644 lines
34 KiB
Plaintext
644 lines
34 KiB
Plaintext
Date: 20/12/2020 21:21:12
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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 : pyridine.restart
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Task server running : tcp://172.28.0.70:41279
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* mo_num 109
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063606 s ] [ CPU TIME: 5.331620 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075483 s ] [ CPU TIME: 6.149726 s ] <<<<< ..
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* N_int 2
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MO map initialized: 17973010
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078503 s ] [ CPU TIME: 6.358500 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.080251 s ] [ CPU TIME: 6.479411 s ] <<<<< ..
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AO map initialized : 22247785
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087075 s ] [ CPU TIME: 6.933364 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090300 s ] [ CPU TIME: 7.148195 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.095235 s ] [ CPU TIME: 7.438118 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011593 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.099497 s ] [ CPU TIME: 7.699248 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104245 s ] [ CPU TIME: 8.019212 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.105341 s ] [ CPU TIME: 8.095204 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197988 s ] [ CPU TIME: 12.708687 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.201917 s ] [ CPU TIME: 12.962669 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013412 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205854 s ] [ CPU TIME: 13.217032 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013424 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.209201 s ] [ CPU TIME: 13.433614 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.000000 -1.409999
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C 6.000000 0.000000 1.193268 -0.698884
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C 6.000000 0.000000 -1.193268 -0.698884
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C 6.000000 0.000000 1.139840 0.691474
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C 6.000000 0.000000 -1.139840 0.691474
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N 7.000000 0.000000 0.000000 1.390566
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H 1.000000 0.000000 0.000000 -2.490528
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H 1.000000 0.000000 2.147235 -1.204542
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H 1.000000 0.000000 -2.147235 -1.204542
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H 1.000000 0.000000 2.053520 1.271833
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H 1.000000 0.000000 -2.053520 1.271833
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 137.213602066040 MB
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Number of AO integrals : 11653582
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cpu time : 411.382700000000 s
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wall time : 6.61037611961365 s ( x 62.2328733730273 )
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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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.. >>>>> [ RES MEM : 0.150097 GB ] [ VIRT MEM : 5.217934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.745131 s ] [ CPU TIME: 419.980749 s ] <<<<< ..
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Buffers : 44.88361 MB / core
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13.91304 % in 4.97455191612244 s 193.373756408691 MB
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Molecular integrals provided:
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Size of MO map 194.471492767334 MB
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Number of MO integrals: 10184845
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cpu time : 403.383188000000 s
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wall time : 6.86177110671997 s ( x 58.7870364263467 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.580692 s ] [ CPU TIME: 823.071825 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.582982 s ] [ CPU TIME: 823.234302 s ] <<<<< ..
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* Number of determinants 41943023
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* Dimension of the psi arrays 41943023
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Read psi_coef 41943023 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 98.610573 s ] [ CPU TIME: 2022.727684 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 98.611242 s ] [ CPU TIME: 2022.728159 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.952503 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.300075 s ] [ CPU TIME: 6660.183435 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.381334 s ] [ CPU TIME: 6663.150981 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 434.382170 s ] [ CPU TIME: 6663.209273 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.200367 GB ] [ VIRT MEM : 10.338654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.442088 s ] [ CPU TIME: 6817.000512 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.444660 s ] [ CPU TIME: 6817.164416 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.445471 s ] [ CPU TIME: 6817.222631 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.447391 s ] [ CPU TIME: 6817.358989 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.448139 s ] [ CPU TIME: 6817.412529 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 438.463279 s ] [ CPU TIME: 6818.484983 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3477006
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* Number of unique alpha determinants 3488391
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 470.272651 s ] [ CPU TIME: 7433.856590 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 470.304040 s ] [ CPU TIME: 7436.080571 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 471.210532 s ] [ CPU TIME: 7451.879113 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 471.211338 s ] [ CPU TIME: 7451.879625 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 471.233687 s ] [ CPU TIME: 7452.188101 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 471.599334 s ] [ CPU TIME: 7465.846820 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17508.253158 s ] [ CPU TIME: 1150187.754131 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17508.287615 s ] [ CPU TIME: 1150187.755354 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17508.340753 s ] [ CPU TIME: 1150187.757118 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17508.341029 s ] [ CPU TIME: 1150187.757333 s ] <<<<< ..
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* Nuclear repulsion energy 206.5219774047318
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17508.392095 s ] [ CPU TIME: 1150187.758752 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17512.083455 s ] [ CPU TIME: 1150215.735819 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17512.104072 s ] [ CPU TIME: 1150215.736631 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17512.204161 s ] [ CPU TIME: 1150215.737935 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 18.376663 GB ] [ VIRT MEM : 29.451378 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17513.164191 s ] [ CPU TIME: 1150216.684767 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17514.449243 s ] [ CPU TIME: 1150308.929344 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17514.504392 s ] [ CPU TIME: 1150312.836204 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17514.509450 s ] [ CPU TIME: 1150313.195015 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17514.509806 s ] [ CPU TIME: 1150313.220991 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943023
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* Number of threads for diagonalization 72
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* Memory(Gb) 65.93035046756268
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -247.4464663749 0.006267 0.803E-10
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2 -247.4464663753 0.006267 0.260E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.311550 GB ] [ VIRT MEM : 77.921566 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51605.621285 s ] [ CPU TIME: 3436236.144433 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.374126 GB ] [ VIRT MEM : 29.483559 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51607.823071 s ] [ CPU TIME: 3436243.202485 s ] <<<<< ..
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* Energy of state 1 -247.4464663752871
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* S^2 of state 1 0.6266560210635964E-02
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* Saved determinants 41943023
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52143.716852 s ] [ CPU TIME: 3442235.336196 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52143.778271 s ] [ CPU TIME: 3442235.752916 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52163.975179 s ] [ CPU TIME: 3442707.104089 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52163.992831 s ] [ CPU TIME: 3442708.356889 s ] <<<<< ..
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* Number of generators 41930502
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.. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52164.086659 s ] [ CPU TIME: 3442715.095952 s ] <<<<< ..
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* Number of selectors 41930502
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* Number of comb teeth 100
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -247.4464663752871
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.. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52193.353166 s ] [ CPU TIME: 3443941.302822 s ] <<<<< ..
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* Number of generators 41930502
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.. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52193.443746 s ] [ CPU TIME: 3443941.393118 s ] <<<<< ..
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* Number of selectors 41930502
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 42704921
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* Number of fragmented tasks 11829
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* Number of threads for PT2 72
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* Memory (Gb) 40.93905926324427
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 103
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104 105 106 107 108
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109
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 50.215664 GB ] [ VIRT MEM : 56.235943 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52327.248147 s ] [ CPU TIME: 3445435.391642 s ] <<<<< ..
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3 -247.5283070214 0.302E-02 0.6494679359 0.0105918249 5116.2676
|
|
4 -247.5282587466 0.186E-02 0.6472444001 0.0106127102 6120.7234
|
|
5 -247.5275820325 0.158E-02 0.6405970663 0.0105427927 7198.6860
|
|
6 -247.5280101824 0.141E-02 0.6443807429 0.0105931300 8165.0990
|
|
7 -247.5289920610 0.156E-02 0.6538687453 0.0106960761 8935.4554
|
|
8 -247.5300019005 0.180E-02 0.6615973574 0.0108352858 9857.8132
|
|
9 -247.5297112344 0.159E-02 0.6591519663 0.0107947115 10781.8518
|
|
10 -247.5296012088 0.142E-02 0.6581660276 0.0107807000 10961.2532
|
|
11 -247.5298637434 0.130E-02 0.6603938951 0.0108099614 11304.9695
|
|
12 -247.5299318363 0.112E-02 0.6618400101 0.0108054551 11993.5880
|
|
13 -247.5298469002 0.103E-02 0.6616305962 0.0107896879 12230.9880
|
|
14 -247.5299972233 0.968E-03 0.6638247121 0.0107956353 12871.5986
|
|
15 -247.5300763892 0.915E-03 0.6646698648 0.0108042349 13209.1605
|
|
16 -247.5299743684 0.861E-03 0.6635640218 0.0107957161 13471.5317
|
|
17 -247.5301320721 0.824E-03 0.6658023499 0.0108034152 13921.1360
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|
18 -247.5300971368 0.776E-03 0.6652047131 0.0108050966 14010.1035
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|
19 -247.5301793173 0.766E-03 0.6651839914 0.0108258130 14791.5412
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|
20 -247.5303403131 0.744E-03 0.6663476574 0.0108512649 15548.5713
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|
21 -247.5302948170 0.709E-03 0.6657990994 0.0108499561 16080.3439
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|
23 -247.5303574315 0.636E-03 0.6655580932 0.0108678724 16203.7999
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|
24 -247.5302705484 0.615E-03 0.6647438821 0.0108566769 16677.7022
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|
25 -247.5302895286 0.588E-03 0.6645715343 0.0108633795 16848.6257
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|
26 -247.5302596098 0.565E-03 0.6644010650 0.0108602039 16978.8306
|
|
27 -247.5303855392 0.559E-03 0.6656724703 0.0108736581 17709.2224
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|
28 -247.5302576795 0.553E-03 0.6643587629 0.0108604418 18356.1881
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|
29 -247.5302071931 0.536E-03 0.6640329678 0.0108519090 18917.6365
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|
30 -247.5303074401 0.528E-03 0.6647989215 0.0108651858 19522.1032
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31 -247.5303265920 0.495E-03 0.6648496969 0.0108689231 19695.1859
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32 -247.5302959065 0.480E-03 0.6645604556 0.0108654598 20330.4520
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33 -247.5302814036 0.466E-03 0.6642728726 0.0108654652 20523.2680
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|
34 -247.5302643816 0.446E-03 0.6639004490 0.0108659169 21283.8850
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35 -247.5302465503 0.433E-03 0.6636593083 0.0108650866 21561.8275
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|
36 -247.5302447257 0.421E-03 0.6638643359 0.0108623207 21782.9761
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37 -247.5301757492 0.393E-03 0.6634101137 0.0108517622 21895.4560
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38 -247.5301985192 0.383E-03 0.6636320201 0.0108541126 22064.9095
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39 -247.5301842439 0.373E-03 0.6636110828 0.0108506007 22300.8159
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|
40 -247.5301645067 0.352E-03 0.6637018820 0.0108438928 22569.8440
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41 -247.5301136162 0.347E-03 0.6632271960 0.0108386050 22972.1811
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42 -247.5301227961 0.339E-03 0.6631581641 0.0108417035 23415.0063
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43 -247.5300915827 0.332E-03 0.6627355836 0.0108403895 23946.7800
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44 -247.5301165346 0.340E-03 0.6630568210 0.0108412083 24464.9139
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46 -247.5301330028 0.326E-03 0.6633005802 0.0108415663 24548.8331
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47 -247.5300986169 0.326E-03 0.6630991872 0.0108357646 24858.1431
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48 -247.5300876402 0.319E-03 0.6627893878 0.0108371253 25020.2340
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49 -247.5300580015 0.314E-03 0.6626329139 0.0108324211 25418.7451
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50 -247.5300231399 0.304E-03 0.6620411941 0.0108330448 25441.9381
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51 -247.5299810456 0.301E-03 0.6617939704 0.0108266119 25696.8581
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52 -247.5300410798 0.299E-03 0.6621666847 0.0108357397 25907.0460
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53 -247.5299751135 0.300E-03 0.6614884215 0.0108293739 26270.4804
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55 -247.5301194846 0.314E-03 0.6628851991 0.0108451632 26395.6900
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56 -247.5301103050 0.309E-03 0.6629151271 0.0108433218 26678.7321
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58 -247.5301140201 0.300E-03 0.6630289952 0.0108424400 26859.8173
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59 -247.5300695299 0.298E-03 0.6625887544 0.0108378315 27238.8120
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60 -247.5300062326 0.300E-03 0.6620517941 0.0108297523 27264.7798
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|
61 -247.5300197087 0.281E-03 0.6619480035 0.0108350600 27578.9900
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63 -247.5300531542 0.275E-03 0.6623926558 0.0108371572 27737.8840
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|
64 -247.5300560468 0.271E-03 0.6623122619 0.0108389073 27861.5891
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|
65 -247.5300587925 0.266E-03 0.6624054818 0.0108385144 27952.3622
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|
67 -247.5299891862 0.260E-03 0.6618250884 0.0108302330 28026.3950
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68 -247.5299718105 0.257E-03 0.6617334871 0.0108275790 28252.6580
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69 -247.5299493174 0.254E-03 0.6615373738 0.0108247570 28449.0850
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70 -247.5298853469 0.253E-03 0.6609965322 0.0108165999 28706.5251
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71 -247.5298651607 0.251E-03 0.6607884363 0.0108144880 28796.8130
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|
72 -247.5298714102 0.247E-03 0.6608163166 0.0108155276 29102.2164
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|
73 -247.5298540763 0.244E-03 0.6607074974 0.0108127129 29343.6155
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|
75 -247.5298633239 0.241E-03 0.6606817501 0.0108152990 29636.7883
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|
77 -247.5297959360 0.240E-03 0.6598209096 0.0108113342 29737.9501
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78 -247.5298073477 0.237E-03 0.6599473056 0.0108120352 29945.7839
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79 -247.5298006828 0.233E-03 0.6597701458 0.0108129513 30180.3985
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80 -247.5297985493 0.230E-03 0.6597148025 0.0108131182 30200.9860
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81 -247.5297921103 0.227E-03 0.6596420453 0.0108125533 30302.8361
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|
82 -247.5297952350 0.225E-03 0.6597016637 0.0108126620 30426.5772
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|
84 -247.5298237877 0.223E-03 0.6599090532 0.0108162085 30635.6252
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85 -247.5298148140 0.220E-03 0.6597698327 0.0108157711 30747.9128
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86 -247.5298028061 0.218E-03 0.6595377091 0.0108160288 30964.6306
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|
87 -247.5298100302 0.216E-03 0.6595822910 0.0108170920 31127.9519
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88 -247.5298083550 0.213E-03 0.6595933069 0.0108166548 31130.4643
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89 -247.5299155120 0.237E-03 0.6605881421 0.0108287177 31256.5832
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90 -247.5299264203 0.234E-03 0.6608274746 0.0108284342 31303.2290
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91 -247.5299920959 0.227E-03 0.6612322388 0.0108386648 31526.4822
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92 -247.5299669811 0.226E-03 0.6610055084 0.0108357948 31618.2610
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93 -247.5299496537 0.224E-03 0.6608241464 0.0108340886 31755.8651
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94 -247.5299353105 0.222E-03 0.6607397604 0.0108319252 31824.7069
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95 -247.5299465287 0.220E-03 0.6608814102 0.0108326193 31836.2547
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96 -247.5299313498 0.218E-03 0.6607051641 0.0108313551 31986.0172
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97 -247.5299478916 0.217E-03 0.6608766310 0.0108330647 32321.8885
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100 -247.5300016923 0.213E-03 0.6611930089 0.0108417000 32416.0129
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101 -247.5299912038 0.211E-03 0.6610703725 0.0108410442 32435.8160
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103 -247.5300074427 0.210E-03 0.6612354459 0.0108428173 32654.4847
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104 -247.5299799805 0.209E-03 0.6609385352 0.0108403345 32883.3810
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105 -247.5299787239 0.207E-03 0.6609183661 0.0108402891 33036.1401
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106 -247.5299688266 0.206E-03 0.6608087088 0.0108393299 33059.8999
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107 -247.5299797956 0.204E-03 0.6609099678 0.0108404192 33111.1987
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108 -247.5300115871 0.205E-03 0.6613166292 0.0108425970 33125.2387
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109 -247.5300209279 0.199E-03 0.6612323898 0.0108463736 33297.3727
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110 -247.5300208680 0.198E-03 0.6612270723 0.0108467467 33362.3230
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111 -247.5300429237 0.197E-03 0.6614251865 0.0108493216 33509.6037
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112 -247.5300651416 0.197E-03 0.6616506876 0.0108517897 33771.2897
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114 -247.5300813578 0.196E-03 0.6618154794 0.0108533278 33891.8559
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115 -247.5300875427 0.194E-03 0.6618769105 0.0108540613 33968.7479
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116 -247.5301024934 0.193E-03 0.6620458504 0.0108553693 34028.3372
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118 -247.5300492745 0.189E-03 0.6616957593 0.0108467261 34071.9741
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119 -247.5300433975 0.187E-03 0.6616027294 0.0108465658 34213.5765
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120 -247.5300219670 0.187E-03 0.6613595867 0.0108447834 34332.5860
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122 -247.5300222604 0.185E-03 0.6612817925 0.0108462536 34431.3590
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123 -247.5300347611 0.184E-03 0.6613377823 0.0108483055 34640.5403
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124 -247.5300273230 0.183E-03 0.6612560756 0.0108475210 34833.2470
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125 -247.5300030186 0.183E-03 0.6610595672 0.0108437841 35008.1130
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126 -247.5299912294 0.182E-03 0.6610387621 0.0108413908 35171.3760
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127 -247.5299775481 0.181E-03 0.6608848546 0.0108401845 35245.9861
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128 -247.5299870750 0.180E-03 0.6608923273 0.0108421880 35382.7854
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129 -247.5299767744 0.179E-03 0.6608145445 0.0108407871 35423.4041
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131 -247.5299739980 0.175E-03 0.6608346338 0.0108396296 35568.2520
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132 -247.5299521573 0.175E-03 0.6606010471 0.0108375475 35583.4970
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134 -247.5299681383 0.175E-03 0.6608143381 0.0108387189 35747.1529
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135 -247.5299541064 0.175E-03 0.6606736744 0.0108373172 35828.0411
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136 -247.5299511781 0.173E-03 0.6606244613 0.0108373415 36018.0110
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137 -247.5299930930 0.177E-03 0.6611055807 0.0108408473 36122.7120
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138 -247.5299769801 0.177E-03 0.6609409577 0.0108392855 36266.3340
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139 -247.5299632021 0.176E-03 0.6607938086 0.0108381148 36322.1589
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140 -247.5299391909 0.176E-03 0.6605522542 0.0108355143 36348.2700
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141 -247.5299300178 0.174E-03 0.6604871133 0.0108339682 36390.9140
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142 -247.5299327756 0.173E-03 0.6605078594 0.0108342206 36552.5512
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143 -247.5299447774 0.172E-03 0.6606443893 0.0108353063 36793.8634
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145 -247.5299687282 0.171E-03 0.6608830877 0.0108376285 36807.4672
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146 -247.5299774497 0.167E-03 0.6608584171 0.0108402150 36948.6320
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========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 89401.227079 s ] [ CPU TIME: 6017545.865525 s ] <<<<< ..
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* Number of generators 41930502
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.. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 89401.317963 s ] [ CPU TIME: 6017545.955727 s ] <<<<< ..
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* Number of selectors 41930502
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* Number of comb teeth 100
|
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* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
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* Correlation ratio 0.8984939284648901
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|
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Summary at N_det = 41943023
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-----------------------------------
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# ============ =============================
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State 1
|
|
# ============ =============================
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# E -247.44646638
|
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# PT2 -0.08351107 0.00016657
|
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# rPT2 -0.08261550 0.00016478
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#
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# E+PT2 -247.52997745 0.00016657
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# E+rPT2 -247.52908188 0.00016478
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|
# ============ =============================
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|
N_det = 41943023
|
|
N_states = 1
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|
|
* State 1
|
|
< S^2 > = 6.266560210635964E-003
|
|
E = -247.446466375287
|
|
Variance = 0.660858417067950
|
|
PT norm = 0.104116353088592
|
|
PT2 = -8.351107444326963E-002
|
|
rPT2 = -8.261550461254971E-002
|
|
E+PT2 = -247.529977449730 +/- 1.665674731856052E-004
|
|
E+rPT2 = -247.529081879900 +/- 1.647812094504210E-004
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|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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|
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.. >>>>> [ RES MEM : 29.869164 GB ] [ VIRT MEM : 33.346272 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 89423.439710 s ] [ CPU TIME: 6018723.184568 s ] <<<<< ..
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|
|
Energy components
|
|
=================
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|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 206.521977404732
|
|
Ven = -988.801244778906
|
|
Vee = 287.653101833389
|
|
Vecp = 0.000000000000000E+000
|
|
T = 247.179699165498
|
|
|
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|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.865852 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89871.559619 s ] [ CPU TIME: 6050819.161357 s ] <<<<< ..
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|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.865864 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89871.588543 s ] [ CPU TIME: 6050821.202100 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.865875 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89871.610539 s ] [ CPU TIME: 6050822.753041 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.865887 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89871.756507 s ] [ CPU TIME: 6050833.069312 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 5377600
|
|
* Number of unique alpha determinants 5386302
|
|
|
|
.. >>>>> [ RES MEM : 47.374844 GB ] [ VIRT MEM : 57.968983 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162583.321931 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83885466
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 127.1612823866308
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -247.4464663716 0.006267 0.102E-02
|
|
2 -247.4551548042 0.007994 0.160E-03
|