 = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1031.87441034329
|
|
|
|
|
Vee = 297.502476441634
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.588635933009
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.914478 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.715441 s ] [ CPU TIME: 985.261483 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.914478 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.755791 s ] [ CPU TIME: 988.073510 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.914478 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.781991 s ] [ CPU TIME: 989.896547 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.914871 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.018664 s ] [ CPU TIME: 1006.544992 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.7357748372463
|
|
|
|
|
* S^2 of state 1 0.2797255600681289E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 5
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 4
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of unique alpha determinants 4
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.915043 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.328407 s ] [ CPU TIME: 1028.376994 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.915043 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.328790 s ] [ CPU TIME: 1028.404236 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.7357748372463
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.918564 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.335728 s ] [ CPU TIME: 1028.895400 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.918564 GB ] [ VIRT MEM : 8.056572 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.336096 s ] [ CPU TIME: 1028.922004 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 5
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.5893142335116864E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
4 -263.7539589539 0.00 2.7050345904 0.4523595956 0.5402
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.921825 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.898203 s ] [ CPU TIME: 1045.092717 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.921825 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.898579 s ] [ CPU TIME: 1045.118577 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.4464846526050768E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.73577484
|
|
|
|
|
# PT2 -1.01818412 0.00000000
|
|
|
|
|
# rPT2 -0.70105511 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.75395895 0.00000000
|
|
|
|
|
# E+rPT2 -263.43682995 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 2.797255600681289E-002
|
|
|
|
|
E = -262.735774837246
|
|
|
|
|
Variance = 2.70503459036438
|
|
|
|
|
PT norm = 0.672576832458389
|
|
|
|
|
PT2 = -1.01818411666954
|
|
|
|
|
rPT2 = -0.701055110443994
|
|
|
|
|
E+PT2 = -263.753958953916 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.436829947690 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1031.95606306170
|
|
|
|
|
Vee = 297.484937113382
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.653306733893
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.7090 -265.77895040
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.921841 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.052095 s ] [ CPU TIME: 1055.634651 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.7508289307798
|
|
|
|
|
* S^2 of state 1 0.2587229664762944E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 10
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 8
|
|
|
|
|
* Number of unique alpha determinants 8
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.438917 s ] [ CPU TIME: 1078.088790 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.439289 s ] [ CPU TIME: 1078.115271 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.7508289307798
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.443721 s ] [ CPU TIME: 1078.424311 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922009 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.444090 s ] [ CPU TIME: 1078.450510 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 10
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.5947294458746910E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
9 -263.7323147407 0.00 2.6703457734 0.4196814163 0.5942
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922283 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.167812 s ] [ CPU TIME: 1105.291898 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922283 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.168185 s ] [ CPU TIME: 1105.318768 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.6469230958339789E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 10
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.75082893
|
|
|
|
|
# PT2 -0.98148581 0.00000000
|
|
|
|
|
# rPT2 -0.69134230 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.73231474 0.00000000
|
|
|
|
|
# E+rPT2 -263.44217123 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 2.587229664762944E-002
|
|
|
|
|
E = -262.750828930780
|
|
|
|
|
Variance = 2.67034577339461
|
|
|
|
|
PT norm = 0.647828230528076
|
|
|
|
|
PT2 = -0.981485809954651
|
|
|
|
|
rPT2 = -0.691342296030016
|
|
|
|
|
E+PT2 = -263.732314740734 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.442171226810 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.00132334277
|
|
|
|
|
Vee = 297.480153059146
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.688296975664
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.7011 -263.82235477
|
|
|
|
|
-0.7090 -264.66300366
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922325 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.326530 s ] [ CPU TIME: 1116.398128 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.7760864467168
|
|
|
|
|
* S^2 of state 1 0.2521522269407435E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 20
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 13
|
|
|
|
|
* Number of unique alpha determinants 13
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.592887 s ] [ CPU TIME: 1135.051941 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.593259 s ] [ CPU TIME: 1135.078751 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.7760864467168
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.597745 s ] [ CPU TIME: 1135.396140 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.598113 s ] [ CPU TIME: 1135.422595 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 20
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6055598706007003E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
19 -263.6982496640 0.00 2.6095325422 0.3675980637 0.5694
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.184625 s ] [ CPU TIME: 1157.545308 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.922417 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.185003 s ] [ CPU TIME: 1157.572708 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.9777693374489682E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 20
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.77608645
|
|
|
|
|
# PT2 -0.92216322 0.00000000
|
|
|
|
|
# rPT2 -0.67429404 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.69824966 0.00000000
|
|
|
|
|
# E+rPT2 -263.45038048 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 2.521522269407435E-002
|
|
|
|
|
E = -262.776086446717
|
|
|
|
|
Variance = 2.60953254222567
|
|
|
|
|
PT norm = 0.606298658808387
|
|
|
|
|
PT2 = -0.922163217241648
|
|
|
|
|
rPT2 = -0.674294035460293
|
|
|
|
|
E+PT2 = -263.698249663958 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.450380482177 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.06595442937
|
|
|
|
|
Vee = 297.464142460769
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.743681144702
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.6913 -263.77507354
|
|
|
|
|
-0.7011 -263.79000991
|
|
|
|
|
-0.7090 -264.13935367
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.923878 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.460938 s ] [ CPU TIME: 1177.004541 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.7953956976046
|
|
|
|
|
* S^2 of state 1 0.2014992587963148E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 40
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 19
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 19
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.913031 s ] [ CPU TIME: 1208.885272 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.913403 s ] [ CPU TIME: 1208.912131 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.7953956976046
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.918025 s ] [ CPU TIME: 1209.239013 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.923946 GB ] [ VIRT MEM : 8.058842 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.918391 s ] [ CPU TIME: 1209.265375 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 40
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6272207200527191E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
38 -263.6804526779 0.00 2.5624952602 0.3421941651 0.8229
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.925713 GB ] [ VIRT MEM : 8.058983 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.759490 s ] [ CPU TIME: 1248.821292 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.925713 GB ] [ VIRT MEM : 8.058983 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.759872 s ] [ CPU TIME: 1248.844472 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.1228855160574040
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 40
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.79539570
|
|
|
|
|
# PT2 -0.88505698 0.00000000
|
|
|
|
|
# rPT2 -0.65941054 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.68045268 0.00000000
|
|
|
|
|
# E+rPT2 -263.45480624 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 2.014992587963148E-002
|
|
|
|
|
E = -262.795395697605
|
|
|
|
|
Variance = 2.56249526023951
|
|
|
|
|
PT norm = 0.584973644750234
|
|
|
|
|
PT2 = -0.885056980319536
|
|
|
|
|
rPT2 = -0.659410540862395
|
|
|
|
|
E+PT2 = -263.680452677924 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.454806238467 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.08582576390
|
|
|
|
|
Vee = 297.445044615895
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.763341073219
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.6743 -263.65088857
|
|
|
|
|
-0.6913 -263.71761095
|
|
|
|
|
-0.7011 -263.74235980
|
|
|
|
|
-0.7090 -263.95938565
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.926254 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.940329 s ] [ CPU TIME: 1260.659002 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.8181607156740
|
|
|
|
|
* S^2 of state 1 0.1797013422184184E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 80
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 31
|
|
|
|
|
* Number of unique alpha determinants 31
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.183915 s ] [ CPU TIME: 1277.643775 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.184288 s ] [ CPU TIME: 1277.670722 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.8181607156740
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.188939 s ] [ CPU TIME: 1277.999580 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.926434 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 24.189305 s ] [ CPU TIME: 1278.026098 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 80
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6705424189567566E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5516802131 0.133 2.5310982450 0.2490364888 1.0065
|
|
|
|
|
76 -263.6638518708 0.00 2.5083192062 0.3168699342 1.3467
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.927906 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.552745 s ] [ CPU TIME: 1354.018508 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.927906 GB ] [ VIRT MEM : 8.070866 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.553115 s ] [ CPU TIME: 1354.044096 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.1520434662930094
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 80
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.81816072
|
|
|
|
|
# PT2 -0.84569116 0.00000000
|
|
|
|
|
# rPT2 -0.64219794 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.66385187 0.00000000
|
|
|
|
|
# E+rPT2 -263.46035865 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 80
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 1.797013422184184E-002
|
|
|
|
|
E = -262.818160715674
|
|
|
|
|
Variance = 2.50831920621304
|
|
|
|
|
PT norm = 0.562912012849307
|
|
|
|
|
PT2 = -0.845691155156971
|
|
|
|
|
rPT2 = -0.642197937083490
|
|
|
|
|
E+PT2 = -263.663851870831 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.460358652757 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.09356910022
|
|
|
|
|
Vee = 297.417924493296
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.775439514072
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.6594 -263.66751784
|
|
|
|
|
-0.6743 -263.66014024
|
|
|
|
|
-0.6913 -263.69457332
|
|
|
|
|
-0.7011 -263.71562339
|
|
|
|
|
-0.7090 -263.86116081
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.928967 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.739610 s ] [ CPU TIME: 1366.709557 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.8483655957435
|
|
|
|
|
* S^2 of state 1 0.2856426376963178E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 160
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 56
|
|
|
|
|
* Number of unique alpha determinants 57
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.006128 s ] [ CPU TIME: 1384.988420 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.006492 s ] [ CPU TIME: 1385.014445 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.8483655957435
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.011260 s ] [ CPU TIME: 1385.346731 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.929035 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.011634 s ] [ CPU TIME: 1385.372675 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 160
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.7571858167648315E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5160353809 0.143 2.3940776939 0.2179125697 1.1326
|
|
|
|
|
146 -263.6360168024 0.417E-02 2.4109903473 0.2833504076 2.1392
|
|
|
|
|
154 -263.6442670099 0.00 2.4383844649 0.2858856259 2.1394
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.929306 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.165356 s ] [ CPU TIME: 1520.806818 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.929306 GB ] [ VIRT MEM : 8.070934 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.165738 s ] [ CPU TIME: 1520.831961 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.1901784582557785
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 160
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.84836560
|
|
|
|
|
# PT2 -0.79590141 0.00000000
|
|
|
|
|
# rPT2 -0.61895195 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.64426701 0.00000000
|
|
|
|
|
# E+rPT2 -263.46731754 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 160
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 2.856426376963178E-002
|
|
|
|
|
E = -262.848365595744
|
|
|
|
|
Variance = 2.43838446486905
|
|
|
|
|
PT norm = 0.534682733869844
|
|
|
|
|
PT2 = -0.795901414151764
|
|
|
|
|
rPT2 = -0.618951948852851
|
|
|
|
|
E+PT2 = -263.644267009895 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.467317544596 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.10476637697
|
|
|
|
|
Vee = 297.378243977868
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.796112426177
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.6422 -263.65260628
|
|
|
|
|
-0.6594 -263.65843855
|
|
|
|
|
-0.6743 -263.65766552
|
|
|
|
|
-0.6913 -263.67797912
|
|
|
|
|
-0.7011 -263.69434434
|
|
|
|
|
-0.7090 -263.79186087
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937389 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.555450 s ] [ CPU TIME: 1547.960679 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.8879541488029
|
|
|
|
|
* S^2 of state 1 0.3429622986991682E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 320
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 105
|
|
|
|
|
* Number of unique alpha determinants 105
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.770949 s ] [ CPU TIME: 1563.071759 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.771314 s ] [ CPU TIME: 1563.098402 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.8879541488029
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.775973 s ] [ CPU TIME: 1563.432305 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937550 GB ] [ VIRT MEM : 8.071095 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.776332 s ] [ CPU TIME: 1563.458498 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 320
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.9304726123809814E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.4830414602 0.148 2.1021431792 0.1908225990 1.3134
|
|
|
|
|
162 -263.6094404045 0.483E-02 2.2891556995 0.2486770859 2.3304
|
|
|
|
|
283 -263.6183550027 0.450E-02 2.3232727967 0.2510678253 3.4353
|
|
|
|
|
312 -263.6226486724 0.00 2.3391727785 0.2523712713 3.6000
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937805 GB ] [ VIRT MEM : 8.071156 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 32.396366 s ] [ CPU TIME: 1807.120262 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.937805 GB ] [ VIRT MEM : 8.071156 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 32.396737 s ] [ CPU TIME: 1807.144393 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.2396922902464173
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 320
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.88795415
|
|
|
|
|
# PT2 -0.73469452 0.00000000
|
|
|
|
|
# rPT2 -0.58664275 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.62264867 0.00000000
|
|
|
|
|
# E+rPT2 -263.47459690 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 320
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 3.429622986991682E-002
|
|
|
|
|
E = -262.887954148803
|
|
|
|
|
Variance = 2.33917277850684
|
|
|
|
|
PT norm = 0.502365674887605
|
|
|
|
|
PT2 = -0.734694523569041
|
|
|
|
|
rPT2 = -0.586642747564234
|
|
|
|
|
E+PT2 = -263.622648672372 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.474596896367 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.10794746584
|
|
|
|
|
Vee = 297.316917269669
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.821031670195
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.6190 -263.60676912
|
|
|
|
|
-0.6422 -263.62408474
|
|
|
|
|
-0.6594 -263.63440833
|
|
|
|
|
-0.6743 -263.63925623
|
|
|
|
|
-0.6913 -263.65458347
|
|
|
|
|
-0.7011 -263.66812832
|
|
|
|
|
-0.7090 -263.73287594
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.951553 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 32.695402 s ] [ CPU TIME: 1827.847766 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.9359744675136
|
|
|
|
|
* S^2 of state 1 0.4011465532821718E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 640
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 196
|
|
|
|
|
* Number of unique alpha determinants 196
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 33.007642 s ] [ CPU TIME: 1849.287376 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 33.008010 s ] [ CPU TIME: 1849.313990 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.9359744675136
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 33.013221 s ] [ CPU TIME: 1849.682273 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.951618 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 33.013591 s ] [ CPU TIME: 1849.708489 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 640
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1277046203613281E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.4787749495 0.117 2.1267219608 0.1621557153 1.8499
|
|
|
|
|
208 -263.5866474884 0.556E-02 2.1671321082 0.2130216588 3.0423
|
|
|
|
|
345 -263.5973865044 0.567E-02 2.2057023257 0.2162023960 4.0820
|
|
|
|
|
434 -263.5959505922 0.503E-02 2.2024589779 0.2155820747 5.1188
|
|
|
|
|
561 -263.5968718525 0.430E-02 2.2037520746 0.2159381444 6.1674
|
|
|
|
|
625 -263.6013827618 0.00 2.2144164128 0.2178073673 6.6858
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952721 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.772045 s ] [ CPU TIME: 2322.025266 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952721 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.772376 s ] [ CPU TIME: 2322.049888 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.2989156164894232
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 640
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.93597447
|
|
|
|
|
# PT2 -0.66540829 0.00000000
|
|
|
|
|
# rPT2 -0.54639864 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.60138276 0.00000000
|
|
|
|
|
# E+rPT2 -263.48237311 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 640
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 4.011465532821718E-002
|
|
|
|
|
E = -262.935974467514
|
|
|
|
|
Variance = 2.21441641278205
|
|
|
|
|
PT norm = 0.466698368615706
|
|
|
|
|
PT2 = -0.665408294306941
|
|
|
|
|
rPT2 = -0.546398644146319
|
|
|
|
|
E+PT2 = -263.601382761821 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.482373111660 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.09965036218
|
|
|
|
|
Vee = 297.235248665729
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.846382851764
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.5866 -263.58795165
|
|
|
|
|
-0.6190 -263.59561212
|
|
|
|
|
-0.6422 -263.60691969
|
|
|
|
|
-0.6594 -263.61572085
|
|
|
|
|
-0.6743 -263.62143181
|
|
|
|
|
-0.6913 -263.63315061
|
|
|
|
|
-0.7011 -263.64403804
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 328
|
|
|
|
|
* Number of unique beta determinants 328
|
2020-11-05 11:14:40 +01:00
|
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.930383 s ] [ CPU TIME: 2333.227906 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.931212 s ] [ CPU TIME: 2333.287617 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.932269 s ] [ CPU TIME: 2333.363110 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.932991 s ] [ CPU TIME: 2333.414756 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.952888 GB ] [ VIRT MEM : 8.198853 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.933332 s ] [ CPU TIME: 2333.439426 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 1280
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.2791080623865128E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -262.9365339009 0.040614 0.244E-01
|
|
|
|
|
2 -262.9932669851 0.049576 0.222E-02
|
|
|
|
|
3 -262.9941939537 0.047670 0.933E-04
|
|
|
|
|
4 -262.9943005547 0.048105 0.334E-05
|
|
|
|
|
5 -262.9943059115 0.048039 0.165E-06
|
|
|
|
|
6 -262.9943062041 0.048046 0.490E-08
|
|
|
|
|
7 -262.9943062124 0.048046 0.118E-09
|
|
|
|
|
8 -262.9943062126 0.048046 0.249E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.953678 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.971850 s ] [ CPU TIME: 2336.192385 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.953678 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 39.972237 s ] [ CPU TIME: 2336.220498 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -262.9943062126260
|
|
|
|
|
* S^2 of state 1 0.4804633563739182E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 1280
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 40.232685 s ] [ CPU TIME: 2353.796879 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 40.233058 s ] [ CPU TIME: 2353.824047 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of comb teeth 71
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -262.9943062126260
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 40.241972 s ] [ CPU TIME: 2354.461883 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.953785 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 40.242342 s ] [ CPU TIME: 2354.488802 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of comb teeth 71
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 1280
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 0.1970402002334595E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5800164210 0.403E-03 2.0550405822 0.1811129490 3.4351
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.958534 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.384911 s ] [ CPU TIME: 2634.760331 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.958534 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.385277 s ] [ CPU TIME: 2634.785708 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of comb teeth 71
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.3700273742555170
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 1280
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -262.99430621
|
|
|
|
|
# PT2 -0.58576083 0.00032822
|
|
|
|
|
# rPT2 -0.49593100 0.00027788
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.58006704 0.00032822
|
|
|
|
|
# E+rPT2 -263.49023721 0.00027788
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1280
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 4.804633563739182E-002
|
|
|
|
|
E = -262.994306212626
|
|
|
|
|
Variance = 2.05508026469064
|
|
|
|
|
PT norm = 0.425598079584463
|
|
|
|
|
PT2 = -0.585760825948096
|
|
|
|
|
rPT2 = -0.495930996955076
|
|
|
|
|
E+PT2 = -263.580067038574 +/- 3.282184208168985E-004
|
|
|
|
|
E+rPT2 = -263.490237209581 +/- 2.778842173190468E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.07638002427
|
|
|
|
|
Vee = 297.130407807704
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.869621626766
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.5464 -263.56751543
|
|
|
|
|
-0.5866 -263.57564860
|
|
|
|
|
-0.6190 -263.58286052
|
|
|
|
|
-0.6422 -263.59143627
|
|
|
|
|
-0.6594 -263.59872188
|
|
|
|
|
-0.6743 -263.60415745
|
|
|
|
|
-0.6913 -263.61322836
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 561
|
|
|
|
|
* Number of unique beta determinants 561
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.959122 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.613553 s ] [ CPU TIME: 2650.602975 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 2560
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.5176939070224762E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -262.9947461479 0.048268 0.270E-01
|
|
|
|
|
2 -263.0615373019 0.051748 0.226E-02
|
|
|
|
|
3 -263.0626136177 0.049663 0.905E-04
|
|
|
|
|
4 -263.0627376611 0.050137 0.235E-05
|
|
|
|
|
5 -263.0627423160 0.050108 0.110E-06
|
|
|
|
|
6 -263.0627425223 0.050109 0.389E-08
|
|
|
|
|
7 -263.0627425300 0.050110 0.936E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.962261 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.648041 s ] [ CPU TIME: 2653.079728 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.962261 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.648422 s ] [ CPU TIME: 2653.107746 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.0627425300388
|
|
|
|
|
* S^2 of state 1 0.5011015885339465E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 2560
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.962280 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.979279 s ] [ CPU TIME: 2674.778403 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.962280 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.979667 s ] [ CPU TIME: 2674.806498 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of comb teeth 92
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.0627425300388
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.962418 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.986427 s ] [ CPU TIME: 2675.290988 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.962418 GB ] [ VIRT MEM : 8.228573 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 44.986787 s ] [ CPU TIME: 2675.316912 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of comb teeth 92
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 2560
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 0.3356758952140808E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5646083640 0.126E-02 1.8799972761 0.1447496646 4.6146
|
|
|
|
|
5 -263.5644139056 0.717E-03 1.8786256986 0.1447285746 6.1189
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.985451 GB ] [ VIRT MEM : 8.240322 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.795891 s ] [ CPU TIME: 3144.829795 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.985451 GB ] [ VIRT MEM : 8.240322 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.796304 s ] [ CPU TIME: 3144.856808 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of comb teeth 92
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.4508047855243094
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 2560
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.06274253
|
|
|
|
|
# PT2 -0.50167138 0.00071724
|
|
|
|
|
# rPT2 -0.43824483 0.00062656
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.56441391 0.00071724
|
|
|
|
|
# E+rPT2 -263.50098736 0.00062656
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2560
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 5.011015885339465E-002
|
|
|
|
|
E = -263.062742530039
|
|
|
|
|
Variance = 1.87862569858571
|
|
|
|
|
PT norm = 0.380432089349026
|
|
|
|
|
PT2 = -0.501671375525446
|
|
|
|
|
rPT2 = -0.438244826462824
|
|
|
|
|
E+PT2 = -263.564413905564 +/- 7.172441490504916E-004
|
|
|
|
|
E+rPT2 = -263.500987356502 +/- 6.265626323664243E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.10448516903
|
|
|
|
|
Vee = 297.043363287344
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.916334974474
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.4959 -263.58265678
|
|
|
|
|
-0.5464 -263.57630591
|
|
|
|
|
-0.5866 -263.57775962
|
|
|
|
|
-0.6190 -263.58121927
|
|
|
|
|
-0.6422 -263.58642540
|
|
|
|
|
-0.6594 -263.59139747
|
|
|
|
|
-0.6743 -263.59546310
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 1018
|
|
|
|
|
* Number of unique beta determinants 1019
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.985825 GB ] [ VIRT MEM : 8.240322 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 51.963995 s ] [ CPU TIME: 3156.211611 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 5120
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.9925022721290588E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.0628229644 0.050081 0.268E-01
|
|
|
|
|
2 -263.1349766362 0.045617 0.209E-02
|
|
|
|
|
3 -263.1361819080 0.043249 0.104E-03
|
|
|
|
|
4 -263.1363276940 0.043371 0.306E-05
|
|
|
|
|
5 -263.1363336416 0.043301 0.164E-06
|
|
|
|
|
6 -263.1363339526 0.043296 0.568E-08
|
|
|
|
|
7 -263.1363339646 0.043296 0.190E-09
|
|
|
|
|
8 -263.1363339650 0.043296 0.533E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.993408 GB ] [ VIRT MEM : 8.246078 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 52.032369 s ] [ CPU TIME: 3161.122244 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.992111 GB ] [ VIRT MEM : 8.243778 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 52.032980 s ] [ CPU TIME: 3161.166605 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.1363339649852
|
|
|
|
|
* S^2 of state 1 0.4329602776789754E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 5120
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242622 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 52.409387 s ] [ CPU TIME: 3184.121926 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242622 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 52.409779 s ] [ CPU TIME: 3184.150319 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.1363339649852
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242241 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 52.416830 s ] [ CPU TIME: 3184.656206 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 1.991417 GB ] [ VIRT MEM : 8.242241 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 52.417171 s ] [ CPU TIME: 3184.682112 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 5120
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.6129371523857117E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5540514076 0.883E-03 1.6815005851 0.1115007105 8.5600
|
|
|
|
|
8 -263.5543215099 0.467E-03 1.6840692815 0.1115037424 9.7557
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.056751 GB ] [ VIRT MEM : 8.312748 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 62.999131 s ] [ CPU TIME: 3933.991680 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.056751 GB ] [ VIRT MEM : 8.312748 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 62.999512 s ] [ CPU TIME: 3934.019539 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.5353771972846761
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5120
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.13633396
|
|
|
|
|
# PT2 -0.41798754 0.00046721
|
|
|
|
|
# rPT2 -0.37605590 0.00042034
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.55432151 0.00046721
|
|
|
|
|
# E+rPT2 -263.51238987 0.00042034
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5120
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 4.329602776789754E-002
|
|
|
|
|
E = -263.136333964985
|
|
|
|
|
Variance = 1.68406928147039
|
|
|
|
|
PT norm = 0.333921760892487
|
|
|
|
|
PT2 = -0.417987544900227
|
|
|
|
|
rPT2 = -0.376055904228103
|
|
|
|
|
E+PT2 = -263.554321509885 +/- 4.672072261017853E-004
|
|
|
|
|
E+rPT2 = -263.512389869213 +/- 4.203379694376994E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.13614883970
|
|
|
|
|
Vee = 296.955589874086
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 262.962180623455
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.4382 -263.58134077
|
|
|
|
|
-0.4959 -263.58190595
|
|
|
|
|
-0.5464 -263.57889481
|
|
|
|
|
-0.5866 -263.57912878
|
|
|
|
|
-0.6190 -263.58095324
|
|
|
|
|
-0.6422 -263.58420915
|
|
|
|
|
-0.6594 -263.58758831
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 1857
|
|
|
|
|
* Number of unique beta determinants 1855
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.057320 GB ] [ VIRT MEM : 8.312748 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.431282 s ] [ CPU TIME: 3964.511408 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 10240
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.1919076591730118E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.1363987081 0.043283 0.242E-01
|
|
|
|
|
2 -263.2094562394 0.036487 0.170E-02
|
|
|
|
|
3 -263.2105919717 0.034858 0.898E-04
|
|
|
|
|
4 -263.2107288860 0.034923 0.217E-05
|
|
|
|
|
5 -263.2107333266 0.034884 0.112E-06
|
|
|
|
|
6 -263.2107335396 0.034874 0.522E-08
|
|
|
|
|
7 -263.2107335504 0.034873 0.196E-09
|
|
|
|
|
8 -263.2107335508 0.034873 0.668E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.069138 GB ] [ VIRT MEM : 8.320007 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.573240 s ] [ CPU TIME: 3974.705442 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.066448 GB ] [ VIRT MEM : 8.315418 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 63.574092 s ] [ CPU TIME: 3974.767035 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.2107335508298
|
|
|
|
|
* S^2 of state 1 0.3487309027828076E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 10240
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.066860 GB ] [ VIRT MEM : 8.315418 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.233356 s ] [ CPU TIME: 4008.599663 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.066860 GB ] [ VIRT MEM : 8.315418 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.233765 s ] [ CPU TIME: 4008.629198 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.2107335508298
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.067371 GB ] [ VIRT MEM : 8.311512 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.242711 s ] [ CPU TIME: 4009.271226 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.067371 GB ] [ VIRT MEM : 8.311512 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 64.243100 s ] [ CPU TIME: 4009.299594 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 10593
|
|
|
|
|
* Number of fragmented tasks 353
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1167822659015656
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5513754353 0.110E-02 1.4813331328 0.0838663973 8.4246
|
|
|
|
|
7 -263.5524135521 0.618E-03 1.4856354746 0.0841151203 10.0624
|
|
|
|
|
8 -263.5521812927 0.584E-03 1.4842943794 0.0840725783 11.1866
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.197460 GB ] [ VIRT MEM : 8.436218 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 76.580523 s ] [ CPU TIME: 4887.113726 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.197460 GB ] [ VIRT MEM : 8.436218 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 76.580923 s ] [ CPU TIME: 4887.142572 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.6171492016533315
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 10240
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.21073355
|
|
|
|
|
# PT2 -0.34144774 0.00058423
|
|
|
|
|
# rPT2 -0.31496760 0.00053892
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.55218129 0.00058423
|
|
|
|
|
# E+rPT2 -263.52570115 0.00053892
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10240
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 3.487309027828076E-002
|
|
|
|
|
E = -263.210733550830
|
|
|
|
|
Variance = 1.48429437940427
|
|
|
|
|
PT norm = 0.289952717323247
|
|
|
|
|
PT2 = -0.341447741887804
|
|
|
|
|
rPT2 = -0.314967603394747
|
|
|
|
|
E+PT2 = -263.552181292718 +/- 5.842273406674319E-004
|
|
|
|
|
E+rPT2 = -263.525701154225 +/- 5.389190284590383E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.20748369159
|
|
|
|
|
Vee = 296.901174248540
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.013531515043
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.3761 -263.59433334
|
|
|
|
|
-0.4382 -263.58846951
|
|
|
|
|
-0.4959 -263.58644695
|
|
|
|
|
-0.5464 -263.58358396
|
|
|
|
|
-0.5866 -263.58288528
|
|
|
|
|
-0.6190 -263.58354091
|
|
|
|
|
-0.6422 -263.58542289
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 3222
|
|
|
|
|
* Number of unique beta determinants 3220
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.198387 GB ] [ VIRT MEM : 8.432312 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 76.780511 s ] [ CPU TIME: 4901.192251 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 20480
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.3680351004004478E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.2107647041 0.034865 0.211E-01
|
|
|
|
|
2 -263.2818581079 0.025733 0.121E-02
|
|
|
|
|
3 -263.2829418674 0.024756 0.114E-03
|
|
|
|
|
4 -263.2830999230 0.024921 0.328E-05
|
|
|
|
|
5 -263.2831065740 0.024912 0.240E-06
|
|
|
|
|
6 -263.2831070072 0.024907 0.130E-07
|
|
|
|
|
7 -263.2831070342 0.024907 0.568E-09
|
|
|
|
|
8 -263.2831070354 0.024907 0.194E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 8.456104 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 77.156720 s ] [ CPU TIME: 4928.212565 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.208427 GB ] [ VIRT MEM : 8.442234 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 77.158277 s ] [ CPU TIME: 4928.324977 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.2831070354467
|
|
|
|
|
* S^2 of state 1 0.2490747461167474E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 20480
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.212650 GB ] [ VIRT MEM : 8.442234 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 77.876586 s ] [ CPU TIME: 4967.872952 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.212650 GB ] [ VIRT MEM : 8.442234 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 77.877015 s ] [ CPU TIME: 4967.904821 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.2831070354467
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.213711 GB ] [ VIRT MEM : 8.438328 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 77.888935 s ] [ CPU TIME: 4968.760328 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.213711 GB ] [ VIRT MEM : 8.438328 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 77.889354 s ] [ CPU TIME: 4968.790778 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 21378
|
|
|
|
|
* Number of fragmented tasks 449
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.2277225911617279
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5529142940 0.986E-03 1.2749790259 0.0609080150 11.0702
|
|
|
|
|
7 -263.5544622416 0.661E-03 1.2814335607 0.0613017159 13.0229
|
|
|
|
|
8 -263.5545356807 0.591E-03 1.2829104699 0.0612828767 14.6638
|
|
|
|
|
9 -263.5548591350 0.615E-03 1.2840402979 0.0613614416 16.3685
|
|
|
|
|
12 -263.5553436217 0.485E-03 1.2866154793 0.0614513077 18.5578
|
|
|
|
|
14 -263.5550950281 0.529E-03 1.2851400797 0.0614090708 19.9914
|
|
|
|
|
15 -263.5550517211 0.478E-03 1.2848006094 0.0614018495 21.5414
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.422878 GB ] [ VIRT MEM : 8.620720 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 99.510457 s ] [ CPU TIME: 6510.290687 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.422878 GB ] [ VIRT MEM : 8.620720 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 99.510891 s ] [ CPU TIME: 6510.321872 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.6935723813576192
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 20480
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.28310704
|
|
|
|
|
# PT2 -0.27203536 0.00045640
|
|
|
|
|
# rPT2 -0.25629259 0.00042998
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.55514240 0.00045640
|
|
|
|
|
# E+rPT2 -263.53939963 0.00042998
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20480
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 2.490747461167474E-002
|
|
|
|
|
E = -263.283107035447
|
|
|
|
|
Variance = 1.28505970850879
|
|
|
|
|
PT norm = 0.247840666098881
|
|
|
|
|
PT2 = -0.272035363720603
|
|
|
|
|
rPT2 = -0.256292592320816
|
|
|
|
|
E+PT2 = -263.555142399167 +/- 4.563962173448794E-004
|
|
|
|
|
E+rPT2 = -263.539399627768 +/- 4.299844258074840E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.17530359248
|
|
|
|
|
Vee = 296.780727287526
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.029424892331
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.3150 -263.59923459
|
|
|
|
|
-0.3761 -263.59702857
|
|
|
|
|
-0.4382 -263.59293464
|
|
|
|
|
-0.4959 -263.59057577
|
|
|
|
|
-0.5464 -263.58794527
|
|
|
|
|
-0.5866 -263.58683673
|
|
|
|
|
-0.6190 -263.58682980
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 5773
|
|
|
|
|
* Number of unique beta determinants 5773
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.425560 GB ] [ VIRT MEM : 8.620720 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 99.832630 s ] [ CPU TIME: 6533.002028 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 40960
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.7150020450353622E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.2831105127 0.024908 0.165E-01
|
|
|
|
|
2 -263.3441809465 0.015013 0.726E-03
|
|
|
|
|
3 -263.3451268393 0.014461 0.119E-03
|
|
|
|
|
4 -263.3452649657 0.014542 0.332E-05
|
|
|
|
|
5 -263.3452723348 0.014542 0.226E-06
|
|
|
|
|
6 -263.3452727777 0.014538 0.126E-07
|
|
|
|
|
7 -263.3452728057 0.014538 0.680E-09
|
|
|
|
|
8 -263.3452728073 0.014538 0.356E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.461750 GB ] [ VIRT MEM : 8.672001 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 100.962754 s ] [ CPU TIME: 6614.140107 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.445465 GB ] [ VIRT MEM : 8.644161 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 100.965312 s ] [ CPU TIME: 6614.324245 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.3452728072571
|
|
|
|
|
* S^2 of state 1 0.1453817931326483E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 40960
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.431507 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 101.916989 s ] [ CPU TIME: 6662.133972 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.431507 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 101.917455 s ] [ CPU TIME: 6662.167863 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.3452728072571
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.431156 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 101.931800 s ] [ CPU TIME: 6663.197486 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.431156 GB ] [ VIRT MEM : 8.626411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 101.932259 s ] [ CPU TIME: 6663.230758 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 51485
|
|
|
|
|
* Number of fragmented tasks 8938
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.4496032416820526
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5589706068 0.303E-02 1.0985405160 0.0442484427 13.3190
|
|
|
|
|
6 -263.5598805815 0.166E-02 1.1010366299 0.0445017757 16.4413
|
|
|
|
|
8 -263.5595635821 0.118E-02 1.0974430630 0.0445000146 19.3233
|
|
|
|
|
9 -263.5595523948 0.105E-02 1.0975340356 0.0444951398 21.2652
|
|
|
|
|
11 -263.5598571476 0.879E-03 1.0998246217 0.0445291225 22.9571
|
|
|
|
|
12 -263.5600485341 0.824E-03 1.1008393786 0.0445583522 26.7580
|
|
|
|
|
15 -263.5594934073 0.724E-03 1.0967363331 0.0444931159 28.6251
|
|
|
|
|
17 -263.5594640191 0.638E-03 1.0964957102 0.0444935315 29.9374
|
|
|
|
|
18 -263.5596418308 0.628E-03 1.0977658048 0.0445193427 31.6958
|
|
|
|
|
19 -263.5596153656 0.587E-03 1.0974199113 0.0445160180 32.8236
|
|
|
|
|
20 -263.5597266653 0.567E-03 1.0975566883 0.0445510846 34.6354
|
|
|
|
|
21 -263.5597912646 0.543E-03 1.0980333181 0.0445599546 35.6531
|
|
|
|
|
23 -263.5598346862 0.487E-03 1.0976047845 0.0445885126 37.2625
|
|
|
|
|
24 -263.5596884298 0.484E-03 1.0967466273 0.0445610428 38.6277
|
|
|
|
|
26 -263.5596747561 0.454E-03 1.0972018888 0.0445427292 39.9761
|
|
|
|
|
27 -263.5598293568 0.449E-03 1.0978868918 0.0445782205 41.5313
|
|
|
|
|
28 -263.5598005346 0.433E-03 1.0978452950 0.0445687912 42.9840
|
|
|
|
|
29 -263.5596692746 0.439E-03 1.0968275035 0.0445531821 44.2861
|
|
|
|
|
30 -263.5597169511 0.426E-03 1.0973286803 0.0445524054 46.0702
|
|
|
|
|
31 -263.5596457484 0.399E-03 1.0968469644 0.0445422248 47.2964
|
|
|
|
|
32 -263.5596155267 0.387E-03 1.0965376373 0.0445404298 48.7758
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.721748 GB ] [ VIRT MEM : 8.861828 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 152.690096 s ] [ CPU TIME: 10284.471534 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.721748 GB ] [ VIRT MEM : 8.861828 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 152.690536 s ] [ CPU TIME: 10284.504466 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.7578692891047404
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 40960
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.34527281
|
|
|
|
|
# PT2 -0.21433426 0.00037530
|
|
|
|
|
# rPT2 -0.20519544 0.00035930
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.55960707 0.00037530
|
|
|
|
|
# E+rPT2 -263.55046825 0.00035930
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40960
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 1.453817931326483E-002
|
|
|
|
|
E = -263.345272807257
|
|
|
|
|
Variance = 1.09653381874183
|
|
|
|
|
PT norm = 0.211038301658386
|
|
|
|
|
PT2 = -0.214334261810803
|
|
|
|
|
rPT2 = -0.205195438745966
|
|
|
|
|
E+PT2 = -263.559607069068 +/- 3.752975203182324E-004
|
|
|
|
|
E+rPT2 = -263.550468246003 +/- 3.592955166913569E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.18098153542
|
|
|
|
|
Vee = 296.691420579912
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.062243771073
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.2563 -263.59491749
|
|
|
|
|
-0.3150 -263.59696819
|
|
|
|
|
-0.3761 -263.59652503
|
|
|
|
|
-0.4382 -263.59413561
|
|
|
|
|
-0.4959 -263.59233558
|
|
|
|
|
-0.5464 -263.59025175
|
|
|
|
|
-0.5866 -263.58918551
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique alpha determinants 11346
|
|
|
|
|
* Number of unique beta determinants 11338
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.727467 GB ] [ VIRT MEM : 8.861828 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.328858 s ] [ CPU TIME: 10330.140466 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 81920
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.1422850005328655
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.3452732682 0.014538 0.105E-01
|
|
|
|
|
2 -263.3874582868 0.006964 0.364E-03
|
|
|
|
|
3 -263.3882431347 0.006704 0.679E-04
|
|
|
|
|
4 -263.3883154521 0.006740 0.463E-05
|
|
|
|
|
5 -263.3883240079 0.006746 0.648E-06
|
|
|
|
|
6 -263.3883250258 0.006746 0.468E-07
|
|
|
|
|
7 -263.3883251374 0.006747 0.367E-08
|
|
|
|
|
8 -263.3883251463 0.006748 0.231E-09
|
|
|
|
|
9 -263.3883251469 0.006748 0.140E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.817303 GB ] [ VIRT MEM : 8.969238 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 157.221346 s ] [ CPU TIME: 10609.687148 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.780708 GB ] [ VIRT MEM : 8.913567 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 157.226650 s ] [ CPU TIME: 10610.067699 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.3883251468607
|
|
|
|
|
* S^2 of state 1 0.6747876050102050E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 81920
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.750748 GB ] [ VIRT MEM : 8.878368 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 158.704725 s ] [ CPU TIME: 10673.466199 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.750748 GB ] [ VIRT MEM : 8.878368 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 158.705300 s ] [ CPU TIME: 10673.507936 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.3883251468607
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.759979 GB ] [ VIRT MEM : 8.888157 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 158.734937 s ] [ CPU TIME: 10675.635798 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.759979 GB ] [ VIRT MEM : 8.888157 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 158.735494 s ] [ CPU TIME: 10675.676182 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 109176
|
|
|
|
|
* Number of fragmented tasks 11852
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.8933645427227020
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5640777672 0.148E-02 0.9556877465 0.0342286030 18.0853
|
|
|
|
|
4 -263.5637067622 0.855E-03 0.9542040236 0.0341052272 21.2752
|
|
|
|
|
5 -263.5642139309 0.805E-03 0.9583859047 0.0341860135 24.3254
|
|
|
|
|
6 -263.5648453043 0.929E-03 0.9639620921 0.0342662138 26.8991
|
|
|
|
|
7 -263.5648434248 0.778E-03 0.9617014525 0.0343258791 29.6999
|
|
|
|
|
8 -263.5646141558 0.709E-03 0.9612201676 0.0342582783 31.8102
|
|
|
|
|
9 -263.5646436324 0.608E-03 0.9629880177 0.0342045893 36.1893
|
|
|
|
|
12 -263.5649341303 0.565E-03 0.9651561185 0.0342348824 40.1447
|
|
|
|
|
13 -263.5651011247 0.546E-03 0.9663646517 0.0342539191 41.9093
|
|
|
|
|
14 -263.5650308533 0.520E-03 0.9649021047 0.0342825556 46.8931
|
|
|
|
|
17 -263.5651509012 0.557E-03 0.9652479221 0.0343207810 48.5272
|
|
|
|
|
18 -263.5648338277 0.586E-03 0.9630418389 0.0342778003 51.8513
|
|
|
|
|
19 -263.5647200347 0.565E-03 0.9623768797 0.0342575078 54.0720
|
|
|
|
|
20 -263.5644783649 0.589E-03 0.9605791805 0.0342256041 58.1157
|
|
|
|
|
23 -263.5641124121 0.520E-03 0.9583154974 0.0341663887 59.1231
|
|
|
|
|
24 -263.5642027451 0.488E-03 0.9581430365 0.0342061096 62.0737
|
|
|
|
|
25 -263.5640763584 0.485E-03 0.9572473009 0.0341879658 63.3781
|
|
|
|
|
27 -263.5641802551 0.461E-03 0.9578449668 0.0342086467 67.4453
|
|
|
|
|
28 -263.5642141468 0.446E-03 0.9574552766 0.0342318821 68.8493
|
|
|
|
|
29 -263.5643347977 0.447E-03 0.9581985150 0.0342570318 71.4030
|
|
|
|
|
30 -263.5643969105 0.436E-03 0.9583008425 0.0342734616 72.8166
|
|
|
|
|
31 -263.5644628468 0.427E-03 0.9587336149 0.0342827717 74.7103
|
|
|
|
|
32 -263.5645302824 0.397E-03 0.9595640050 0.0342812185 77.4311
|
|
|
|
|
33 -263.5645986077 0.391E-03 0.9594506674 0.0343100206 79.4913
|
|
|
|
|
34 -263.5646429559 0.355E-03 0.9599748953 0.0343107705 81.7861
|
|
|
|
|
37 -263.5646982869 0.332E-03 0.9605182181 0.0343142094 85.1275
|
|
|
|
|
38 -263.5647440151 0.326E-03 0.9606546701 0.0343259556 86.8370
|
|
|
|
|
40 -263.5648740325 0.326E-03 0.9609388829 0.0343619812 90.3066
|
|
|
|
|
41 -263.5648501905 0.319E-03 0.9609413562 0.0343524306 91.4748
|
|
|
|
|
42 -263.5646815195 0.327E-03 0.9601164225 0.0343168146 94.7808
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.445431 GB ] [ VIRT MEM : 9.409210 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 253.822772 s ] [ CPU TIME: 17468.240734 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.445431 GB ] [ VIRT MEM : 9.409210 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 253.823327 s ] [ CPU TIME: 17468.281206 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8007696693383287
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 81920
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.38832515
|
|
|
|
|
# PT2 -0.17635637 0.00032705
|
|
|
|
|
# rPT2 -0.17050518 0.00031620
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.56468152 0.00032705
|
|
|
|
|
# E+rPT2 -263.55883032 0.00031620
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 81920
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 6.747876050102050E-003
|
|
|
|
|
E = -263.388325146861
|
|
|
|
|
Variance = 0.960116422540701
|
|
|
|
|
PT norm = 0.185247981255580
|
|
|
|
|
PT2 = -0.176356372622488
|
|
|
|
|
rPT2 = -0.170505178046085
|
|
|
|
|
E+PT2 = -263.564681519483 +/- 3.270542640567803E-004
|
|
|
|
|
E+rPT2 = -263.558830324907 +/- 3.162031782265293E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.16619975166
|
|
|
|
|
Vee = 296.617423856760
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.078406370866
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.2052 -263.59993056
|
|
|
|
|
-0.2563 -263.59712503
|
|
|
|
|
-0.3150 -263.59754074
|
|
|
|
|
-0.3761 -263.59707399
|
|
|
|
|
-0.4382 -263.59526581
|
|
|
|
|
-0.4959 -263.59375699
|
|
|
|
|
-0.5464 -263.59201190
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 23193
|
|
|
|
|
* Number of unique alpha determinants 23288
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.434589 GB ] [ VIRT MEM : 9.393169 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 255.514718 s ] [ CPU TIME: 17589.422201 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 163840
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.2862061001360416
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.3883252472 0.006748 0.552E-02
|
|
|
|
|
2 -263.4111564255 0.003689 0.458E-03
|
|
|
|
|
3 -263.4119330583 0.003673 0.640E-04
|
|
|
|
|
4 -263.4120716552 0.003775 0.168E-04
|
|
|
|
|
5 -263.4121016310 0.003824 0.118E-05
|
|
|
|
|
6 -263.4121044871 0.003831 0.150E-06
|
|
|
|
|
7 -263.4121047811 0.003833 0.155E-07
|
|
|
|
|
8 -263.4121048168 0.003831 0.129E-08
|
|
|
|
|
9 -263.4121048198 0.003831 0.734E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.616402 GB ] [ VIRT MEM : 9.616833 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 269.407592 s ] [ CPU TIME: 18574.244424 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.543316 GB ] [ VIRT MEM : 9.505985 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 269.417760 s ] [ CPU TIME: 18574.976544 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4121048197598
|
|
|
|
|
* S^2 of state 1 0.3830526508318957E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 163840
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.472908 GB ] [ VIRT MEM : 9.432251 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 272.105002 s ] [ CPU TIME: 18667.038543 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 163839
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.472908 GB ] [ VIRT MEM : 9.432251 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 272.105779 s ] [ CPU TIME: 18667.094699 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 163839
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4121048197598
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.492542 GB ] [ VIRT MEM : 9.452766 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 272.165203 s ] [ CPU TIME: 18671.362053 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 163839
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.492542 GB ] [ VIRT MEM : 9.452766 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 272.165967 s ] [ CPU TIME: 18671.417352 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 163839
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 213595
|
|
|
|
|
* Number of fragmented tasks 13864
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 1.780887117721140
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5682966024 0.249E-02 0.8850427535 0.0290886009 33.2605
|
|
|
|
|
4 -263.5688445605 0.218E-02 0.8875936926 0.0291939114 41.3922
|
|
|
|
|
5 -263.5678299386 0.194E-02 0.8807399297 0.0290484556 45.9810
|
|
|
|
|
7 -263.5688407911 0.148E-02 0.8873889724 0.0292106008 48.3776
|
|
|
|
|
8 -263.5689714983 0.127E-02 0.8885164759 0.0292140749 52.8403
|
|
|
|
|
9 -263.5688920503 0.110E-02 0.8897455696 0.0291473168 58.7038
|
|
|
|
|
10 -263.5686126163 0.102E-02 0.8890303976 0.0290760134 64.8942
|
|
|
|
|
12 -263.5688160800 0.885E-03 0.8900477355 0.0291084575 68.4923
|
|
|
|
|
13 -263.5685240316 0.866E-03 0.8887737012 0.0290434285 72.2485
|
|
|
|
|
14 -263.5689700480 0.857E-03 0.8909915986 0.0291365119 74.2282
|
|
|
|
|
15 -263.5687297435 0.833E-03 0.8886339098 0.0291179605 76.4040
|
|
|
|
|
17 -263.5687646472 0.769E-03 0.8894871827 0.0291014596 80.1523
|
|
|
|
|
18 -263.5686763641 0.716E-03 0.8887389055 0.0290970951 82.0104
|
|
|
|
|
19 -263.5684122054 0.728E-03 0.8870707596 0.0290546350 85.5794
|
|
|
|
|
20 -263.5684536773 0.692E-03 0.8873740596 0.0290623895 88.0604
|
|
|
|
|
21 -263.5684202885 0.655E-03 0.8870861091 0.0290550541 92.3656
|
|
|
|
|
24 -263.5680419849 0.597E-03 0.8840669544 0.0290190811 97.6539
|
|
|
|
|
25 -263.5680017862 0.574E-03 0.8835295737 0.0290200704 99.2391
|
|
|
|
|
26 -263.5679955872 0.551E-03 0.8833175916 0.0290253103 101.3562
|
|
|
|
|
27 -263.5679529231 0.532E-03 0.8829039511 0.0290228268 108.1824
|
|
|
|
|
28 -263.5680036584 0.515E-03 0.8837642124 0.0290162299 111.0777
|
|
|
|
|
29 -263.5680764755 0.502E-03 0.8844546316 0.0290213939 116.0223
|
|
|
|
|
30 -263.5680533498 0.511E-03 0.8841944228 0.0290243486 118.7463
|
|
|
|
|
32 -263.5681182724 0.488E-03 0.8840003504 0.0290555156 122.4652
|
|
|
|
|
33 -263.5681688771 0.495E-03 0.8845988926 0.0290573546 125.9235
|
|
|
|
|
34 -263.5681582881 0.480E-03 0.8847338218 0.0290492841 129.0863
|
|
|
|
|
36 -263.5683042866 0.461E-03 0.8860729928 0.0290604746 130.1137
|
|
|
|
|
37 -263.5684152195 0.462E-03 0.8865346003 0.0290849192 134.4899
|
|
|
|
|
38 -263.5684291128 0.450E-03 0.8864238476 0.0290916237 136.9183
|
|
|
|
|
39 -263.5684230350 0.433E-03 0.8865361078 0.0290854535 138.8836
|
|
|
|
|
40 -263.5684666025 0.424E-03 0.8868243312 0.0290909702 140.8934
|
|
|
|
|
41 -263.5684163111 0.417E-03 0.8866393456 0.0290787972 145.1903
|
|
|
|
|
42 -263.5684085242 0.407E-03 0.8865550089 0.0290784649 148.0656
|
|
|
|
|
43 -263.5685109738 0.384E-03 0.8871464882 0.0290943831 149.6062
|
|
|
|
|
44 -263.5684911274 0.375E-03 0.8869383554 0.0290920871 150.8273
|
|
|
|
|
45 -263.5684388231 0.371E-03 0.8868496359 0.0290771612 153.2269
|
|
|
|
|
47 -263.5684142251 0.350E-03 0.8865941593 0.0290754001 158.6102
|
|
|
|
|
48 -263.5684426123 0.344E-03 0.8868788470 0.0290770737 160.3162
|
|
|
|
|
50 -263.5684883669 0.329E-03 0.8868989919 0.0290915595 161.4583
|
|
|
|
|
51 -263.5684760663 0.323E-03 0.8865574949 0.0290977592 171.2564
|
|
|
|
|
55 -263.5683354282 0.301E-03 0.8852465733 0.0290864329 172.9813
|
|
|
|
|
56 -263.5683741618 0.298E-03 0.8855130014 0.0290939639 175.7620
|
|
|
|
|
58 -263.5684148629 0.286E-03 0.8854063515 0.0291130165 181.5439
|
|
|
|
|
62 -263.5683581947 0.280E-03 0.8854573196 0.0290912018 184.0124
|
|
|
|
|
63 -263.5683894780 0.277E-03 0.8857562295 0.0290931789 189.0032
|
|
|
|
|
68 -263.5684138953 0.267E-03 0.8858984924 0.0290968592 192.9564
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.380260 GB ] [ VIRT MEM : 10.129055 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 465.718056 s ] [ CPU TIME: 32505.826221 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 163839
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.380260 GB ] [ VIRT MEM : 10.129055 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 465.718827 s ] [ CPU TIME: 32505.881197 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 163839
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 17
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8236204058546136
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 163840
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.41210482
|
|
|
|
|
# PT2 -0.15627131 0.00026601
|
|
|
|
|
# rPT2 -0.15185356 0.00025849
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.56837613 0.00026601
|
|
|
|
|
# E+rPT2 -263.56395838 0.00025849
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 163840
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 3.830526508318957E-003
|
|
|
|
|
E = -263.412104819760
|
|
|
|
|
Variance = 0.885614845592542
|
|
|
|
|
PT norm = 0.170564391891527
|
|
|
|
|
PT2 = -0.156271314832697
|
|
|
|
|
rPT2 = -0.151853558936372
|
|
|
|
|
E+PT2 = -263.568376134592 +/- 2.660050848751803E-004
|
|
|
|
|
E+rPT2 = -263.563958378696 +/- 2.584851792967452E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.15033478049
|
|
|
|
|
Vee = 296.564232015958
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.091953567595
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1705 -263.60570881
|
|
|
|
|
-0.2052 -263.60196134
|
|
|
|
|
-0.2563 -263.59892960
|
|
|
|
|
-0.3150 -263.59860439
|
|
|
|
|
-0.3761 -263.59796837
|
|
|
|
|
-0.4382 -263.59637021
|
|
|
|
|
-0.4959 -263.59499939
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 46147
|
|
|
|
|
* Number of unique alpha determinants 47048
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.424522 GB ] [ VIRT MEM : 10.170086 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 469.784868 s ] [ CPU TIME: 32797.395584 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 327680
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 0.5736819840967655
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4121051020 0.003831 0.265E-02
|
|
|
|
|
2 -263.4232614315 0.003481 0.491E-03
|
|
|
|
|
3 -263.4239175175 0.003698 0.104E-03
|
|
|
|
|
4 -263.4241604922 0.003955 0.389E-04
|
|
|
|
|
5 -263.4242371240 0.004037 0.277E-05
|
|
|
|
|
6 -263.4242440328 0.004033 0.488E-06
|
|
|
|
|
7 -263.4242450406 0.004016 0.661E-07
|
|
|
|
|
8 -263.4242452179 0.004005 0.843E-08
|
|
|
|
|
9 -263.4242452414 0.004002 0.925E-09
|
|
|
|
|
10 -263.4242452442 0.004001 0.128E-09
|
|
|
|
|
11 -263.4242452445 0.004001 0.123E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.759090 GB ] [ VIRT MEM : 10.550903 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 510.495239 s ] [ CPU TIME: 35651.736049 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.436920 GB ] [ VIRT MEM : 10.183216 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 510.533063 s ] [ CPU TIME: 35654.453031 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4242452445174
|
|
|
|
|
* S^2 of state 1 0.4001096384394148E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 327680
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.440590 GB ] [ VIRT MEM : 10.183216 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 515.286449 s ] [ CPU TIME: 35759.843533 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 327679
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.440590 GB ] [ VIRT MEM : 10.183216 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 515.287602 s ] [ CPU TIME: 35759.925080 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 327679
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4242452445174
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.479610 GB ] [ VIRT MEM : 10.223263 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 515.440969 s ] [ CPU TIME: 35770.888040 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 327679
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.479610 GB ] [ VIRT MEM : 10.223263 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 515.442113 s ] [ CPU TIME: 35770.970708 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 327679
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 408139
|
|
|
|
|
* Number of fragmented tasks 15404
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 3.555932321883738
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5702536271 0.122E-02 0.8438310407 0.0265770979 62.7678
|
|
|
|
|
4 -263.5715856636 0.164E-02 0.8524798857 0.0268239602 74.4251
|
|
|
|
|
5 -263.5709239655 0.139E-02 0.8498493205 0.0266708463 75.9518
|
|
|
|
|
6 -263.5725613169 0.206E-02 0.8601462523 0.0269324800 89.0900
|
|
|
|
|
8 -263.5715564095 0.161E-02 0.8531988312 0.0267835224 93.9849
|
|
|
|
|
9 -263.5713125143 0.141E-02 0.8525312798 0.0267109485 102.6740
|
|
|
|
|
11 -263.5718280967 0.124E-02 0.8560073706 0.0267857493 109.7349
|
|
|
|
|
12 -263.5722829294 0.122E-02 0.8596542328 0.0268367933 112.1199
|
|
|
|
|
14 -263.5717671095 0.110E-02 0.8567506776 0.0267404599 122.5368
|
|
|
|
|
18 -263.5721480967 0.931E-03 0.8587309744 0.0268069777 137.2230
|
|
|
|
|
20 -263.5718700429 0.879E-03 0.8560110540 0.0267875404 152.7207
|
|
|
|
|
23 -263.5715861557 0.781E-03 0.8540475028 0.0267452404 157.2465
|
|
|
|
|
26 -263.5713474755 0.725E-03 0.8519052842 0.0267222954 160.2679
|
|
|
|
|
27 -263.5713483403 0.697E-03 0.8516446124 0.0267310708 176.4231
|
|
|
|
|
28 -263.5711658923 0.696E-03 0.8503838583 0.0267051332 178.0658
|
|
|
|
|
30 -263.5714241662 0.664E-03 0.8517288624 0.0267503884 187.0408
|
|
|
|
|
31 -263.5713193216 0.651E-03 0.8509311120 0.0267356891 189.8483
|
|
|
|
|
33 -263.5712206530 0.621E-03 0.8501813754 0.0267250112 194.4710
|
|
|
|
|
34 -263.5711109038 0.613E-03 0.8500747728 0.0266906637 204.9809
|
|
|
|
|
37 -263.5712874806 0.587E-03 0.8507463743 0.0267343047 206.3419
|
|
|
|
|
38 -263.5712489930 0.563E-03 0.8504317475 0.0267325342 214.9128
|
|
|
|
|
40 -263.5713214946 0.537E-03 0.8510052099 0.0267403933 220.9373
|
|
|
|
|
41 -263.5712550432 0.528E-03 0.8504635523 0.0267316564 230.4839
|
|
|
|
|
42 -263.5711781398 0.507E-03 0.8499836607 0.0267169594 234.4130
|
|
|
|
|
44 -263.5712253811 0.486E-03 0.8505077017 0.0267182908 241.6189
|
|
|
|
|
46 -263.5711736492 0.482E-03 0.8500215665 0.0267144177 243.2939
|
|
|
|
|
49 -263.5710607296 0.447E-03 0.8493718941 0.0266913387 247.4500
|
|
|
|
|
52 -263.5711078915 0.420E-03 0.8499499941 0.0266914031 256.1609
|
|
|
|
|
54 -263.5710573057 0.409E-03 0.8496146258 0.0266832282 263.6979
|
|
|
|
|
56 -263.5710762716 0.384E-03 0.8494541956 0.0266930038 270.2289
|
|
|
|
|
58 -263.5709491002 0.393E-03 0.8488203239 0.0266688346 274.9020
|
|
|
|
|
60 -263.5708572087 0.387E-03 0.8480924832 0.0266580910 283.0970
|
|
|
|
|
67 -263.5709597845 0.348E-03 0.8484845364 0.0266829129 289.5560
|
|
|
|
|
70 -263.5709070838 0.335E-03 0.8481278802 0.0266742351 302.7523
|
|
|
|
|
74 -263.5708990729 0.324E-03 0.8482073899 0.0266703654 308.4710
|
|
|
|
|
78 -263.5707990510 0.308E-03 0.8477631271 0.0266497523 328.8699
|
|
|
|
|
82 -263.5708486496 0.302E-03 0.8480121970 0.0266603570 330.5024
|
|
|
|
|
87 -263.5708650180 0.305E-03 0.8479495655 0.0266690207 335.1139
|
|
|
|
|
89 -263.5708750002 0.301E-03 0.8480418270 0.0266706203 343.1319
|
|
|
|
|
91 -263.5708880156 0.294E-03 0.8482079022 0.0266700011 350.1251
|
|
|
|
|
94 -263.5709413210 0.298E-03 0.8485947128 0.0266773900 354.2889
|
|
|
|
|
97 -263.5709105981 0.290E-03 0.8485343734 0.0266692562 361.6102
|
|
|
|
|
98 -263.5709016079 0.287E-03 0.8484720150 0.0266676586 362.9080
|
|
|
|
|
101 -263.5708201677 0.286E-03 0.8479716518 0.0266542705 364.1553
|
|
|
|
|
104 -263.5707494279 0.284E-03 0.8473788652 0.0266458154 368.5452
|
|
|
|
|
109 -263.5707007981 0.282E-03 0.8471833289 0.0266360374 381.5514
|
|
|
|
|
110 -263.5706838424 0.280E-03 0.8470379110 0.0266337889 384.2784
|
|
|
|
|
114 -263.5706437591 0.273E-03 0.8469590893 0.0266229110 392.2215
|
|
|
|
|
117 -263.5706651171 0.268E-03 0.8470079715 0.0266280961 396.5210
|
|
|
|
|
119 -263.5706671140 0.265E-03 0.8470507800 0.0266273940 400.4649
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.189125 GB ] [ VIRT MEM : 10.490562 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 919.028078 s ] [ CPU TIME: 64650.772940 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 327679
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.189125 GB ] [ VIRT MEM : 10.490562 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 919.029222 s ] [ CPU TIME: 64650.854414 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 327679
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8348907553251461
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 327680
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.42424524
|
|
|
|
|
# PT2 -0.14643047 0.00025959
|
|
|
|
|
# rPT2 -0.14263237 0.00025286
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57067571 0.00025959
|
|
|
|
|
# E+rPT2 -263.56687762 0.00025286
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 327680
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 4.001096384394148E-003
|
|
|
|
|
E = -263.424245244517
|
|
|
|
|
Variance = 0.847105599309280
|
|
|
|
|
PT norm = 0.163182632495076
|
|
|
|
|
PT2 = -0.146430470332757
|
|
|
|
|
rPT2 = -0.142632373957758
|
|
|
|
|
E+PT2 = -263.570675714850 +/- 2.595943497590250E-004
|
|
|
|
|
E+rPT2 = -263.566877618475 +/- 2.528610219444704E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.14857632809
|
|
|
|
|
Vee = 296.533537571255
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.108749135141
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1519 -263.61203213
|
|
|
|
|
-0.1705 -263.60766162
|
|
|
|
|
-0.2052 -263.60356385
|
|
|
|
|
-0.2563 -263.60033930
|
|
|
|
|
-0.3150 -263.59960856
|
|
|
|
|
-0.3761 -263.59883655
|
|
|
|
|
-0.4382 -263.59732990
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 92072
|
|
|
|
|
* Number of unique alpha determinants 94873
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.554295 GB ] [ VIRT MEM : 9.870083 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 929.004871 s ] [ CPU TIME: 65365.386984 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 655360
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 1.149534769356251
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4242452515 0.004001 0.125E-02
|
|
|
|
|
2 -263.4297334202 0.004425 0.155E-03
|
|
|
|
|
3 -263.4299375268 0.004527 0.319E-04
|
|
|
|
|
4 -263.4300082480 0.004668 0.991E-05
|
|
|
|
|
5 -263.4300327124 0.004740 0.125E-05
|
|
|
|
|
6 -263.4300365082 0.004741 0.301E-06
|
|
|
|
|
7 -263.4300371931 0.004735 0.623E-07
|
|
|
|
|
8 -263.4300373442 0.004728 0.846E-08
|
|
|
|
|
9 -263.4300373650 0.004724 0.931E-09
|
|
|
|
|
10 -263.4300373678 0.004723 0.173E-09
|
|
|
|
|
11 -263.4300373682 0.004722 0.233E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.186932 GB ] [ VIRT MEM : 10.590454 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1027.975921 s ] [ CPU TIME: 72268.427569 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.542431 GB ] [ VIRT MEM : 9.856556 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1028.063770 s ] [ CPU TIME: 72274.538483 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4300373682070
|
|
|
|
|
* S^2 of state 1 0.4722384147264043E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 655360
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.511745 GB ] [ VIRT MEM : 9.822639 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1036.366490 s ] [ CPU TIME: 72427.893880 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 655353
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.511745 GB ] [ VIRT MEM : 9.822639 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1036.368394 s ] [ CPU TIME: 72428.030916 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 655353
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4300373682070
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.517330 GB ] [ VIRT MEM : 9.829876 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1036.705838 s ] [ CPU TIME: 72452.155580 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 655353
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.517330 GB ] [ VIRT MEM : 9.829876 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1036.707704 s ] [ CPU TIME: 72452.290045 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 655353
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 809681
|
|
|
|
|
* Number of fragmented tasks 16280
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 7.106059343777597
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5684699382 0.166E-02 0.8068911487 0.0249650043 106.1693
|
|
|
|
|
4 -263.5690963240 0.158E-02 0.8118562700 0.0250381833 123.5543
|
|
|
|
|
5 -263.5700422629 0.164E-02 0.8177078156 0.0251997030 136.8718
|
|
|
|
|
6 -263.5712063949 0.180E-02 0.8251761605 0.0253837863 143.8652
|
|
|
|
|
7 -263.5711980153 0.151E-02 0.8263481461 0.0253542894 149.5642
|
|
|
|
|
8 -263.5710987833 0.130E-02 0.8256817613 0.0253456127 160.4066
|
|
|
|
|
9 -263.5711607830 0.115E-02 0.8259622328 0.0253563123 172.5452
|
|
|
|
|
12 -263.5715469955 0.913E-03 0.8268270249 0.0254685469 188.0632
|
|
|
|
|
14 -263.5721537451 0.919E-03 0.8313114541 0.0255518808 209.1482
|
|
|
|
|
18 -263.5719784662 0.717E-03 0.8294821838 0.0255398818 220.2252
|
|
|
|
|
19 -263.5717349636 0.722E-03 0.8285503320 0.0254845517 236.7282
|
|
|
|
|
20 -263.5714157117 0.757E-03 0.8265478872 0.0254320141 245.6366
|
|
|
|
|
22 -263.5712033842 0.687E-03 0.8250278595 0.0253995237 250.3549
|
|
|
|
|
24 -263.5713898975 0.671E-03 0.8267804692 0.0254134358 257.3600
|
|
|
|
|
26 -263.5714868709 0.622E-03 0.8269388612 0.0254445547 272.1102
|
|
|
|
|
27 -263.5715530494 0.602E-03 0.8272636563 0.0254563294 276.2682
|
|
|
|
|
28 -263.5714329900 0.592E-03 0.8267117896 0.0254321488 289.1942
|
|
|
|
|
29 -263.5713176729 0.583E-03 0.8258640092 0.0254160034 293.9983
|
|
|
|
|
30 -263.5714208656 0.564E-03 0.8264755773 0.0254305591 310.2614
|
|
|
|
|
32 -263.5714858842 0.530E-03 0.8266084567 0.0254514107 315.8162
|
|
|
|
|
33 -263.5714439711 0.507E-03 0.8260011474 0.0254545628 322.3622
|
|
|
|
|
34 -263.5713815444 0.496E-03 0.8259188530 0.0254347825 323.7942
|
|
|
|
|
35 -263.5713796678 0.481E-03 0.8262084143 0.0254246864 337.3413
|
|
|
|
|
39 -263.5713040285 0.445E-03 0.8261323177 0.0254003299 342.7172
|
|
|
|
|
40 -263.5713152432 0.434E-03 0.8261096734 0.0254048575 357.5482
|
|
|
|
|
42 -263.5712418503 0.403E-03 0.8257449524 0.0253924556 371.3722
|
|
|
|
|
43 -263.5712688297 0.394E-03 0.8261430358 0.0253927480 379.3937
|
|
|
|
|
45 -263.5713101263 0.366E-03 0.8265415380 0.0253959827 381.8351
|
|
|
|
|
46 -263.5712254665 0.363E-03 0.8261751932 0.0253763281 387.8912
|
|
|
|
|
47 -263.5712976625 0.363E-03 0.8266358713 0.0253872628 402.4847
|
|
|
|
|
48 -263.5713362513 0.357E-03 0.8266789861 0.0253980909 408.6350
|
|
|
|
|
51 -263.5713187890 0.340E-03 0.8267200975 0.0253903982 414.7572
|
|
|
|
|
52 -263.5712638029 0.338E-03 0.8265135342 0.0253772042 418.2462
|
|
|
|
|
53 -263.5712534263 0.332E-03 0.8264066377 0.0253768691 428.1062
|
|
|
|
|
56 -263.5713531730 0.346E-03 0.8270016024 0.0253935189 430.3742
|
|
|
|
|
58 -263.5714891943 0.359E-03 0.8277948517 0.0254171470 437.8305
|
|
|
|
|
60 -263.5715219529 0.351E-03 0.8279400019 0.0254249690 442.5782
|
|
|
|
|
61 -263.5714501753 0.353E-03 0.8273028841 0.0254179600 444.5512
|
|
|
|
|
62 -263.5715913061 0.375E-03 0.8281964701 0.0254414453 446.6622
|
|
|
|
|
64 -263.5716266254 0.366E-03 0.8284715767 0.0254472896 456.0642
|
|
|
|
|
69 -263.5715743459 0.333E-03 0.8283285301 0.0254318414 470.5442
|
|
|
|
|
70 -263.5715298315 0.332E-03 0.8281212299 0.0254228820 481.9852
|
|
|
|
|
75 -263.5714577206 0.317E-03 0.8278683317 0.0254057704 488.7703
|
|
|
|
|
77 -263.5715576474 0.317E-03 0.8283771986 0.0254256584 491.7333
|
|
|
|
|
78 -263.5715293471 0.314E-03 0.8283124557 0.0254179540 508.7713
|
|
|
|
|
82 -263.5715447632 0.295E-03 0.8284474322 0.0254173384 519.7835
|
|
|
|
|
84 -263.5715351127 0.291E-03 0.8283702691 0.0254157034 525.3593
|
|
|
|
|
86 -263.5716012371 0.288E-03 0.8287356316 0.0254275143 528.6792
|
|
|
|
|
87 -263.5715593351 0.288E-03 0.8283820336 0.0254233716 540.2082
|
|
|
|
|
91 -263.5717253772 0.284E-03 0.8295261175 0.0254479379 543.5976
|
|
|
|
|
92 -263.5717200638 0.281E-03 0.8294399269 0.0254483866 553.0812
|
|
|
|
|
93 -263.5717431032 0.279E-03 0.8295633188 0.0254525063 555.7880
|
|
|
|
|
94 -263.5717125414 0.278E-03 0.8294945768 0.0254442025 560.2293
|
|
|
|
|
96 -263.5717325311 0.273E-03 0.8296503775 0.0254455602 565.9091
|
|
|
|
|
100 -263.5716928239 0.263E-03 0.8294732695 0.0254366334 572.4034
|
|
|
|
|
103 -263.5716924810 0.256E-03 0.8294601394 0.0254375645 592.9184
|
|
|
|
|
107 -263.5718108054 0.257E-03 0.8303315356 0.0254524650 596.7620
|
|
|
|
|
110 -263.5718631022 0.252E-03 0.8305936944 0.0254624306 601.7232
|
|
|
|
|
114 -263.5719197801 0.248E-03 0.8310930244 0.0254676925 621.1893
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.466976 GB ] [ VIRT MEM : 10.354469 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1660.236879 s ] [ CPU TIME: 117048.431452 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 655353
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.466976 GB ] [ VIRT MEM : 10.354469 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1660.238746 s ] [ CPU TIME: 117048.565825 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 655353
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8400648694406562
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 655360
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.43003737
|
|
|
|
|
# PT2 -0.14194166 0.00024299
|
|
|
|
|
# rPT2 -0.13841439 0.00023695
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57197903 0.00024299
|
|
|
|
|
# E+rPT2 -263.56845176 0.00023695
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 655360
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 4.722384147264043E-003
|
|
|
|
|
E = -263.430037368207
|
|
|
|
|
Variance = 0.831262677566780
|
|
|
|
|
PT norm = 0.159635297190616
|
|
|
|
|
PT2 = -0.141941662488039
|
|
|
|
|
rPT2 = -0.138414389347823
|
|
|
|
|
E+PT2 = -263.571979030695 +/- 2.429933517214701E-004
|
|
|
|
|
E+rPT2 = -263.568451757555 +/- 2.369549278524369E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.15564953388
|
|
|
|
|
Vee = 296.522087059241
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.121480729257
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1426 -263.62010759
|
|
|
|
|
-0.1519 -263.61425853
|
|
|
|
|
-0.1705 -263.60924316
|
|
|
|
|
-0.2052 -263.60481070
|
|
|
|
|
-0.2563 -263.60142319
|
|
|
|
|
-0.3150 -263.60044357
|
|
|
|
|
-0.3761 -263.59957529
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 184990
|
|
|
|
|
* Number of unique alpha determinants 188627
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.912399 GB ] [ VIRT MEM : 10.026585 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1683.766745 s ] [ CPU TIME: 118712.862003 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 1310720
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 2.295639261603355
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4300373736 0.004722 0.673E-03
|
|
|
|
|
2 -263.4330216419 0.005249 0.522E-04
|
|
|
|
|
3 -263.4331046189 0.005339 0.109E-04
|
|
|
|
|
4 -263.4331237724 0.005450 0.249E-05
|
|
|
|
|
5 -263.4331299588 0.005531 0.489E-06
|
|
|
|
|
6 -263.4331311360 0.005534 0.108E-06
|
|
|
|
|
7 -263.4331313685 0.005533 0.185E-07
|
|
|
|
|
8 -263.4331314227 0.005530 0.351E-08
|
|
|
|
|
9 -263.4331314333 0.005528 0.722E-09
|
|
|
|
|
10 -263.4331314350 0.005528 0.825E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.933739 GB ] [ VIRT MEM : 11.273335 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1903.436836 s ] [ CPU TIME: 133914.022636 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.703457 GB ] [ VIRT MEM : 9.807014 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1903.570247 s ] [ CPU TIME: 133919.147672 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4331314350001
|
|
|
|
|
* S^2 of state 1 0.5527666362925144E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 1310720
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.720940 GB ] [ VIRT MEM : 9.834023 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1920.046504 s ] [ CPU TIME: 134180.523990 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 1310510
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.720940 GB ] [ VIRT MEM : 9.834023 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1920.049782 s ] [ CPU TIME: 134180.756379 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 1310510
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4331314350001
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.887974 GB ] [ VIRT MEM : 9.995182 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1920.808240 s ] [ CPU TIME: 134234.612159 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 1310510
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 4.887974 GB ] [ VIRT MEM : 9.995182 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1920.811491 s ] [ CPU TIME: 134234.846107 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 1310510
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 1562081
|
|
|
|
|
* Number of fragmented tasks 16675
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 14.20630821473896
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5759203484 0.240E-02 0.8465341365 0.0253107244 202.2869
|
|
|
|
|
4 -263.5744285302 0.237E-02 0.8330293837 0.0251782742 225.2381
|
|
|
|
|
6 -263.5751751112 0.159E-02 0.8412347284 0.0252165023 261.3411
|
|
|
|
|
7 -263.5743763872 0.157E-02 0.8327926143 0.0251822087 277.2581
|
|
|
|
|
8 -263.5734444932 0.162E-02 0.8267671454 0.0250278772 287.3376
|
|
|
|
|
9 -263.5730146104 0.148E-02 0.8232097628 0.0249856166 315.5515
|
|
|
|
|
10 -263.5725361591 0.141E-02 0.8201012993 0.0249120558 323.3211
|
|
|
|
|
12 -263.5726270437 0.124E-02 0.8201581130 0.0249464661 354.0555
|
|
|
|
|
15 -263.5725005705 0.102E-02 0.8200495054 0.0249055439 387.6661
|
|
|
|
|
18 -263.5723499640 0.950E-03 0.8196818527 0.0248631942 391.7181
|
|
|
|
|
19 -263.5725563702 0.922E-03 0.8204161150 0.0249113251 418.4845
|
|
|
|
|
20 -263.5724906705 0.877E-03 0.8195846014 0.0249155392 434.2801
|
|
|
|
|
22 -263.5725712795 0.798E-03 0.8201124136 0.0249259264 448.2261
|
|
|
|
|
24 -263.5725409387 0.765E-03 0.8189372125 0.0249493682 464.1201
|
|
|
|
|
27 -263.5724956929 0.736E-03 0.8187541956 0.0249406304 487.3561
|
|
|
|
|
28 -263.5724748948 0.709E-03 0.8187119186 0.0249325859 494.9704
|
|
|
|
|
29 -263.5726262618 0.709E-03 0.8195837943 0.0249550434 507.6431
|
|
|
|
|
30 -263.5727066074 0.690E-03 0.8201047518 0.0249663762 533.9782
|
|
|
|
|
32 -263.5728471631 0.656E-03 0.8210044181 0.0249877846 565.6911
|
|
|
|
|
33 -263.5729390950 0.650E-03 0.8218548866 0.0249975409 569.7371
|
|
|
|
|
34 -263.5728438202 0.638E-03 0.8210269927 0.0249871215 614.1482
|
|
|
|
|
38 -263.5729610355 0.605E-03 0.8213521143 0.0250173216 635.2605
|
|
|
|
|
42 -263.5729807473 0.566E-03 0.8215459030 0.0250194586 657.5233
|
|
|
|
|
45 -263.5729147587 0.528E-03 0.8211625621 0.0250091099 667.6301
|
|
|
|
|
47 -263.5728701640 0.505E-03 0.8207851686 0.0250035932 703.6041
|
|
|
|
|
48 -263.5728585323 0.494E-03 0.8208542039 0.0249975623 705.1088
|
|
|
|
|
50 -263.5729165347 0.474E-03 0.8213703551 0.0250017000 756.7662
|
|
|
|
|
61 -263.5728187884 0.408E-03 0.8209626995 0.0249760161 767.2341
|
|
|
|
|
62 -263.5728272041 0.401E-03 0.8210674389 0.0249764592 781.2631
|
|
|
|
|
67 -263.5728337767 0.387E-03 0.8209574121 0.0249817925 795.4341
|
|
|
|
|
69 -263.5728028277 0.376E-03 0.8208511105 0.0249756187 810.4091
|
|
|
|
|
71 -263.5727990150 0.365E-03 0.8208741751 0.0249726945 882.6549
|
|
|
|
|
77 -263.5727931153 0.351E-03 0.8210500943 0.0249654079 900.2601
|
|
|
|
|
80 -263.5728365516 0.326E-03 0.8212707946 0.0249747212 911.5208
|
|
|
|
|
87 -263.5727485265 0.314E-03 0.8207751801 0.0249582497 925.8717
|
|
|
|
|
91 -263.5727116885 0.302E-03 0.8205541887 0.0249511569 959.6631
|
|
|
|
|
94 -263.5726731543 0.294E-03 0.8203775340 0.0249429940 977.5391
|
|
|
|
|
97 -263.5726776611 0.291E-03 0.8202897771 0.0249474317 1010.3916
|
|
|
|
|
105 -263.5728002442 0.273E-03 0.8211462976 0.0249645656 1044.7081
|
|
|
|
|
106 -263.5728600722 0.277E-03 0.8215564920 0.0249732152 1049.8044
|
|
|
|
|
118 -263.5728959383 0.273E-03 0.8218044832 0.0249759171 1052.7862
|
|
|
|
|
122 -263.5728245760 0.266E-03 0.8214775096 0.0249619146 1071.6696
|
|
|
|
|
123 -263.5728557685 0.266E-03 0.8216671616 0.0249672323 1107.7286
|
|
|
|
|
127 -263.5727567816 0.265E-03 0.8208494926 0.0249561789 1114.7972
|
|
|
|
|
131 -263.5727950670 0.254E-03 0.8210997192 0.0249619790 1175.4949
|
|
|
|
|
136 -263.5729007298 0.262E-03 0.8218316076 0.0249777565 1212.2461
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 6.057961 GB ] [ VIRT MEM : 10.967094 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3138.108469 s ] [ CPU TIME: 221253.317503 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 1310510
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 6.057961 GB ] [ VIRT MEM : 10.967094 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3138.111718 s ] [ CPU TIME: 221253.551198 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 1310510
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8426245744147588
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 1310720
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.43313144
|
|
|
|
|
# PT2 -0.13976929 0.00026187
|
|
|
|
|
# rPT2 -0.13636325 0.00025549
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57290073 0.00026187
|
|
|
|
|
# E+rPT2 -263.56949468 0.00025549
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1310720
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 5.527666362925144E-003
|
|
|
|
|
E = -263.433131435000
|
|
|
|
|
Variance = 0.821831607623077
|
|
|
|
|
PT norm = 0.158043527340502
|
|
|
|
|
PT2 = -0.139769294829975
|
|
|
|
|
rPT2 = -0.136363246849940
|
|
|
|
|
E+PT2 = -263.572900729830 +/- 2.618726881187148E-004
|
|
|
|
|
E+rPT2 = -263.569494681850 +/- 2.554910937815750E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.15923219514
|
|
|
|
|
Vee = 296.515762397810
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.128293985157
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1384 -263.63882996
|
|
|
|
|
-0.1426 -263.62543958
|
|
|
|
|
-0.1519 -263.61696566
|
|
|
|
|
-0.1705 -263.61085687
|
|
|
|
|
-0.2052 -263.60594901
|
|
|
|
|
-0.2563 -263.60235989
|
|
|
|
|
-0.3150 -263.60118606
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 364781
|
|
|
|
|
* Number of unique alpha determinants 377560
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.613842 GB ] [ VIRT MEM : 11.060474 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3197.407395 s ] [ CPU TIME: 225423.745662 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 2621440
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 4.592057917267084
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4331314360 0.005528 0.319E-03
|
|
|
|
|
2 -263.4346084632 0.005913 0.136E-04
|
|
|
|
|
3 -263.4346381724 0.005938 0.306E-05
|
|
|
|
|
4 -263.4346422232 0.005968 0.375E-06
|
|
|
|
|
5 -263.4346431485 0.005979 0.721E-07
|
|
|
|
|
6 -263.4346433163 0.005982 0.129E-07
|
|
|
|
|
7 -263.4346433449 0.005984 0.173E-08
|
|
|
|
|
8 -263.4346433490 0.005984 0.240E-09
|
|
|
|
|
9 -263.4346433496 0.005983 0.414E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 7.971191 GB ] [ VIRT MEM : 14.012661 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3710.641829 s ] [ CPU TIME: 261116.078510 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.627514 GB ] [ VIRT MEM : 11.081497 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3710.883762 s ] [ CPU TIME: 261123.019881 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4346433496403
|
|
|
|
|
* S^2 of state 1 0.5983354984470075E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 2621440
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.383347 GB ] [ VIRT MEM : 10.681248 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3746.608441 s ] [ CPU TIME: 261591.601314 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 2620400
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.383347 GB ] [ VIRT MEM : 10.681248 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3746.614540 s ] [ CPU TIME: 261592.039587 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 2620400
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4346433496403
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.683189 GB ] [ VIRT MEM : 10.982090 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3748.280660 s ] [ CPU TIME: 261693.550672 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 2620400
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 5.683189 GB ] [ VIRT MEM : 10.982090 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3748.286730 s ] [ CPU TIME: 261693.970888 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 2620400
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 3045427
|
|
|
|
|
* Number of fragmented tasks 16792
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 28.40675769746304
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5710460846 0.332E-02 0.8030944843 0.0243315181 295.9584
|
|
|
|
|
4 -263.5726677722 0.321E-02 0.8134465889 0.0245748470 402.9592
|
|
|
|
|
5 -263.5705869198 0.324E-02 0.8011753712 0.0242078489 465.9691
|
|
|
|
|
8 -263.5719673652 0.203E-02 0.8108733128 0.0244069636 503.1339
|
|
|
|
|
9 -263.5720545665 0.178E-02 0.8110598017 0.0244328663 563.2491
|
|
|
|
|
12 -263.5727676163 0.139E-02 0.8146194525 0.0245915763 610.5959
|
|
|
|
|
13 -263.5725477460 0.125E-02 0.8133484384 0.0245531702 613.5036
|
|
|
|
|
14 -263.5724954128 0.116E-02 0.8124887922 0.0245560634 688.8071
|
|
|
|
|
17 -263.5722423354 0.105E-02 0.8108031338 0.0245158354 707.4753
|
|
|
|
|
18 -263.5721121309 0.996E-03 0.8098285091 0.0245053184 725.6515
|
|
|
|
|
19 -263.5721128736 0.942E-03 0.8097371201 0.0245111137 746.8971
|
|
|
|
|
20 -263.5721633123 0.894E-03 0.8096773949 0.0245321721 886.4880
|
|
|
|
|
27 -263.5717019993 0.808E-03 0.8059233346 0.0244951570 900.0079
|
|
|
|
|
28 -263.5717171267 0.778E-03 0.8063452459 0.0244888948 968.3790
|
|
|
|
|
30 -263.5719062658 0.776E-03 0.8075862005 0.0245174054 1005.1390
|
|
|
|
|
32 -263.5717253284 0.749E-03 0.8067038187 0.0244794777 1022.1991
|
|
|
|
|
33 -263.5720493813 0.774E-03 0.8087636125 0.0245300385 1039.7990
|
|
|
|
|
34 -263.5721263268 0.755E-03 0.8093072403 0.0245412625 1063.6282
|
|
|
|
|
35 -263.5721060251 0.729E-03 0.8092017435 0.0245373381 1123.8821
|
|
|
|
|
38 -263.5722184991 0.694E-03 0.8099298549 0.0245560621 1163.8272
|
|
|
|
|
40 -263.5722268782 0.661E-03 0.8100789851 0.0245564695 1184.6190
|
|
|
|
|
41 -263.5722279061 0.644E-03 0.8100708508 0.0245578201 1208.6930
|
|
|
|
|
42 -263.5721849938 0.630E-03 0.8099783639 0.0245437155 1292.7240
|
|
|
|
|
45 -263.5720054038 0.563E-03 0.8086482724 0.0245196647 1304.0600
|
|
|
|
|
47 -263.5719935117 0.539E-03 0.8084181903 0.0245232275 1321.6580
|
|
|
|
|
48 -263.5720122554 0.519E-03 0.8084251293 0.0245284082 1332.4495
|
|
|
|
|
52 -263.5717823745 0.511E-03 0.8070396082 0.0244882128 1363.7740
|
|
|
|
|
54 -263.5717099381 0.477E-03 0.8062315997 0.0244891293 1403.6041
|
|
|
|
|
55 -263.5717169921 0.469E-03 0.8063305733 0.0244884768 1444.3270
|
|
|
|
|
58 -263.5717136953 0.425E-03 0.8061894637 0.0244911339 1448.2011
|
|
|
|
|
62 -263.5719910675 0.423E-03 0.8076301791 0.0245444061 1506.8674
|
|
|
|
|
65 -263.5720742146 0.408E-03 0.8080239019 0.0245650621 1509.7050
|
|
|
|
|
68 -263.5721020408 0.400E-03 0.8083463795 0.0245658512 1518.2901
|
|
|
|
|
69 -263.5720954240 0.394E-03 0.8081916656 0.0245680201 1521.5512
|
|
|
|
|
70 -263.5721652648 0.394E-03 0.8086209477 0.0245801403 1558.1441
|
|
|
|
|
71 -263.5721172470 0.392E-03 0.8084140095 0.0245698651 1566.5410
|
|
|
|
|
72 -263.5721109222 0.386E-03 0.8084636041 0.0245665405 1569.1660
|
|
|
|
|
74 -263.5720754009 0.379E-03 0.8082091630 0.0245608960 1575.8891
|
|
|
|
|
75 -263.5721123267 0.376E-03 0.8084281227 0.0245671669 1612.4211
|
|
|
|
|
76 -263.5721417000 0.372E-03 0.8085940280 0.0245719581 1614.4870
|
|
|
|
|
77 -263.5721671792 0.368E-03 0.8088457734 0.0245732690 1625.5954
|
|
|
|
|
78 -263.5721875402 0.364E-03 0.8090825624 0.0245742138 1639.8211
|
|
|
|
|
82 -263.5721379073 0.350E-03 0.8091191365 0.0245574471 1678.8890
|
|
|
|
|
83 -263.5721348865 0.346E-03 0.8091119028 0.0245567884 1682.0270
|
|
|
|
|
87 -263.5722404598 0.336E-03 0.8097438907 0.0245736794 1775.4920
|
|
|
|
|
96 -263.5724514878 0.330E-03 0.8111682754 0.0246061179 1802.6518
|
|
|
|
|
104 -263.5725550519 0.320E-03 0.8118711680 0.0246212017 1844.0360
|
|
|
|
|
105 -263.5725470085 0.317E-03 0.8118366195 0.0246193916 1847.7840
|
|
|
|
|
110 -263.5726509665 0.321E-03 0.8126062763 0.0246334726 1887.1790
|
|
|
|
|
113 -263.5725261157 0.317E-03 0.8122170275 0.0246013430 1888.7120
|
|
|
|
|
114 -263.5724947574 0.316E-03 0.8120231918 0.0245964494 1938.0749
|
|
|
|
|
115 -263.5725085848 0.314E-03 0.8121497043 0.0245975941 1964.4549
|
|
|
|
|
123 -263.5726303635 0.308E-03 0.8129853214 0.0246157392 2016.0516
|
|
|
|
|
124 -263.5726284523 0.305E-03 0.8130136148 0.0246141146 2020.5920
|
|
|
|
|
131 -263.5726552323 0.291E-03 0.8132069462 0.0246169311 2029.1202
|
|
|
|
|
132 -263.5726717185 0.289E-03 0.8132984213 0.0246200284 2047.1682
|
|
|
|
|
135 -263.5726376253 0.285E-03 0.8131338422 0.0246138431 2063.1860
|
|
|
|
|
137 -263.5726599868 0.279E-03 0.8133512106 0.0246145298 2090.4621
|
|
|
|
|
138 -263.5727206263 0.284E-03 0.8137207270 0.0246249661 2094.0010
|
|
|
|
|
139 -263.5727062528 0.282E-03 0.8136420098 0.0246223202 2116.3600
|
|
|
|
|
143 -263.5727744511 0.277E-03 0.8139933538 0.0246353087 2122.7160
|
|
|
|
|
144 -263.5727893238 0.275E-03 0.8141550755 0.0246360613 2123.8623
|
|
|
|
|
145 -263.5727951768 0.273E-03 0.8141417118 0.0246382528 2134.6599
|
|
|
|
|
146 -263.5727508466 0.269E-03 0.8137865100 0.0246335989 2140.0804
|
|
|
|
|
148 -263.5728009572 0.271E-03 0.8141032428 0.0246415769 2169.4034
|
|
|
|
|
150 -263.5727800537 0.270E-03 0.8139661598 0.0246381956 2172.5504
|
|
|
|
|
151 -263.5727749157 0.269E-03 0.8139353150 0.0246372718 2181.7638
|
|
|
|
|
152 -263.5727959066 0.268E-03 0.8140771348 0.0246402912 2186.9738
|
|
|
|
|
154 -263.5727831805 0.262E-03 0.8139155470 0.0246401599 2212.8550
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 7.277145 GB ] [ VIRT MEM : 12.075153 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 5971.739207 s ] [ CPU TIME: 420153.221823 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 2620400
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 7.277145 GB ] [ VIRT MEM : 12.075153 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 5971.745288 s ] [ CPU TIME: 420153.658778 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 2620400
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8444020433580210
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 2621440
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.43464335
|
|
|
|
|
# PT2 -0.13813983 0.00026164
|
|
|
|
|
# rPT2 -0.13481790 0.00025535
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57278318 0.00026164
|
|
|
|
|
# E+rPT2 -263.56946125 0.00025535
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2621440
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 5.983354984470075E-003
|
|
|
|
|
E = -263.434643349640
|
|
|
|
|
Variance = 0.813915547015141
|
|
|
|
|
PT norm = 0.156971844379636
|
|
|
|
|
PT2 = -0.138139830897102
|
|
|
|
|
rPT2 = -0.134817896369411
|
|
|
|
|
E+PT2 = -263.572783180537 +/- 2.616419895430307E-004
|
|
|
|
|
E+rPT2 = -263.569461246010 +/- 2.553501217065609E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.16073587196
|
|
|
|
|
Vee = 296.512752557577
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.131295587566
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1364 -263.56654427
|
|
|
|
|
-0.1384 -263.60911056
|
|
|
|
|
-0.1426 -263.61765622
|
|
|
|
|
-0.1519 -263.61528134
|
|
|
|
|
-0.1705 -263.61069311
|
|
|
|
|
-0.2052 -263.60618885
|
|
|
|
|
-0.2563 -263.60271554
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 683182
|
|
|
|
|
* Number of unique alpha determinants 702471
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 6.929573 GB ] [ VIRT MEM : 12.975849 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6146.845710 s ] [ CPU TIME: 432223.296617 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 5242880
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 9.028457939624786
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4346433497 0.005983 0.307E-03
|
|
|
|
|
2 -263.4361287751 0.006447 0.111E-04
|
|
|
|
|
3 -263.4361559317 0.006483 0.268E-05
|
|
|
|
|
4 -263.4361591753 0.006509 0.216E-06
|
|
|
|
|
5 -263.4361597232 0.006521 0.390E-07
|
|
|
|
|
6 -263.4361598288 0.006526 0.109E-07
|
|
|
|
|
7 -263.4361598539 0.006530 0.150E-08
|
|
|
|
|
8 -263.4361598586 0.006530 0.275E-09
|
|
|
|
|
9 -263.4361598593 0.006530 0.531E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 11.593796 GB ] [ VIRT MEM : 18.812126 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 7667.473813 s ] [ CPU TIME: 537432.566403 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 6.750259 GB ] [ VIRT MEM : 12.794533 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 7667.965108 s ] [ CPU TIME: 537439.694762 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4361598592925
|
|
|
|
|
* S^2 of state 1 0.6530279218485732E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 5242880
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 6.770386 GB ] [ VIRT MEM : 12.814541 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 7743.295470 s ] [ CPU TIME: 538312.894518 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 5240183
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 6.770386 GB ] [ VIRT MEM : 12.814541 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 7743.307238 s ] [ CPU TIME: 538313.739945 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 5240183
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
2020-11-12 11:07:54 +01:00
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* PT2 Energy denominator -263.4361598592925
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 7.678097 GB ] [ VIRT MEM : 13.722267 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 7747.079253 s ] [ CPU TIME: 538482.044260 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 5240183
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 7.678097 GB ] [ VIRT MEM : 13.722267 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 7747.090396 s ] [ CPU TIME: 538482.055316 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 5240183
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
2020-11-12 11:07:54 +01:00
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* Number of tasks 5948902
|
|
|
|
|
* Number of fragmented tasks 16910
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 33.15238640610129
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5698834742 0.245E-02 0.7866497966 0.0239013753 655.7440
|
|
|
|
|
4 -263.5702940215 0.204E-02 0.7949548577 0.0238476063 739.6159
|
|
|
|
|
5 -263.5704786762 0.159E-02 0.7948003778 0.0239019049 851.0263
|
|
|
|
|
6 -263.5711840477 0.148E-02 0.8010643896 0.0239595273 926.7087
|
|
|
|
|
7 -263.5712247758 0.124E-02 0.8009856652 0.0239620830 1044.2807
|
|
|
|
|
8 -263.5721380012 0.137E-02 0.8064204446 0.0241200039 1194.7137
|
|
|
|
|
9 -263.5722691662 0.122E-02 0.8069053598 0.0241462419 1232.0216
|
|
|
|
|
10 -263.5724720933 0.111E-02 0.8090196337 0.0241565484 1270.7866
|
|
|
|
|
11 -263.5728099885 0.106E-02 0.8105115208 0.0242245084 1307.7550
|
|
|
|
|
12 -263.5726010430 0.959E-03 0.8081246259 0.0242186688 1446.9517
|
|
|
|
|
14 -263.5726270380 0.867E-03 0.8089569132 0.0242192152 1526.3187
|
|
|
|
|
15 -263.5729281436 0.862E-03 0.8108285925 0.0242691866 1669.3146
|
|
|
|
|
18 -263.5732239343 0.738E-03 0.8118226918 0.0243365572 1739.6077
|
|
|
|
|
19 -263.5737397567 0.872E-03 0.8142991682 0.0244375093 1850.8273
|
|
|
|
|
20 -263.5735182746 0.856E-03 0.8129716176 0.0243972069 1925.2876
|
|
|
|
|
22 -263.5731827569 0.854E-03 0.8100284452 0.0243715378 1926.4503
|
|
|
|
|
23 -263.5731299367 0.818E-03 0.8095340353 0.0243653176 1964.3906
|
|
|
|
|
24 -263.5730635767 0.780E-03 0.8088082960 0.0243607304 2030.3537
|
|
|
|
|
26 -263.5726766672 0.773E-03 0.8064693013 0.0242930749 2040.1406
|
|
|
|
|
27 -263.5727965558 0.753E-03 0.8067139758 0.0243269082 2157.5497
|
|
|
|
|
28 -263.5726767787 0.735E-03 0.8059794417 0.0243039565 2258.3622
|
|
|
|
|
29 -263.5726873993 0.710E-03 0.8061496842 0.0243056447 2325.1112
|
|
|
|
|
30 -263.5728361490 0.696E-03 0.8068495818 0.0243359070 2402.9406
|
|
|
|
|
32 -263.5727690844 0.656E-03 0.8065411765 0.0243235948 2523.6517
|
|
|
|
|
34 -263.5727711608 0.637E-03 0.8071745765 0.0243057509 2590.2699
|
|
|
|
|
35 -263.5728297985 0.605E-03 0.8073358827 0.0243214378 2615.3235
|
|
|
|
|
37 -263.5728389622 0.572E-03 0.8078766676 0.0243073609 2695.4007
|
|
|
|
|
39 -263.5728932652 0.544E-03 0.8077011921 0.0243304788 2766.3136
|
|
|
|
|
41 -263.5728913269 0.515E-03 0.8082973682 0.0243108893 2836.0262
|
|
|
|
|
42 -263.5728905837 0.502E-03 0.8080409642 0.0243173106 2901.8566
|
|
|
|
|
43 -263.5728996672 0.490E-03 0.8081767433 0.0243155465 2961.1528
|
|
|
|
|
45 -263.5729546177 0.508E-03 0.8080935445 0.0243376418 2999.7215
|
|
|
|
|
47 -263.5730718577 0.491E-03 0.8082208512 0.0243773423 3152.0618
|
|
|
|
|
50 -263.5731383689 0.476E-03 0.8082701819 0.0243997344 3176.9312
|
|
|
|
|
52 -263.5733652353 0.487E-03 0.8095871558 0.0244415252 3220.3038
|
|
|
|
|
54 -263.5733578203 0.469E-03 0.8094272044 0.0244419416 3301.6878
|
|
|
|
|
55 -263.5732922775 0.465E-03 0.8089683684 0.0244330815 3350.4249
|
|
|
|
|
56 -263.5732433790 0.459E-03 0.8085713433 0.0244273113 3399.4750
|
|
|
|
|
58 -263.5733331411 0.442E-03 0.8087913211 0.0244515139 3405.3176
|
|
|
|
|
60 -263.5732502618 0.432E-03 0.8083396237 0.0244353648 3455.8997
|
|
|
|
|
63 -263.5731889523 0.416E-03 0.8079961314 0.0244242335 3469.5726
|
|
|
|
|
64 -263.5732637535 0.409E-03 0.8083519118 0.0244393255 3481.5427
|
|
|
|
|
65 -263.5732311955 0.404E-03 0.8081983743 0.0244344605 3516.9886
|
|
|
|
|
68 -263.5732093586 0.390E-03 0.8079506990 0.0244336118 3529.4007
|
|
|
|
|
69 -263.5732456810 0.386E-03 0.8082641172 0.0244373141 3585.7542
|
|
|
|
|
70 -263.5731870377 0.385E-03 0.8079259734 0.0244265012 3622.9126
|
|
|
|
|
71 -263.5731513380 0.381E-03 0.8077829977 0.0244190347 3647.1434
|
|
|
|
|
73 -263.5732768225 0.380E-03 0.8084257908 0.0244434872 3653.9084
|
|
|
|
|
74 -263.5732210494 0.379E-03 0.8080199172 0.0244358728 3716.3717
|
|
|
|
|
75 -263.5732337701 0.374E-03 0.8080025709 0.0244409004 3757.0676
|
|
|
|
|
77 -263.5731619061 0.371E-03 0.8072273190 0.0244379634 3805.3837
|
|
|
|
|
78 -263.5731503550 0.367E-03 0.8071358288 0.0244365373 3807.2616
|
|
|
|
|
80 -263.5730369551 0.368E-03 0.8064686363 0.0244167480 3849.6046
|
|
|
|
|
81 -263.5729904376 0.367E-03 0.8061820522 0.0244087377 3859.8787
|
|
|
|
|
82 -263.5729544429 0.364E-03 0.8059604631 0.0244026943 3909.7866
|
|
|
|
|
83 -263.5730363767 0.356E-03 0.8064978102 0.0244150143 3933.9156
|
|
|
|
|
85 -263.5730295446 0.355E-03 0.8065040565 0.0244113671 3937.1966
|
|
|
|
|
86 -263.5730484570 0.351E-03 0.8066908213 0.0244121000 3995.9663
|
|
|
|
|
87 -263.5731127525 0.353E-03 0.8071816161 0.0244208569 4004.7676
|
|
|
|
|
89 -263.5730804806 0.347E-03 0.8069635173 0.0244151273 4082.5130
|
|
|
|
|
91 -263.5731278886 0.350E-03 0.8071041904 0.0244272007 4094.6169
|
|
|
|
|
95 -263.5730406956 0.341E-03 0.8062841121 0.0244218056 4113.0856
|
|
|
|
|
96 -263.5730553771 0.338E-03 0.8064490637 0.0244228506 4168.2796
|
|
|
|
|
97 -263.5730726853 0.334E-03 0.8064629906 0.0244282079 4203.5237
|
|
|
|
|
101 -263.5731776800 0.326E-03 0.8072123324 0.0244420058 4221.6007
|
|
|
|
|
103 -263.5731179819 0.323E-03 0.8068790131 0.0244307734 4286.4565
|
|
|
|
|
104 -263.5731062648 0.320E-03 0.8067604522 0.0244297724 4301.4325
|
|
|
|
|
105 -263.5730932291 0.317E-03 0.8067503903 0.0244261929 4358.9297
|
|
|
|
|
107 -263.5731585672 0.324E-03 0.8071879636 0.0244352974 4373.0916
|
|
|
|
|
110 -263.5731139080 0.309E-03 0.8068175095 0.0244313241 4379.3167
|
|
|
|
|
111 -263.5731428101 0.307E-03 0.8070609653 0.0244343918 4444.5377
|
|
|
|
|
113 -263.5730868774 0.304E-03 0.8067128906 0.0244247390 4450.0147
|
|
|
|
|
114 -263.5731369770 0.306E-03 0.8069732683 0.0244340573 4457.8542
|
|
|
|
|
115 -263.5730946053 0.306E-03 0.8067025294 0.0244269279 4494.1084
|
|
|
|
|
117 -263.5730974139 0.301E-03 0.8067725775 0.0244256840 4508.9536
|
|
|
|
|
118 -263.5731028535 0.299E-03 0.8069223049 0.0244240330 4534.2526
|
|
|
|
|
119 -263.5731415403 0.298E-03 0.8073619575 0.0244233970 4572.9373
|
|
|
|
|
120 -263.5731504908 0.296E-03 0.8074837163 0.0244232781 4648.5826
|
|
|
|
|
125 -263.5731178354 0.288E-03 0.8072411504 0.0244179355 4667.3919
|
|
|
|
|
126 -263.5730947796 0.287E-03 0.8072014939 0.0244113751 4691.9057
|
|
|
|
|
128 -263.5731089320 0.283E-03 0.8074074393 0.0244111128 4752.0197
|
|
|
|
|
131 -263.5730915403 0.277E-03 0.8075096145 0.0244026300 4836.2728
|
|
|
|
|
137 -263.5730210216 0.270E-03 0.8069760468 0.0243929584 4843.6066
|
|
|
|
|
138 -263.5729961219 0.269E-03 0.8068142586 0.0243886275 4861.1280
|
|
|
|
|
141 -263.5729812341 0.264E-03 0.8067293096 0.0243864002 4870.5995
|
|
|
|
|
142 -263.5729660530 0.262E-03 0.8065707872 0.0243852906 4874.9382
|
|
|
|
|
143 -263.5729290647 0.263E-03 0.8064036392 0.0243780954 4880.2031
|
|
|
|
|
144 -263.5729069337 0.262E-03 0.8062329422 0.0243753988 4915.9864
|
|
|
|
|
145 -263.5729079002 0.260E-03 0.8062117168 0.0243759262 4932.9138
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.575932 GB ] [ VIRT MEM : 14.314644 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12699.764209 s ] [ CPU TIME: 891080.338561 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 5240183
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.575932 GB ] [ VIRT MEM : 14.314644 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12699.775364 s ] [ CPU TIME: 891080.349630 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 5240183
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
2020-11-12 11:07:54 +01:00
|
|
|
* pt2_n_tasks_max 525
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8459642389783132
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5242880
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.43615986
|
|
|
|
|
# PT2 -0.13674804 0.00026041
|
|
|
|
|
# rPT2 -0.13349400 0.00025421
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57290790 0.00026041
|
|
|
|
|
# E+rPT2 -263.56965386 0.00025421
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5242880
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 6.530279218485732E-003
|
|
|
|
|
E = -263.436159859293
|
|
|
|
|
Variance = 0.806211716817027
|
|
|
|
|
PT norm = 0.156127916171735
|
|
|
|
|
PT2 = -0.136748040907427
|
|
|
|
|
rPT2 = -0.133494000990065
|
|
|
|
|
E+PT2 = -263.572907900200 +/- 2.604075697969761E-004
|
|
|
|
|
E+rPT2 = -263.569653860283 +/- 2.542109426184111E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.16159443561
|
|
|
|
|
Vee = 296.509253421135
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.134136778008
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1348 -263.58907598
|
|
|
|
|
-0.1364 -263.57673234
|
|
|
|
|
-0.1384 -263.60046219
|
|
|
|
|
-0.1426 -263.61225774
|
|
|
|
|
-0.1519 -263.61346612
|
|
|
|
|
-0.1705 -263.61026146
|
|
|
|
|
-0.2052 -263.60621353
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 1196408
|
|
|
|
|
* Number of unique alpha determinants 1246850
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.923100 GB ] [ VIRT MEM : 16.924313 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 13313.775753 s ] [ CPU TIME: 933499.216388 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 10485760
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 17.58976299688220
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4361598595 0.006530 0.335E-03
|
|
|
|
|
2 -263.4378120340 0.007110 0.119E-04
|
|
|
|
|
3 -263.4378412948 0.007137 0.312E-05
|
|
|
|
|
4 -263.4378447458 0.007155 0.151E-06
|
|
|
|
|
5 -263.4378451930 0.007158 0.327E-07
|
|
|
|
|
6 -263.4378452664 0.007157 0.807E-08
|
|
|
|
|
7 -263.4378452868 0.007158 0.138E-08
|
|
|
|
|
8 -263.4378452908 0.007158 0.208E-09
|
|
|
|
|
9 -263.4378452913 0.007158 0.316E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 19.581688 GB ] [ VIRT MEM : 28.930176 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18746.362891 s ] [ CPU TIME: 1309475.174427 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 9.894306 GB ] [ VIRT MEM : 16.896957 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18747.351527 s ] [ CPU TIME: 1309482.670196 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4378452913120
|
|
|
|
|
* S^2 of state 1 0.7158081487419317E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 10485760
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 8.708996 GB ] [ VIRT MEM : 13.460289 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18876.903675 s ] [ CPU TIME: 1311110.864495 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 10478336
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 8.708996 GB ] [ VIRT MEM : 13.460289 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18876.926702 s ] [ CPU TIME: 1311112.518750 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 10478336
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4378452913120
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 10.544010 GB ] [ VIRT MEM : 15.296734 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18884.977466 s ] [ CPU TIME: 1311496.008468 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 10478336
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 10.544010 GB ] [ VIRT MEM : 15.296734 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18884.999490 s ] [ CPU TIME: 1311496.030379 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 10478336
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 11545643
|
|
|
|
|
* Number of fragmented tasks 17003
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 33.69756331562996
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5728137808 0.187E-02 0.8025741927 0.0238819236 1307.5119
|
|
|
|
|
4 -263.5731444297 0.165E-02 0.8018567164 0.0240022633 1569.1597
|
|
|
|
|
5 -263.5735571114 0.137E-02 0.8042951760 0.0240765724 1825.1944
|
|
|
|
|
6 -263.5738113875 0.113E-02 0.8044369159 0.0241540929 2192.7229
|
|
|
|
|
7 -263.5740650581 0.986E-03 0.8043875826 0.0242394059 2292.5735
|
|
|
|
|
8 -263.5730664160 0.142E-02 0.7986677285 0.0240652626 2542.3548
|
|
|
|
|
9 -263.5734856168 0.125E-02 0.7999279921 0.0241751232 2765.1564
|
|
|
|
|
10 -263.5734648774 0.111E-02 0.8000004545 0.0241690856 2921.0871
|
|
|
|
|
11 -263.5732086957 0.104E-02 0.7992876459 0.0240941289 2969.5434
|
|
|
|
|
12 -263.5734700388 0.949E-03 0.8000629268 0.0241653935 3123.3613
|
|
|
|
|
13 -263.5737437539 0.915E-03 0.8028238608 0.0241864634 3258.3491
|
|
|
|
|
14 -263.5738399476 0.852E-03 0.8037721636 0.0241959895 3478.9452
|
|
|
|
|
15 -263.5738546094 0.792E-03 0.8030151597 0.0242209908 3638.2406
|
|
|
|
|
17 -263.5737000203 0.716E-03 0.8019508823 0.0241905177 3677.2983
|
|
|
|
|
18 -263.5736483661 0.677E-03 0.8009271119 0.0242004439 3816.6670
|
|
|
|
|
19 -263.5736429978 0.640E-03 0.8014421827 0.0241819018 4047.5415
|
|
|
|
|
20 -263.5733289752 0.674E-03 0.7993235291 0.0241378370 4312.7492
|
|
|
|
|
21 -263.5733696727 0.642E-03 0.7990181462 0.0241573984 4393.6470
|
|
|
|
|
22 -263.5730983509 0.671E-03 0.7972356792 0.0241159874 4414.5463
|
|
|
|
|
23 -263.5729890124 0.661E-03 0.7967715029 0.0240946823 4528.4710
|
|
|
|
|
24 -263.5730890659 0.641E-03 0.7977320126 0.0241064303 4559.2878
|
|
|
|
|
25 -263.5732475409 0.635E-03 0.7982872307 0.0241444929 4589.6620
|
|
|
|
|
26 -263.5731102644 0.625E-03 0.7974175853 0.0241219399 4606.8312
|
|
|
|
|
27 -263.5733504367 0.648E-03 0.7983450082 0.0241799949 4858.4012
|
|
|
|
|
28 -263.5732398410 0.635E-03 0.7975353452 0.0241627851 5140.2856
|
|
|
|
|
29 -263.5732539543 0.622E-03 0.7974413774 0.0241729395 5256.5285
|
|
|
|
|
30 -263.5732367604 0.601E-03 0.7976158121 0.0241621517 5423.8270
|
|
|
|
|
31 -263.5731788724 0.584E-03 0.7974586078 0.0241464892 5480.1363
|
|
|
|
|
32 -263.5732993666 0.578E-03 0.7983656290 0.0241618439 5594.8739
|
|
|
|
|
33 -263.5731621076 0.556E-03 0.7976034126 0.0241353472 5711.9063
|
|
|
|
|
34 -263.5730222109 0.558E-03 0.7968879100 0.0241059023 5921.1990
|
|
|
|
|
37 -263.5733769001 0.570E-03 0.7991982078 0.0241589288 6050.1659
|
|
|
|
|
39 -263.5735993139 0.567E-03 0.8005180213 0.0241999073 6175.1663
|
|
|
|
|
40 -263.5736257458 0.553E-03 0.8003533134 0.0242135156 6279.2940
|
|
|
|
|
41 -263.5737861853 0.567E-03 0.8015906291 0.0242346374 6414.7541
|
|
|
|
|
42 -263.5736707540 0.565E-03 0.8008327270 0.0242156805 6514.1801
|
|
|
|
|
43 -263.5736715756 0.552E-03 0.8008676552 0.0242149469 6689.5650
|
|
|
|
|
45 -263.5736562345 0.536E-03 0.8008683384 0.0242101988 6764.0890
|
|
|
|
|
46 -263.5737524847 0.533E-03 0.8016289716 0.0242223971 6848.0921
|
|
|
|
|
47 -263.5737697546 0.531E-03 0.8018490574 0.0242239911 6966.9802
|
|
|
|
|
48 -263.5736947264 0.526E-03 0.8012904293 0.0242128441 7060.6605
|
|
|
|
|
49 -263.5737137295 0.515E-03 0.8015238571 0.0242128628 7072.5011
|
|
|
|
|
50 -263.5736851959 0.514E-03 0.8014947719 0.0242025588 7167.9475
|
|
|
|
|
51 -263.5736029944 0.510E-03 0.8010277982 0.0241864597 7258.9561
|
|
|
|
|
52 -263.5736206702 0.501E-03 0.8011395381 0.0241902599 7306.8606
|
|
|
|
|
53 -263.5737375508 0.505E-03 0.8021301577 0.0242015138 7380.3770
|
|
|
|
|
55 -263.5737855431 0.487E-03 0.8025082019 0.0242061648 7450.7810
|
|
|
|
|
56 -263.5737109750 0.484E-03 0.8023060783 0.0241861612 7478.9431
|
|
|
|
|
58 -263.5737993473 0.472E-03 0.8029205816 0.0241986790 7621.9033
|
|
|
|
|
60 -263.5739506013 0.468E-03 0.8036295834 0.0242308267 7701.9540
|
|
|
|
|
61 -263.5739557138 0.451E-03 0.8037689255 0.0242269452 7762.4233
|
|
|
|
|
63 -263.5738873777 0.457E-03 0.8035417236 0.0242097179 7850.2790
|
|
|
|
|
65 -263.5738186639 0.456E-03 0.8030293191 0.0242011553 7905.3280
|
|
|
|
|
67 -263.5737805508 0.445E-03 0.8026221687 0.0241994265 7924.0521
|
|
|
|
|
68 -263.5737200972 0.437E-03 0.8021521571 0.0241913128 7966.3480
|
|
|
|
|
69 -263.5736970833 0.431E-03 0.8020282357 0.0241868553 8026.2928
|
|
|
|
|
71 -263.5737715551 0.422E-03 0.8024540923 0.0241998508 8206.6709
|
|
|
|
|
73 -263.5737559654 0.411E-03 0.8023351567 0.0241971743 8216.5970
|
|
|
|
|
74 -263.5737360510 0.406E-03 0.8022946052 0.0241921840 8349.0879
|
|
|
|
|
77 -263.5738756871 0.405E-03 0.8029707703 0.0242213620 8459.6874
|
|
|
|
|
78 -263.5738411252 0.402E-03 0.8026496188 0.0242185139 8517.1040
|
|
|
|
|
80 -263.5737943753 0.393E-03 0.8023388823 0.0242108215 8624.4306
|
|
|
|
|
82 -263.5736573751 0.396E-03 0.8016322631 0.0241840231 8657.6457
|
|
|
|
|
84 -263.5736771078 0.387E-03 0.8015819098 0.0241916224 8689.6661
|
|
|
|
|
85 -263.5736810136 0.383E-03 0.8016451150 0.0241907057 8773.4320
|
|
|
|
|
86 -263.5736718137 0.378E-03 0.8015774753 0.0241897567 8777.5850
|
|
|
|
|
87 -263.5736506317 0.375E-03 0.8013837727 0.0241879639 8972.1034
|
|
|
|
|
91 -263.5735066051 0.363E-03 0.8006142899 0.0241603534 9008.4080
|
|
|
|
|
92 -263.5734742405 0.360E-03 0.8004712004 0.0241536250 9069.2082
|
|
|
|
|
93 -263.5734805767 0.356E-03 0.8003697970 0.0241578596 9125.5851
|
|
|
|
|
94 -263.5734860731 0.352E-03 0.8002900273 0.0241613092 9135.8728
|
|
|
|
|
95 -263.5735005928 0.349E-03 0.8004615712 0.0241612294 9193.3379
|
|
|
|
|
96 -263.5734980819 0.345E-03 0.8005252658 0.0241581013 9242.8716
|
|
|
|
|
97 -263.5734600969 0.344E-03 0.8003437414 0.0241502926 9285.3900
|
|
|
|
|
100 -263.5735729084 0.339E-03 0.8010420916 0.0241696770 9300.6191
|
|
|
|
|
101 -263.5735665809 0.336E-03 0.8010606614 0.0241665396 9356.2221
|
|
|
|
|
103 -263.5735800251 0.334E-03 0.8011533600 0.0241689162 9411.0950
|
|
|
|
|
104 -263.5736226669 0.333E-03 0.8014513297 0.0241751627 9490.6344
|
|
|
|
|
105 -263.5736514564 0.331E-03 0.8015763542 0.0241806865 9542.5871
|
|
|
|
|
107 -263.5736685449 0.328E-03 0.8017703289 0.0241810990 9587.9920
|
|
|
|
|
109 -263.5736661528 0.326E-03 0.8017391957 0.0241816464 9660.3310
|
|
|
|
|
110 -263.5736775644 0.328E-03 0.8017781735 0.0241846440 9695.3301
|
|
|
|
|
111 -263.5736919172 0.326E-03 0.8019233260 0.0241853524 9802.4770
|
|
|
|
|
113 -263.5737301769 0.321E-03 0.8021062231 0.0241932861 9836.7940
|
|
|
|
|
114 -263.5737617416 0.320E-03 0.8022317929 0.0241998901 9878.5004
|
|
|
|
|
117 -263.5737653934 0.312E-03 0.8023013946 0.0241989526 9901.3800
|
|
|
|
|
118 -263.5737428523 0.311E-03 0.8022540713 0.0241927371 9907.5614
|
|
|
|
|
120 -263.5737322269 0.306E-03 0.8023299631 0.0241878005 10030.5853
|
|
|
|
|
122 -263.5737248258 0.303E-03 0.8022915305 0.0241868360 10144.9846
|
|
|
|
|
124 -263.5737683897 0.300E-03 0.8025355085 0.0241950722 10221.9922
|
|
|
|
|
125 -263.5737373986 0.300E-03 0.8023254637 0.0241901501 10225.3814
|
|
|
|
|
126 -263.5737307054 0.297E-03 0.8022757749 0.0241889751 10279.9156
|
|
|
|
|
128 -263.5737385567 0.297E-03 0.8022954104 0.0241909566 10385.3845
|
|
|
|
|
129 -263.5737662026 0.296E-03 0.8024169116 0.0241967423 10388.8923
|
|
|
|
|
131 -263.5737373541 0.293E-03 0.8022151771 0.0241927682 10493.4781
|
|
|
|
|
132 -263.5737391419 0.290E-03 0.8022592448 0.0241921250 10500.5240
|
|
|
|
|
136 -263.5737347071 0.286E-03 0.8022739872 0.0241913022 10508.5931
|
|
|
|
|
137 -263.5737221699 0.284E-03 0.8021966213 0.0241889606 10545.7592
|
|
|
|
|
138 -263.5737156607 0.282E-03 0.8021772443 0.0241875757 10585.7729
|
|
|
|
|
139 -263.5737396907 0.281E-03 0.8023525421 0.0241905662 10611.6937
|
|
|
|
|
141 -263.5737609726 0.278E-03 0.8023415995 0.0241978558 10615.0162
|
|
|
|
|
142 -263.5737567671 0.276E-03 0.8023614899 0.0241961622 10695.3988
|
|
|
|
|
143 -263.5737731236 0.274E-03 0.8024864062 0.0241983860 10707.2860
|
|
|
|
|
144 -263.5737927468 0.273E-03 0.8025830760 0.0242022902 10744.9056
|
|
|
|
|
145 -263.5737636767 0.273E-03 0.8024265304 0.0241970260 10796.6038
|
|
|
|
|
147 -263.5737168800 0.271E-03 0.8021327776 0.0241891021 10825.4100
|
|
|
|
|
148 -263.5737200446 0.270E-03 0.8020929054 0.0241908500 10858.5140
|
|
|
|
|
149 -263.5737245284 0.268E-03 0.8021530166 0.0241908006 10889.0813
|
|
|
|
|
150 -263.5737224546 0.264E-03 0.8022314638 0.0241881526 10898.0680
|
|
|
|
|
151 -263.5737095649 0.263E-03 0.8020912422 0.0241873562 10906.5916
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 13.103195 GB ] [ VIRT MEM : 17.695694 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29833.512574 s ] [ CPU TIME: 2089889.505202 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 10478336
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 13.103195 GB ] [ VIRT MEM : 17.695694 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29833.534999 s ] [ CPU TIME: 2089889.527152 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 10478336
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8470810282143642
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 10485760
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.43784529
|
|
|
|
|
# PT2 -0.13586427 0.00026293
|
|
|
|
|
# rPT2 -0.13265568 0.00025672
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57370956 0.00026293
|
|
|
|
|
# E+rPT2 -263.57050097 0.00025672
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10485760
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 7.158081487419317E-003
|
|
|
|
|
E = -263.437845291312
|
|
|
|
|
Variance = 0.802091242187470
|
|
|
|
|
PT norm = 0.155522847785470
|
|
|
|
|
PT2 = -0.135864273637905
|
|
|
|
|
rPT2 = -0.132655683374390
|
|
|
|
|
E+PT2 = -263.573709564950 +/- 2.629267620631126E-004
|
|
|
|
|
E+rPT2 = -263.570500974686 +/- 2.567174457639522E-004
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.16276741456
|
|
|
|
|
Vee = 296.505581974486
|
2020-11-08 12:08:44 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.137295771585
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1335 -263.70454866
|
|
|
|
|
-0.1348 -263.63010111
|
|
|
|
|
-0.1364 -263.60112127
|
|
|
|
|
-0.1384 -263.60882190
|
|
|
|
|
-0.1426 -263.61448907
|
|
|
|
|
-0.1519 -263.61427931
|
|
|
|
|
-0.1705 -263.61078347
|
2020-11-08 12:08:44 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 2079562
|
|
|
|
|
* Number of unique alpha determinants 2133364
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 14.503323 GB ] [ VIRT MEM : 22.928635 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 32191.001601 s ] [ CPU TIME: 2251721.345376 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of determinants 20971520
|
2020-11-08 12:08:44 +01:00
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 34.11491294577718
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4378452914 0.007158 0.480E-03
|
|
|
|
|
2 -263.4402266240 0.008024 0.204E-04
|
|
|
|
|
3 -263.4402709379 0.008073 0.516E-05
|
|
|
|
|
4 -263.4402768474 0.008103 0.172E-06
|
|
|
|
|
5 -263.4402774177 0.008107 0.350E-07
|
|
|
|
|
6 -263.4402774905 0.008107 0.757E-08
|
|
|
|
|
7 -263.4402775117 0.008108 0.157E-08
|
|
|
|
|
8 -263.4402775170 0.008108 0.309E-09
|
|
|
|
|
9 -263.4402775179 0.008108 0.693E-10
|
2020-11-08 12:08:44 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 33.878304 GB ] [ VIRT MEM : 46.993103 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53113.890973 s ] [ CPU TIME: 3688272.316502 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 14.347252 GB ] [ VIRT MEM : 22.771893 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53115.748580 s ] [ CPU TIME: 3688279.469933 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Energy of state 1 -263.4402775179455
|
|
|
|
|
* S^2 of state 1 0.8108168880207650E-02
|
|
|
|
|
* Saved determinants 20971520
|
2020-11-08 12:08:44 +01:00
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 13.687809 GB ] [ VIRT MEM : 18.292339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53392.784767 s ] [ CPU TIME: 3691710.228380 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 20953386
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 13.687809 GB ] [ VIRT MEM : 18.292339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53392.832185 s ] [ CPU TIME: 3691713.634592 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 20953386
|
2020-11-08 12:08:44 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
2020-11-12 11:07:54 +01:00
|
|
|
* PT2 Energy denominator -263.4402775179455
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 17.279819 GB ] [ VIRT MEM : 21.885616 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53411.674711 s ] [ CPU TIME: 3692590.220706 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 20953386
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 17.279819 GB ] [ VIRT MEM : 21.885616 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53411.720738 s ] [ CPU TIME: 3692590.266562 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 20953386
|
2020-11-08 12:08:44 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of tasks 22023128
|
|
|
|
|
* Number of fragmented tasks 17120
|
2020-11-08 12:08:44 +01:00
|
|
|
* Number of threads for PT2 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory (Gb) 34.76250763319432
|
2020-11-08 12:08:44 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-12 11:07:54 +01:00
|
|
|
3 -263.5767332287 0.276E-02 0.8054416492 0.0242470533 2147.4535
|
|
|
|
|
4 -263.5752552819 0.216E-02 0.7987439947 0.0239643014 2627.7670
|
|
|
|
|
5 -263.5754716234 0.166E-02 0.8024231564 0.0239562108 3111.2637
|
|
|
|
|
6 -263.5752229819 0.136E-02 0.8007464726 0.0239175645 3502.9087
|
|
|
|
|
7 -263.5758757955 0.133E-02 0.8028323624 0.0240777614 3929.2914
|
|
|
|
|
8 -263.5758763274 0.112E-02 0.8027808721 0.0240718786 4383.6160
|
|
|
|
|
9 -263.5764611883 0.112E-02 0.8049713585 0.0242062080 4669.9696
|
|
|
|
|
10 -263.5764244812 0.996E-03 0.8047301699 0.0242006910 4854.3827
|
|
|
|
|
11 -263.5766316480 0.923E-03 0.8079713323 0.0241895035 5096.1625
|
|
|
|
|
12 -263.5766290011 0.853E-03 0.8080752312 0.0241845423 5421.8795
|
|
|
|
|
13 -263.5765552541 0.787E-03 0.8083110828 0.0241656371 5442.7736
|
|
|
|
|
14 -263.5764668195 0.733E-03 0.8078922769 0.0241487906 5864.4849
|
|
|
|
|
15 -263.5761831723 0.740E-03 0.8053998958 0.0241194781 6114.5806
|
|
|
|
|
16 -263.5763735290 0.718E-03 0.8058413797 0.0241687321 6144.7106
|
|
|
|
|
17 -263.5764779660 0.692E-03 0.8067595480 0.0241783275 6271.2345
|
|
|
|
|
18 -263.5765168572 0.653E-03 0.8067472184 0.0241900736 6582.0837
|
|
|
|
|
19 -263.5762484881 0.674E-03 0.8053599222 0.0241389874 7008.6786
|
|
|
|
|
20 -263.5761304821 0.670E-03 0.8049778025 0.0241036363 7339.4516
|
|
|
|
|
21 -263.5761185800 0.637E-03 0.8051732904 0.0240936966 7437.4959
|
|
|
|
|
22 -263.5759298292 0.636E-03 0.8037418231 0.0240714552 7531.3527
|
|
|
|
|
23 -263.5757077254 0.636E-03 0.8021037331 0.0240422484 7628.2748
|
|
|
|
|
24 -263.5756514267 0.612E-03 0.8013307954 0.0240427808 7768.3886
|
|
|
|
|
25 -263.5756737431 0.587E-03 0.8012326996 0.0240537636 7827.9473
|
|
|
|
|
26 -263.5755231974 0.584E-03 0.8000477699 0.0240343397 8106.5390
|
|
|
|
|
27 -263.5755816872 0.565E-03 0.8002398872 0.0240479301 8256.2225
|
|
|
|
|
28 -263.5754972461 0.550E-03 0.7994047247 0.0240432946 8665.5603
|
|
|
|
|
29 -263.5755542949 0.558E-03 0.7995303393 0.0240602545 9004.6703
|
|
|
|
|
30 -263.5754258068 0.554E-03 0.7986264322 0.0240405347 9238.8642
|
|
|
|
|
31 -263.5751487498 0.605E-03 0.7968601383 0.0239968385 9272.2687
|
|
|
|
|
32 -263.5750596617 0.592E-03 0.7963299872 0.0239788920 9613.7056
|
|
|
|
|
33 -263.5749883066 0.575E-03 0.7959532525 0.0239654940 9828.3615
|
|
|
|
|
34 -263.5750063255 0.558E-03 0.7966907380 0.0239513731 10044.2826
|
|
|
|
|
35 -263.5750893327 0.549E-03 0.7967434941 0.0239789106 10281.1030
|
|
|
|
|
37 -263.5747898249 0.600E-03 0.7944665042 0.0239378236 10359.5416
|
|
|
|
|
38 -263.5748925529 0.593E-03 0.7948862001 0.0239609072 10537.2275
|
|
|
|
|
39 -263.5747022731 0.609E-03 0.7935756008 0.0239325045 10626.3127
|
|
|
|
|
40 -263.5748574560 0.613E-03 0.7949731958 0.0239500068 10806.8600
|
|
|
|
|
41 -263.5747386657 0.610E-03 0.7942490876 0.0239294950 11110.8197
|
|
|
|
|
42 -263.5745394644 0.628E-03 0.7931287006 0.0238915632 11226.2775
|
|
|
|
|
43 -263.5745197723 0.613E-03 0.7927915696 0.0238927867 11605.4166
|
|
|
|
|
45 -263.5744102042 0.585E-03 0.7921257348 0.0238728945 11778.8607
|
|
|
|
|
47 -263.5742068632 0.579E-03 0.7912442545 0.0238278348 12085.0185
|
|
|
|
|
48 -263.5741965276 0.566E-03 0.7912183910 0.0238270193 12286.1061
|
|
|
|
|
49 -263.5741869982 0.555E-03 0.7912421360 0.0238231972 12354.8925
|
|
|
|
|
50 -263.5742090396 0.560E-03 0.7916814528 0.0238171933 12470.5059
|
|
|
|
|
52 -263.5740950394 0.545E-03 0.7908006641 0.0238020998 12664.6546
|
|
|
|
|
53 -263.5741036517 0.534E-03 0.7908046083 0.0238050492 12667.9747
|
|
|
|
|
54 -263.5741900579 0.532E-03 0.7912419473 0.0238217435 12707.1726
|
|
|
|
|
55 -263.5742050400 0.520E-03 0.7916535825 0.0238152556 12941.6676
|
|
|
|
|
56 -263.5741495378 0.513E-03 0.7914242178 0.0238029035 13015.0987
|
|
|
|
|
57 -263.5741708609 0.505E-03 0.7914450373 0.0238087246 13026.5506
|
|
|
|
|
58 -263.5740911624 0.502E-03 0.7909354146 0.0237958126 13197.9266
|
|
|
|
|
60 -263.5740484466 0.490E-03 0.7905004486 0.0237924112 13213.3905
|
|
|
|
|
61 -263.5739809321 0.486E-03 0.7901401232 0.0237801518 13387.2329
|
|
|
|
|
63 -263.5739241789 0.481E-03 0.7897180093 0.0237721902 13601.6835
|
|
|
|
|
64 -263.5739437313 0.474E-03 0.7897266614 0.0237784256 13633.0456
|
|
|
|
|
65 -263.5738717141 0.472E-03 0.7894089998 0.0237646726 13688.9696
|
|
|
|
|
67 -263.5739210741 0.464E-03 0.7900974871 0.0237647460 13786.2826
|
|
|
|
|
68 -263.5738650680 0.460E-03 0.7897343381 0.0237567463 13863.3148
|
|
|
|
|
69 -263.5738222978 0.456E-03 0.7894655987 0.0237493529 14019.5427
|
|
|
|
|
71 -263.5737439459 0.449E-03 0.7890201314 0.0237352494 14155.1076
|
|
|
|
|
72 -263.5736889951 0.446E-03 0.7885252280 0.0237299185 14214.6076
|
|
|
|
|
74 -263.5736184397 0.437E-03 0.7879994145 0.0237211986 14455.5021
|
|
|
|
|
75 -263.5737382401 0.448E-03 0.7887553819 0.0237400304 14527.4569
|
|
|
|
|
76 -263.5737525302 0.432E-03 0.7887452509 0.0237449055 14539.8518
|
|
|
|
|
77 -263.5737855248 0.427E-03 0.7888805382 0.0237516914 14636.2902
|
|
|
|
|
78 -263.5737942003 0.422E-03 0.7888866205 0.0237543272 14661.7626
|
|
|
|
|
79 -263.5737717310 0.417E-03 0.7886911038 0.0237519389 14737.0229
|
|
|
|
|
80 -263.5737363513 0.413E-03 0.7886424001 0.0237413320 14899.9447
|
|
|
|
|
81 -263.5736926370 0.410E-03 0.7883971843 0.0237333271 14973.2216
|
|
|
|
|
82 -263.5736823192 0.405E-03 0.7882661284 0.0237340911 14997.1851
|
|
|
|
|
83 -263.5737043137 0.401E-03 0.7883421641 0.0237394195 15117.2099
|
|
|
|
|
85 -263.5737172351 0.392E-03 0.7884764965 0.0237404741 15239.3030
|
|
|
|
|
86 -263.5737059360 0.382E-03 0.7884043696 0.0237381291 15347.8387
|
|
|
|
|
88 -263.5736631972 0.375E-03 0.7881474970 0.0237303092 15458.4177
|
|
|
|
|
89 -263.5736841799 0.371E-03 0.7883149373 0.0237332133 15508.6395
|
|
|
|
|
90 -263.5736420729 0.370E-03 0.7881002705 0.0237247539 15555.3957
|
|
|
|
|
91 -263.5736260869 0.366E-03 0.7880860002 0.0237198432 15796.8519
|
|
|
|
|
93 -263.5736018829 0.359E-03 0.7877985537 0.0237193271 15821.8288
|
|
|
|
|
94 -263.5735691374 0.360E-03 0.7876128302 0.0237133605 15951.5006
|
|
|
|
|
95 -263.5735573316 0.357E-03 0.7874753946 0.0237126484 15964.8186
|
|
|
|
|
96 -263.5735952606 0.355E-03 0.7877156289 0.0237188176 16092.1136
|
|
|
|
|
98 -263.5735415342 0.350E-03 0.7874315241 0.0237083971 16125.1426
|
|
|
|
|
100 -263.5737682252 0.364E-03 0.7889672151 0.0237420472 16359.7662
|
|
|
|
|
101 -263.5737167873 0.364E-03 0.7886388295 0.0237333893 16377.9655
|
|
|
|
|
103 -263.5737142899 0.358E-03 0.7885902955 0.0237339975 16508.9145
|
|
|
|
|
105 -263.5737181370 0.351E-03 0.7886089031 0.0237352640 16558.5406
|
|
|
|
|
106 -263.5737550261 0.350E-03 0.7889616925 0.0237378872 16651.2279
|
|
|
|
|
107 -263.5737745315 0.347E-03 0.7892326880 0.0237373679 16689.4844
|
|
|
|
|
108 -263.5737883176 0.340E-03 0.7892844266 0.0237403853 16808.9381
|
|
|
|
|
109 -263.5737633345 0.338E-03 0.7891102779 0.0237366351 16834.0008
|
|
|
|
|
110 -263.5737146226 0.338E-03 0.7887868157 0.0237287319 16937.2582
|
|
|
|
|
112 -263.5737331175 0.334E-03 0.7888729868 0.0237325938 17048.5897
|
|
|
|
|
113 -263.5737024525 0.333E-03 0.7887216906 0.0237264584 17099.8018
|
|
|
|
|
115 -263.5736440778 0.330E-03 0.7883336232 0.0237167889 17306.4275
|
|
|
|
|
117 -263.5736040491 0.326E-03 0.7882350685 0.0237059614 17329.0956
|
|
|
|
|
118 -263.5736195813 0.321E-03 0.7883878303 0.0237059639 17445.9405
|
|
|
|
|
119 -263.5735947632 0.319E-03 0.7883284396 0.0236994875 17465.8637
|
|
|
|
|
121 -263.5735876913 0.315E-03 0.7882839966 0.0236985264 17564.3256
|
|
|
|
|
122 -263.5736070650 0.313E-03 0.7885141032 0.0236997250 17647.5745
|
|
|
|
|
124 -263.5735728879 0.310E-03 0.7882270603 0.0236955223 17802.3285
|
|
|
|
|
126 -263.5735946119 0.306E-03 0.7883432809 0.0237001230 17854.8006
|
|
|
|
|
127 -263.5735999055 0.304E-03 0.7883560559 0.0237012753 18092.9631
|
|
|
|
|
129 -263.5736569264 0.299E-03 0.7887466215 0.0237097096 18134.7499
|
|
|
|
|
133 -263.5737028121 0.295E-03 0.7891430788 0.0237141150 18162.1158
|
|
|
|
|
134 -263.5736872940 0.293E-03 0.7890758975 0.0237111323 18223.4896
|
|
|
|
|
135 -263.5736498947 0.293E-03 0.7888512497 0.0237043787 18265.6419
|
|
|
|
|
136 -263.5736743372 0.292E-03 0.7890227813 0.0237077855 18294.5836
|
|
|
|
|
137 -263.5736898452 0.290E-03 0.7891734896 0.0237089128 18354.6865
|
|
|
|
|
138 -263.5736844349 0.288E-03 0.7891319625 0.0237079656 18442.1185
|
|
|
|
|
139 -263.5737011306 0.287E-03 0.7892482156 0.0237109188 18482.2038
|
|
|
|
|
141 -263.5737510023 0.285E-03 0.7894683542 0.0237214860 18508.1496
|
|
|
|
|
142 -263.5737409535 0.283E-03 0.7893759937 0.0237202878 18570.5810
|
|
|
|
|
143 -263.5737483297 0.281E-03 0.7894751419 0.0237204230 18668.0547
|
|
|
|
|
144 -263.5737173644 0.281E-03 0.7892528152 0.0237162086 18676.5981
|
|
|
|
|
145 -263.5737290958 0.279E-03 0.7893859815 0.0237164477 18720.0347
|
|
|
|
|
146 -263.5737623973 0.280E-03 0.7896261849 0.0237213791 18788.5608
|
|
|
|
|
147 -263.5737784288 0.278E-03 0.7897619510 0.0237232694 18859.7726
|
|
|
|
|
148 -263.5737675519 0.276E-03 0.7897154520 0.0237209961 18887.9208
|
|
|
|
|
149 -263.5737427371 0.270E-03 0.7896898156 0.0237128041 18921.2286
|
|
|
|
|
150 -263.5737112498 0.270E-03 0.7894717727 0.0237080628 18947.2965
|
|
|
|
|
151 -263.5736933131 0.269E-03 0.7893377090 0.0237055314 19025.9646
|
|
|
|
|
152 -263.5736490424 0.271E-03 0.7890653226 0.0236980428 19090.1816
|
|
|
|
|
153 -263.5736016124 0.273E-03 0.7887381945 0.0236909103 19147.6588
|
|
|
|
|
154 -263.5736030993 0.271E-03 0.7887403177 0.0236915889 19215.6962
|
|
|
|
|
155 -263.5736230093 0.270E-03 0.7889125843 0.0236934453 19270.6423
|
|
|
|
|
156 -263.5736421693 0.268E-03 0.7892500971 0.0236903672 19344.6875
|
|
|
|
|
157 -263.5736641332 0.267E-03 0.7894396754 0.0236925365 19371.1976
|
|
|
|
|
158 -263.5736348383 0.267E-03 0.7891864367 0.0236894726 19412.2214
|
|
|
|
|
159 -263.5736155350 0.266E-03 0.7890445408 0.0236864607 19442.5437
|
|
|
|
|
160 -263.5736411861 0.266E-03 0.7892328789 0.0236899669 19508.1001
|
2020-11-08 12:08:44 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 21.971394 GB ] [ VIRT MEM : 26.627323 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 73005.712114 s ] [ CPU TIME: 5084150.331568 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of generators 20953386
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 21.971394 GB ] [ VIRT MEM : 26.627323 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 73005.758188 s ] [ CPU TIME: 5084150.377479 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of selectors 20953386
|
2020-11-08 12:08:44 +01:00
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-12 11:07:54 +01:00
|
|
|
* Correlation ratio 0.8498063915045972
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
Summary at N_det = 20971520
|
2020-11-08 12:08:44 +01:00
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-12 11:07:54 +01:00
|
|
|
# E -263.44027752
|
|
|
|
|
# PT2 -0.13339110 0.00026567
|
|
|
|
|
# rPT2 -0.13030348 0.00025952
|
2020-11-08 12:08:44 +01:00
|
|
|
#
|
2020-11-12 11:07:54 +01:00
|
|
|
# E+PT2 -263.57366862 0.00026567
|
|
|
|
|
# E+rPT2 -263.57058099 0.00025952
|
2020-11-08 12:08:44 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
N_det = 20971520
|
2020-11-08 12:08:44 +01:00
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-12 11:07:54 +01:00
|
|
|
< S^2 > = 8.108168880207650E-003
|
|
|
|
|
E = -263.440277517946
|
|
|
|
|
Variance = 0.789358869704701
|
|
|
|
|
PT norm = 0.153933930967004
|
|
|
|
|
PT2 = -0.133391102556209
|
|
|
|
|
rPT2 = -0.130303476322554
|
|
|
|
|
E+PT2 = -263.573668620502 +/- 2.656657960030075E-004
|
|
|
|
|
E+rPT2 = -263.570580994268 +/- 2.595163852446841E-004
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-12 11:07:54 +01:00
|
|
|
Ven = -1032.16407521234
|
|
|
|
|
Vee = 296.500102353568
|
2020-11-08 12:08:44 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-12 11:07:54 +01:00
|
|
|
T = 263.141650963650
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-12 11:07:54 +01:00
|
|
|
-0.1327 -263.57501378
|
|
|
|
|
-0.1335 -263.60129166
|
|
|
|
|
-0.1348 -263.60512449
|
|
|
|
|
-0.1364 -263.59827098
|
|
|
|
|
-0.1384 -263.60422922
|
|
|
|
|
-0.1426 -263.61071511
|
|
|
|
|
-0.1519 -263.61267636
|
2020-11-08 12:08:44 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of unique beta determinants 3414113
|
|
|
|
|
* Number of unique alpha determinants 3478468
|
2020-11-08 12:08:44 +01:00
|
|
|
|
2020-11-12 11:07:54 +01:00
|
|
|
.. >>>>> [ RES MEM : 24.811100 GB ] [ VIRT MEM : 35.631428 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 82226.764071 s ] [ CPU TIME: 5709323.109181 s ] <<<<< ..
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
2020-11-12 11:07:54 +01:00
|
|
|
* Number of determinants 41942943
|
2020-11-08 12:08:44 +01:00
|
|
|
* Number of threads for diagonalization 72
|
2020-11-12 11:07:54 +01:00
|
|
|
* Memory(Gb) 65.90093028917909
|
2020-11-08 12:08:44 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-12 11:07:54 +01:00
|
|
|
1 -263.4402775175 0.008108 0.824E-03
|
|
|
|
|
2 -263.4444061077 0.009538 0.497E-04
|
|
|
|
|
3 -263.4444903055 0.009609 0.102E-04
|
|
|
|
|
4 -263.4445037372 0.009659 0.312E-06
|
|
|
|
|
5 -263.4445048228 0.009658 0.955E-07
|
|
|
|
|
6 -263.4445049950 0.009654 0.156E-07
|
|
|
|
|
7 -263.4445050501 0.009651 0.431E-08
|
2020-11-16 09:46:09 +01:00
|
|
|
8 -263.4445050634 0.009650 0.972E-09
|
|
|
|
|
9 -263.4445050662 0.009651 0.176E-09
|
|
|
|
|
10 -263.4445050667 0.009651 0.291E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 65.440987 GB ] [ VIRT MEM : 83.756443 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 172902.300898 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.503597 GB ] [ VIRT MEM : 35.318924 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 172906.244960 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -263.4445050667167
|
|
|
|
|
* S^2 of state 1 0.9651185721396401E-02
|
|
|
|
|
* Saved determinants 41942943
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.252674 GB ] [ VIRT MEM : 27.901531 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 173433.284499 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41908887
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.252674 GB ] [ VIRT MEM : 27.901531 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 173433.374841 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41908887
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* PT2 Energy denominator -263.4445050667167
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.597900 GB ] [ VIRT MEM : 35.248055 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 173467.911743 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41908887
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.597900 GB ] [ VIRT MEM : 35.248055 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 173467.998423 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41908887
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
* Number of tasks 42980978
|
|
|
|
|
* Number of fragmented tasks 17294
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 36.89253531578928
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -263.5730400653 0.132E-02 0.7603770092 0.0228290006 3673.6772
|
|
|
|
|
4 -263.5738117674 0.135E-02 0.7669725367 0.0229411622 4527.7030
|
|
|
|
|
5 -263.5760033325 0.263E-02 0.7810226800 0.0233000464 5488.6657
|
|
|
|
|
6 -263.5754288966 0.220E-02 0.7765703563 0.0232239921 6201.0535
|
|
|
|
|
7 -263.5752561393 0.185E-02 0.7753810891 0.0231931012 6894.3611
|
|
|
|
|
8 -263.5752291883 0.155E-02 0.7743120563 0.0232188427 7721.1345
|
|
|
|
|
9 -263.5744550395 0.155E-02 0.7695786987 0.0230893592 8489.6834
|
|
|
|
|
10 -263.5742296874 0.140E-02 0.7683036879 0.0230448251 8839.6869
|
|
|
|
|
11 -263.5741845180 0.127E-02 0.7681011289 0.0230303873 8964.3894
|
|
|
|
|
12 -263.5738729101 0.116E-02 0.7656706218 0.0229986457 9571.6601
|
|
|
|
|
13 -263.5738375717 0.107E-02 0.7659685422 0.0229727695 9880.2601
|
|
|
|
|
14 -263.5739813424 0.996E-03 0.7679077598 0.0229713207 10420.3556
|
|
|
|
|
15 -263.5739665994 0.926E-03 0.7675170434 0.0229751572 10985.9852
|
|
|
|
|
16 -263.5736479470 0.924E-03 0.7654922987 0.0229231787 11025.1299
|
|
|
|
|
17 -263.5736113993 0.865E-03 0.7657992427 0.0228989280 11229.4242
|
|
|
|
|
18 -263.5736747332 0.818E-03 0.7665859212 0.0229019551 11779.0124
|
|
|
|
|
19 -263.5737158014 0.774E-03 0.7672820348 0.0228981931 12467.0082
|
|
|
|
|
20 -263.5739537633 0.756E-03 0.7693437066 0.0229246705 13156.5434
|
|
|
|
|
21 -263.5739208520 0.719E-03 0.7688415795 0.0229250504 13361.3263
|
|
|
|
|
22 -263.5738698900 0.688E-03 0.7680532418 0.0229294786 13516.3658
|
|
|
|
|
23 -263.5740573302 0.685E-03 0.7691093265 0.0229634748 13957.9839
|
|
|
|
|
24 -263.5742775190 0.692E-03 0.7702028534 0.0230087572 14147.7455
|
|
|
|
|
25 -263.5741759910 0.671E-03 0.7696024891 0.0229917295 14310.9727
|
|
|
|
|
26 -263.5741125215 0.648E-03 0.7695743789 0.0229743028 14406.1162
|
|
|
|
|
27 -263.5741308025 0.623E-03 0.7699372383 0.0229687424 15045.9631
|
|
|
|
|
28 -263.5742062793 0.605E-03 0.7704140793 0.0229794159 15657.0756
|
|
|
|
|
29 -263.5741502666 0.584E-03 0.7704620856 0.0229553294 16217.9660
|
|
|
|
|
30 -263.5740203148 0.579E-03 0.7698411247 0.0229273371 16790.0670
|
|
|
|
|
31 -263.5738653686 0.582E-03 0.7691625779 0.0228945897 16935.8833
|
|
|
|
|
32 -263.5741140674 0.616E-03 0.7709384072 0.0229296837 17430.5572
|
|
|
|
|
33 -263.5741639272 0.609E-03 0.7710856068 0.0229401935 17613.3894
|
|
|
|
|
34 -263.5741483438 0.591E-03 0.7713854812 0.0229282871 18229.7426
|
|
|
|
|
35 -263.5740776346 0.573E-03 0.7710261560 0.0229125804 18452.5131
|
|
|
|
|
36 -263.5739674646 0.567E-03 0.7703500993 0.0228914768 18624.3591
|
|
|
|
|
37 -263.5740175134 0.554E-03 0.7704463485 0.0229074451 19070.7269
|
|
|
|
|
38 -263.5741499788 0.555E-03 0.7709871780 0.0229374976 19117.8061
|
|
|
|
|
39 -263.5741429715 0.541E-03 0.7707966025 0.0229392841 19241.5309
|
|
|
|
|
40 -263.5741137456 0.540E-03 0.7702971900 0.0229462686 19401.3989
|
|
|
|
|
41 -263.5740391131 0.532E-03 0.7696589649 0.0229377419 19955.2200
|
|
|
|
|
42 -263.5740478067 0.519E-03 0.7697545408 0.0229369820 20369.7985
|
|
|
|
|
43 -263.5739911390 0.510E-03 0.7692045803 0.0229326664 20805.9240
|
|
|
|
|
44 -263.5740543407 0.496E-03 0.7696334594 0.0229424534 21109.9391
|
|
|
|
|
45 -263.5741956147 0.499E-03 0.7707744346 0.0229574427 21340.6935
|
|
|
|
|
46 -263.5741308964 0.493E-03 0.7704046372 0.0229460893 21520.2922
|
|
|
|
|
47 -263.5739217613 0.526E-03 0.7690297012 0.0229138741 21820.0903
|
|
|
|
|
48 -263.5738331407 0.521E-03 0.7684916202 0.0228988839 22083.9605
|
|
|
|
|
49 -263.5738214048 0.511E-03 0.7683795893 0.0228966206 22293.4622
|
|
|
|
|
50 -263.5739089530 0.508E-03 0.7691367323 0.0229060686 22482.1317
|
|
|
|
|
51 -263.5738741426 0.499E-03 0.7689202461 0.0229000373 22706.6137
|
|
|
|
|
52 -263.5737973038 0.495E-03 0.7685326040 0.0228846984 22891.5181
|
|
|
|
|
53 -263.5737986845 0.480E-03 0.7685236839 0.0228858705 23063.5356
|
|
|
|
|
54 -263.5738518346 0.474E-03 0.7688062347 0.0228963748 23179.3681
|
|
|
|
|
55 -263.5739305343 0.472E-03 0.7692261451 0.0229104171 23331.4927
|
|
|
|
|
56 -263.5740170348 0.472E-03 0.7697499943 0.0229250409 23665.4259
|
|
|
|
|
58 -263.5741053334 0.455E-03 0.7702792421 0.0229406928 24026.1121
|
|
|
|
|
62 -263.5744114760 0.469E-03 0.7719958238 0.0229944075 24152.8545
|
|
|
|
|
63 -263.5744631113 0.464E-03 0.7723716893 0.0230009848 24518.9580
|
|
|
|
|
64 -263.5745818026 0.458E-03 0.7730611354 0.0230210395 24672.7180
|
|
|
|
|
65 -263.5745260463 0.455E-03 0.7727076222 0.0230127797 24759.6980
|
|
|
|
|
67 -263.5744051748 0.450E-03 0.7719209009 0.0229939354 25084.8741
|
|
|
|
|
68 -263.5745239711 0.459E-03 0.7727001625 0.0230129042 25087.0933
|
|
|
|
|
69 -263.5745107720 0.452E-03 0.7726788024 0.0230092323 25185.7428
|
|
|
|
|
70 -263.5746210857 0.459E-03 0.7731734545 0.0230328169 25402.7383
|
|
|
|
|
71 -263.5745663540 0.456E-03 0.7728718464 0.0230229764 25542.5212
|
|
|
|
|
72 -263.5745644066 0.450E-03 0.7728438700 0.0230236545 25697.0148
|
|
|
|
|
73 -263.5745339684 0.446E-03 0.7724907095 0.0230231607 25731.0129
|
|
|
|
|
74 -263.5745070526 0.441E-03 0.7723050580 0.0230190158 26019.6442
|
|
|
|
|
75 -263.5745743485 0.440E-03 0.7728325199 0.0230274186 26212.3212
|
|
|
|
|
77 -263.5744973127 0.433E-03 0.7721296411 0.0230198606 26491.7502
|
|
|
|
|
78 -263.5745382146 0.430E-03 0.7725030455 0.0230229020 26631.3722
|
|
|
|
|
79 -263.5745065881 0.420E-03 0.7724083570 0.0230146275 26833.3230
|
|
|
|
|
80 -263.5744892717 0.416E-03 0.7722917574 0.0230118489 26953.8384
|
|
|
|
|
81 -263.5745175694 0.411E-03 0.7725602940 0.0230146400 27324.4340
|
|
|
|
|
83 -263.5745201905 0.403E-03 0.7726500263 0.0230131959 27359.5658
|
|
|
|
|
84 -263.5745216662 0.398E-03 0.7726798678 0.0230131970 27402.0041
|
|
|
|
|
85 -263.5745133303 0.393E-03 0.7726236588 0.0230114943 27509.8881
|
|
|
|
|
86 -263.5745381652 0.390E-03 0.7727495990 0.0230162463 27723.1255
|
|
|
|
|
87 -263.5746141625 0.393E-03 0.7731709595 0.0230303189 27942.5391
|
|
|
|
|
88 -263.5746607752 0.391E-03 0.7735909967 0.0230350820 28029.6621
|
|
|
|
|
90 -263.5746580743 0.383E-03 0.7736460201 0.0230327056 28212.7534
|
|
|
|
|
91 -263.5746278618 0.380E-03 0.7735327376 0.0230261603 28363.2155
|
|
|
|
|
92 -263.5746233722 0.376E-03 0.7734671462 0.0230255108 28457.7108
|
|
|
|
|
93 -263.5746214078 0.372E-03 0.7734561650 0.0230249187 28614.3661
|
|
|
|
|
94 -263.5746579134 0.367E-03 0.7737487030 0.0230295293 28783.6886
|
|
|
|
|
95 -263.5747214881 0.369E-03 0.7740668772 0.0230423529 28912.8851
|
|
|
|
|
96 -263.5747095011 0.365E-03 0.7740163404 0.0230400906 29290.4031
|
|
|
|
|
98 -263.5747737019 0.361E-03 0.7745254494 0.0230482619 29409.0252
|
|
|
|
|
101 -263.5748445754 0.358E-03 0.7749578684 0.0230604122 29565.4962
|
|
|
|
|
103 -263.5748453356 0.355E-03 0.7748003043 0.0230663626 29708.1831
|
|
|
|
|
104 -263.5748354322 0.352E-03 0.7746182777 0.0230678555 29870.3881
|
|
|
|
|
105 -263.5748704109 0.350E-03 0.7747588433 0.0230753047 30196.6141
|
|
|
|
|
107 -263.5748145699 0.346E-03 0.7744466707 0.0230648191 30320.5667
|
|
|
|
|
109 -263.5747883275 0.346E-03 0.7742202029 0.0230623436 30520.4732
|
|
|
|
|
111 -263.5748218712 0.342E-03 0.7742152283 0.0230741415 30624.5592
|
|
|
|
|
112 -263.5747883577 0.341E-03 0.7740087629 0.0230685674 30716.5785
|
|
|
|
|
113 -263.5747857370 0.338E-03 0.7739025205 0.0230700085 30811.0154
|
|
|
|
|
114 -263.5747998035 0.335E-03 0.7739511587 0.0230735495 30939.7191
|
|
|
|
|
115 -263.5748415722 0.335E-03 0.7742129793 0.0230802226 31304.1181
|
|
|
|
|
118 -263.5748379592 0.332E-03 0.7741866746 0.0230795377 31437.9032
|
|
|
|
|
119 -263.5748809122 0.332E-03 0.7744358238 0.0230870400 31543.9502
|
|
|
|
|
120 -263.5748544395 0.330E-03 0.7741888905 0.0230846218 31569.7142
|
|
|
|
|
121 -263.5748717632 0.328E-03 0.7742790326 0.0230877226 31668.6523
|
|
|
|
|
122 -263.5749202145 0.328E-03 0.7746902362 0.0230937825 31790.5545
|
|
|
|
|
123 -263.5749535436 0.327E-03 0.7749150863 0.0230988611 31854.2104
|
|
|
|
|
124 -263.5749986368 0.328E-03 0.7751513208 0.0231081673 32095.3245
|
|
|
|
|
125 -263.5750070003 0.325E-03 0.7751588944 0.0231103190 32218.8581
|
|
|
|
|
126 -263.5750166199 0.320E-03 0.7753312323 0.0231096269 32399.0470
|
|
|
|
|
127 -263.5750125752 0.317E-03 0.7752761325 0.0231091841 32409.3070
|
|
|
|
|
128 -263.5749861130 0.316E-03 0.7751833599 0.0231029238 32529.4159
|
|
|
|
|
129 -263.5749838494 0.314E-03 0.7751343401 0.0231034564 32575.1944
|
|
|
|
|
131 -263.5749216662 0.312E-03 0.7747043104 0.0230940350 32699.8290
|
|
|
|
|
132 -263.5749574123 0.312E-03 0.7749668004 0.0230987087 32757.8418
|
|
|
|
|
133 -263.5749297793 0.311E-03 0.7748137824 0.0230933091 32775.6526
|
|
|
|
|
134 -263.5749188096 0.308E-03 0.7747592940 0.0230910346 32875.2181
|
|
|
|
|
135 -263.5749314322 0.306E-03 0.7748744654 0.0230921025 32953.0505
|
|
|
|
|
136 -263.5748862422 0.304E-03 0.7747215990 0.0230806733 33029.4317
|
|
|
|
|
137 -263.5748769867 0.302E-03 0.7746761143 0.0230790429 33299.4704
|
|
|
|
|
138 -263.5749159147 0.302E-03 0.7749030421 0.0230864250 33323.5094
|
|
|
|
|
139 -263.5749488375 0.301E-03 0.7750681853 0.0230929321 33364.3983
|
|
|
|
|
141 -263.5749995056 0.300E-03 0.7752453892 0.0231047986 33452.2068
|
|
|
|
|
142 -263.5750016145 0.298E-03 0.7753359451 0.0231032172 33627.5226
|
|
|
|
|
143 -263.5749759833 0.297E-03 0.7752262257 0.0230979565 33700.6985
|
|
|
|
|
144 -263.5749461291 0.296E-03 0.7750588877 0.0230923512 33775.9221
|
|
|
|
|
145 -263.5749538184 0.298E-03 0.7750785457 0.0230945111 33866.0541
|
|
|
|
|
146 -263.5749465543 0.296E-03 0.7750046560 0.0230938060 33902.7833
|
|
|
|
|
147 -263.5749318339 0.294E-03 0.7749317386 0.0230907065 34030.1775
|
|
|
|
|
148 -263.5749266378 0.292E-03 0.7749393738 0.0230885839 34093.2091
|
|
|
|
|
149 -263.5749183660 0.290E-03 0.7748768952 0.0230876234 34205.4741
|
|
|
|
|
150 -263.5748948129 0.289E-03 0.7747574865 0.0230830274 34288.8558
|
|
|
|
|
151 -263.5748808614 0.288E-03 0.7746745104 0.0230806866 34340.2406
|
|
|
|
|
152 -263.5748758248 0.286E-03 0.7746427728 0.0230799724 34480.8107
|
|
|
|
|
153 -263.5748949913 0.285E-03 0.7748117715 0.0230821257 34566.3756
|
|
|
|
|
154 -263.5749473585 0.283E-03 0.7752330211 0.0230882432 34710.4642
|
|
|
|
|
155 -263.5749335905 0.282E-03 0.7751310586 0.0230859031 34890.4304
|
|
|
|
|
156 -263.5748967401 0.282E-03 0.7748659483 0.0230805542 34961.0430
|
|
|
|
|
157 -263.5748532285 0.284E-03 0.7745418247 0.0230745213 35086.3321
|
|
|
|
|
158 -263.5748763999 0.283E-03 0.7746018276 0.0230801314 35115.6352
|
|
|
|
|
159 -263.5748673345 0.281E-03 0.7745656319 0.0230780389 35219.7162
|
|
|
|
|
160 -263.5748636592 0.280E-03 0.7745434307 0.0230775291 35348.3871
|
|
|
|
|
162 -263.5748193362 0.278E-03 0.7743442833 0.0230680369 35400.9476
|
|
|
|
|
163 -263.5748610952 0.280E-03 0.7746047533 0.0230746841 35581.7580
|
|
|
|
|
165 -263.5748874246 0.276E-03 0.7745340380 0.0230860485 35613.5664
|
|
|
|
|
166 -263.5748884086 0.274E-03 0.7745675109 0.0230855621 35637.0331
|
|
|
|
|
167 -263.5748678635 0.274E-03 0.7744491367 0.0230819880 35736.2590
|
|
|
|
|
168 -263.5749003572 0.274E-03 0.7745892310 0.0230891177 35916.6692
|
|
|
|
|
169 -263.5749013134 0.272E-03 0.7745757874 0.0230898431 35930.3622
|
|
|
|
|
170 -263.5748951831 0.271E-03 0.7745426668 0.0230887086 36035.3271
|
|
|
|
|
171 -263.5748694795 0.270E-03 0.7744049842 0.0230836995 36158.4209
|
|
|
|
|
172 -263.5748689425 0.269E-03 0.7743637157 0.0230842343 36301.6051
|
|
|
|
|
173 -263.5748455694 0.268E-03 0.7742226482 0.0230800898 36328.9961
|
|
|
|
|
174 -263.5748850654 0.270E-03 0.7744193673 0.0230880270 36416.0033
|
|
|
|
|
175 -263.5748653579 0.269E-03 0.7742975349 0.0230845778 36516.0032
|
|
|
|
|
176 -263.5748820359 0.268E-03 0.7743468858 0.0230889178 36675.7157
|
|
|
|
|
179 -263.5748354948 0.268E-03 0.7739958763 0.0230831626 36717.1571
|
|
|
|
|
180 -263.5748146640 0.268E-03 0.7738355625 0.0230806093 36771.3346
|
|
|
|
|
181 -263.5748140662 0.266E-03 0.7738008648 0.0230812109 36866.6040
|
|
|
|
|
182 -263.5747983002 0.265E-03 0.7737219876 0.0230777166 37000.8816
|
|
|
|
|
183 -263.5748135433 0.264E-03 0.7737762698 0.0230812008 37010.4773
|
|
|
|
|
184 -263.5748028150 0.263E-03 0.7737048802 0.0230791485 37027.2618
|
|
|
|
|
186 -263.5747932202 0.261E-03 0.7736224397 0.0230777197 37115.7704
|
|
|
|
|
187 -263.5747829131 0.259E-03 0.7736298142 0.0230736608 37122.9545
|
|
|
|
|
188 -263.5747886162 0.258E-03 0.7736728263 0.0230742563 37236.7049
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.121307 GB ] [ VIRT MEM : 36.007275 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 210860.406331 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 41908887
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 31.121307 GB ] [ VIRT MEM : 36.007275 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 210860.493476 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 41908887
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 870
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.8534307112696592
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 41942943
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -263.44450507
|
|
|
|
|
# PT2 -0.13028355 0.00025751
|
|
|
|
|
# rPT2 -0.12734515 0.00025171
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -263.57478862 0.00025751
|
|
|
|
|
# E+rPT2 -263.57185022 0.00025171
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 41942943
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 9.651185721396401E-003
|
|
|
|
|
E = -263.444505066717
|
|
|
|
|
Variance = 0.773672826285043
|
|
|
|
|
PT norm = 0.151902127522609
|
|
|
|
|
PT2 = -0.130283549522860
|
|
|
|
|
rPT2 = -0.127345154777125
|
|
|
|
|
E+PT2 = -263.574788616240 +/- 2.575129693787881E-004
|
|
|
|
|
E+rPT2 = -263.571850221494 +/- 2.517050622488976E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
|
|
|
|
Ven = -1032.16581009105
|
|
|
|
|
Vee = 296.490171254769
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 263.149089392382
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1303 -263.62648591
|
|
|
|
|
-0.1327 -263.60499299
|
|
|
|
|
-0.1335 -263.61126486
|
|
|
|
|
-0.1348 -263.61109636
|
|
|
|
|
-0.1364 -263.60614346
|
|
|
|
|
-0.1384 -263.60776948
|
|
|
|
|
-0.1426 -263.61109312
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 5096115
|
|
|
|
|
* Number of unique alpha determinants 5152213
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 45.468067 GB ] [ VIRT MEM : 58.953899 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 248363.832753 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 83885877
|
|
|
|
|
* Number of threads for diagonalization 72
|
|
|
|
|
* Memory(Gb) 126.4702922180295
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -263.4445050668 0.009651 0.165E-02
|
|
|
|
|
2 -263.4527450056 0.012144 0.172E-03
|
|
|
|
|
3 -263.4529668555 0.012305 0.242E-04
|
|
|
|
|
4 -263.4530066296 0.012424 0.111E-05
|
|
|
|
|
5 -263.4530106650 0.012417 0.401E-06
|
|
|
|
|
6 -263.4530115246 0.012411 0.776E-07
|
