3126 lines
178 KiB
Plaintext
3126 lines
178 KiB
Plaintext
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Date: 16/02/2021 08:55:24
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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 : CBD_D2h
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Task server running : tcp://172.28.0.188:41279
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* mo_num 276
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.139583 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002745 s ] [ CPU TIME: 0.247450 s ] <<<<< ..
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* N_int 5
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MO map initialized: 730632651
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024807 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032172 s ] [ CPU TIME: 1.980120 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024807 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089531 s ] [ CPU TIME: 5.372621 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121916 s ] [ CPU TIME: 7.367621 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124941 s ] [ CPU TIME: 7.553057 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132317 s ] [ CPU TIME: 7.885771 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034706 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139554 s ] [ CPU TIME: 8.204842 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162323 s ] [ CPU TIME: 9.738465 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163297 s ] [ CPU TIME: 9.805070 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036449 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.339182 s ] [ CPU TIME: 19.984844 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036610 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.342392 s ] [ CPU TIME: 20.197963 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.364115 s ] [ CPU TIME: 21.650697 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.366392 s ] [ CPU TIME: 21.805526 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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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 : 7839.16673469543 MB
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Number of AO integrals : 649659961
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cpu time : 8014.86365900000 s
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wall time : 127.750916004181 s ( x 62.7382089278929 )
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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 : 6.645149 GB ] [ VIRT MEM : 13.285313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.118712 s ] [ CPU TIME: 8028.856012 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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17.50000 % in 154.991734981537 s 13914.7848548889 MB
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38.43750 % in 264.921823978424 s 13933.8304176331 MB
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68.43750 % in 360.273811817169 s 13933.6655845642 MB
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92.50000 % in 439.936262845993 s 13932.8557815552 MB
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Molecular integrals provided:
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Size of MO map 13932.6119270325 MB
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Number of MO integrals: 730289175
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cpu time : 30612.0856750000 s
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wall time : 462.396787881851 s ( x 66.2030673163366 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 24.472385 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.321138 s ] [ CPU TIME: 38637.383202 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 24.472385 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.322723 s ] [ CPU TIME: 38637.486276 s ] <<<<< ..
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* Number of determinants 5241
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* Dimension of the psi arrays 100000
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Read psi_coef 5241 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 24.472431 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.388859 s ] [ CPU TIME: 38641.166945 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 24.472431 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.389542 s ] [ CPU TIME: 38641.215347 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 24.479923 GB ] [ VIRT MEM : 31.220619 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.536922 s ] [ CPU TIME: 38647.595212 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480003 GB ] [ VIRT MEM : 31.220787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.582965 s ] [ CPU TIME: 38650.769212 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480003 GB ] [ VIRT MEM : 31.220787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.583585 s ] [ CPU TIME: 38650.812086 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.585650 s ] [ CPU TIME: 38650.954211 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.587910 s ] [ CPU TIME: 38651.109674 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.588544 s ] [ CPU TIME: 38651.153270 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.589979 s ] [ CPU TIME: 38651.251612 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.590652 s ] [ CPU TIME: 38651.297862 s ] <<<<< ..
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* Number of unique alpha determinants 2621
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* Number of unique beta determinants 2621
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 24.481739 GB ] [ VIRT MEM : 31.250641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.611688 s ] [ CPU TIME: 38652.748308 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 24.481739 GB ] [ VIRT MEM : 31.250641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.613388 s ] [ CPU TIME: 38652.865168 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.677838 s ] [ CPU TIME: 38655.340139 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.678520 s ] [ CPU TIME: 38655.388905 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.690838 s ] [ CPU TIME: 38656.260237 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 590.702632 s ] [ CPU TIME: 38657.084329 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.966675 s ] [ CPU TIME: 41438.522678 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.967301 s ] [ CPU TIME: 41438.568094 s ] <<<<< ..
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.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.967929 s ] [ CPU TIME: 41438.613397 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.968815 s ] [ CPU TIME: 41438.676021 s ] <<<<< ..
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.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.969102 s ] [ CPU TIME: 41438.696221 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.969762 s ] [ CPU TIME: 41438.743989 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.979711 s ] [ CPU TIME: 41439.455901 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.980355 s ] [ CPU TIME: 41439.502015 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.982103 s ] [ CPU TIME: 41439.617980 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.988459 s ] [ CPU TIME: 41440.068999 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.989801 s ] [ CPU TIME: 41440.164459 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.990601 s ] [ CPU TIME: 41440.221515 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.991582 s ] [ CPU TIME: 41440.291565 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 629.992228 s ] [ CPU TIME: 41440.337691 s ] <<<<< ..
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.. >>>>> [ RES MEM : 26.673813 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 629.992508 s ] [ CPU TIME: 41440.358246 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5241
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1903770118951797E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.277E-10
|
||
|
|
2 -153.6973806645 0.000000 0.479E-14 -153.6000560517 0.000000 0.182E-09
|
||
|
|
3 -153.6973806645 0.000000 0.874E-14 -153.6000560517 0.000000 0.277E-09
|
||
|
|
4 -153.6973806645 0.000000 0.199E-14 -153.6000560517 0.000000 0.215E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.676334 GB ] [ VIRT MEM : 33.520382 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 631.876496 s ] [ CPU TIME: 41575.568956 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.676334 GB ] [ VIRT MEM : 33.520382 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 631.877697 s ] [ CPU TIME: 41575.655070 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6973806645143
|
||
|
|
* S^2 of state 1 0.2539872456436302E-13
|
||
|
|
* Energy of state 2 -153.6000560516899
|
||
|
|
* S^2 of state 2 0.1935187946247254E-09
|
||
|
|
* Saved determinants 5241
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.283136 s ] [ CPU TIME: 41594.562755 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000 1.000000
|
||
|
|
# Total weight 1.000000 2.054139
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.284072 s ] [ CPU TIME: 41594.628258 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.288018 s ] [ CPU TIME: 41594.904736 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.288422 s ] [ CPU TIME: 41594.933031 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1535
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.288704 s ] [ CPU TIME: 41594.953169 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1535
|
||
|
|
* Number of comb teeth 2
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6973806645143
|
||
|
|
* PT2 Energy denominator -153.6000560516899
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.685200 GB ] [ VIRT MEM : 33.536373 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.315553 s ] [ CPU TIME: 41596.827269 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 756
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.685200 GB ] [ VIRT MEM : 33.536373 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.315834 s ] [ CPU TIME: 41596.847595 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 756
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 756
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2079389621317387
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 272
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80 81 82
|
||
|
|
83 84 85 86 87 88
|
||
|
|
89 90 91 92 93 94
|
||
|
|
95 96 97 98 99 100
|
||
|
|
101 102 103 104 105 106
|
||
|
|
107 108 109 110 111 112
|
||
|
|
113 114 115 116 117 118
|
||
|
|
119 120 121 122 123 124
|
||
|
|
125 126 127 128 129 130
|
||
|
|
131 132 133 134 135 136
|
||
|
|
137 138 139 140 141 142
|
||
|
|
143 144 145 146 147 148
|
||
|
|
149 150 151 152 153 154
|
||
|
|
155 156 157 158 159 160
|
||
|
|
161 162 163 164 165 166
|
||
|
|
167 168 169 170 171 172
|
||
|
|
173 174 175 176 177 178
|
||
|
|
179 180 181 182 183 184
|
||
|
|
185 186 187 188 189 190
|
||
|
|
191 192 193 194 195 196
|
||
|
|
197 198 199 200 201 202
|
||
|
|
203 204 205 206 207 208
|
||
|
|
209 210 211 212 213 214
|
||
|
|
215 216 217 218 219 220
|
||
|
|
221 222 223 224 225 226
|
||
|
|
227 228 229 230 231 232
|
||
|
|
233 234 235 236 237 238
|
||
|
|
239 240 241 242 243 244
|
||
|
|
245 246 247 248 249 250
|
||
|
|
251 252 253 254 255 256
|
||
|
|
257 258 259 260 261 262
|
||
|
|
263 264 265 266 267 268
|
||
|
|
269 270 271 272 273 274
|
||
|
|
275 276
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.724174 GB ] [ VIRT MEM : 33.580727 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 632.380494 s ] [ CPU TIME: 41600.810450 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -154.3634689088 0.260 2.0875331483 0.3259991413 735.7958
|
||
|
|
755 -154.5873872593 0.00 2.4404707451 0.4699841442 735.8120
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.922176 GB ] [ VIRT MEM : 33.745010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1368.176506 s ] [ CPU TIME: 94420.762887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 785
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.922176 GB ] [ VIRT MEM : 33.745010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1368.176792 s ] [ CPU TIME: 94420.784130 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 785
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 785
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2079403957352042
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2700809522 0.240 2.1359252415 0.2913353910 108.9118
|
||
|
|
4 -154.3330807447 0.175 2.2263393858 0.3315708178 120.6458
|
||
|
|
377 -154.4670144115 0.413E-02 2.4248550310 0.4066279793 122.9439
|
||
|
|
383 -154.4669249361 0.407E-02 2.4245440967 0.4065483554 125.3448
|
||
|
|
385 -154.4672114566 0.405E-02 2.4249235135 0.4067859073 126.5688
|
||
|
|
404 -154.4679866497 0.390E-02 2.4255908666 0.4074184600 128.8938
|
||
|
|
427 -154.4683750674 0.375E-02 2.4265227070 0.4076518410 130.1089
|
||
|
|
431 -154.4684504469 0.373E-02 2.4265378164 0.4077128751 131.5608
|
||
|
|
444 -154.4685833860 0.364E-02 2.4264286656 0.4078179454 132.7667
|
||
|
|
449 -154.4687730342 0.360E-02 2.4266024774 0.4079740711 133.8968
|
||
|
|
453 -154.4688412388 0.358E-02 2.4266161486 0.4080292958 135.2839
|
||
|
|
455 -154.4688748914 0.356E-02 2.4266228941 0.4080565440 140.1460
|
||
|
|
487 -154.4696344402 0.337E-02 2.4280452830 0.4084868284 141.6550
|
||
|
|
499 -154.4701648708 0.331E-02 2.4286043809 0.4089298996 143.1408
|
||
|
|
520 -154.4697680596 0.321E-02 2.4287933344 0.4084570663 144.4528
|
||
|
|
525 -154.4697453221 0.319E-02 2.4286549649 0.4084395561 147.4952
|
||
|
|
529 -154.4694517037 0.317E-02 2.4281261537 0.4081956233 149.1511
|
||
|
|
555 -154.4696651463 0.312E-02 2.4287074339 0.4084264857 150.9986
|
||
|
|
567 -154.4701313128 0.307E-02 2.4291854657 0.4088176968 152.2608
|
||
|
|
587 -154.4699416037 0.298E-02 2.4293007454 0.4085040241 153.4825
|
||
|
|
595 -154.4700297462 0.295E-02 2.4292852832 0.4085809887 154.6729
|
||
|
|
597 -154.4698987062 0.294E-02 2.4290488825 0.4084724408 156.6257
|
||
|
|
601 -154.4699426230 0.293E-02 2.4290429049 0.4085107491 157.8391
|
||
|
|
621 -154.4703005256 0.285E-02 2.4292377826 0.4088174286 159.4669
|
||
|
|
641 -154.4702094211 0.278E-02 2.4287705985 0.4087488192 160.8737
|
||
|
|
663 -154.4705555706 0.271E-02 2.4289594755 0.4090454187 163.3749
|
||
|
|
671 -154.4706264098 0.268E-02 2.4289498335 0.4091072112 164.8218
|
||
|
|
687 -154.4706778227 0.264E-02 2.4293032205 0.4090752207 167.5877
|
||
|
|
721 -154.4706993587 0.254E-02 2.4288636805 0.4091071321 168.9774
|
||
|
|
737 -154.4708724739 0.250E-02 2.4295333453 0.4091314115 169.9983
|
||
|
|
740 -154.4709568754 0.249E-02 2.4296215660 0.4092034917 171.3240
|
||
|
|
759 -154.4707887601 0.245E-02 2.4301902212 0.4089238379 173.3186
|
||
|
|
770 -154.4706927135 0.243E-02 2.4298905752 0.4088513733 174.3789
|
||
|
|
784 -154.4703796237 0.00 2.4295348528 0.4084024473 174.6763
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 7411
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000 1.000000
|
||
|
|
# Total weight 1.000000 2.054139
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1542.894399 s ] [ CPU TIME: 106941.454803 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1535
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1542.894689 s ] [ CPU TIME: 106941.476403 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1535
|
||
|
|
* Number of comb teeth 2
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9599615 1.041708
|
||
|
|
# Total weight 0.9599615 2.139814
|
||
|
|
* Correlation ratio 0.7652465884766074E-03
|
||
|
|
|
||
|
|
Summary at N_det = 5241
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.69738066 -153.60005605
|
||
|
|
# Excit. (au) 0.00000000 0.09732461
|
||
|
|
# Excit. (eV) 0.00000000 2.64833864
|
||
|
|
# PT2 -0.89000659 0.00000000 -0.87032357 0.00000000
|
||
|
|
# rPT2 -0.60545319 0.00000000 -0.61795091 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.58738726 0.00000000 -154.47037962 0.00000000
|
||
|
|
# E+rPT2 -154.30283386 0.00000000 -154.21800696 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.11700764 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 3.18394118 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5241
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 2621
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.539872456436302E-014
|
||
|
|
E = -153.697380664514
|
||
|
|
Variance = 2.44047074506841
|
||
|
|
PT norm = 0.685553895935130
|
||
|
|
PT2 = -0.890006594790337
|
||
|
|
rPT2 = -0.605453193684225
|
||
|
|
E+PT2 = -154.587387259305 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.302833858199 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.935187946247254E-010
|
||
|
|
E = -153.600056051690
|
||
|
|
Variance = 2.42953485283336
|
||
|
|
PT norm = 0.639063727089048
|
||
|
|
PT2 = -0.870323572027708
|
||
|
|
rPT2 = -0.617950908639750
|
||
|
|
E+PT2 = -154.470379623718 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.218006960330 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 9.732461282442273E-002 2.64833864252710
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.117007635587052 3.18394118202089
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 8.482689786887931E-002 2.30825836376180
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1542.913039 s ] [ CPU TIME: 106942.772552 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
|
Ven : Electron-Nucleus potential energy
|
||
|
|
Vee : Electron-Electron potential energy
|
||
|
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
|
T : Electronic kinetic energy
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.059967060814
|
||
|
|
Vee = 149.194317948059
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.329696811626
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -554.958435392826
|
||
|
|
Vee = 148.982329608122
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.537478096398
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1542.987108 s ] [ CPU TIME: 106947.943044 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1542.990222 s ] [ CPU TIME: 106948.151530 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1542.992941 s ] [ CPU TIME: 106948.334920 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1543.008829 s ] [ CPU TIME: 106949.402047 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 4009
|
||
|
|
* Number of unique beta determinants 4009
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.961300 GB ] [ VIRT MEM : 33.778728 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1543.529152 s ] [ CPU TIME: 106986.185473 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 12658
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3520826250314713E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6973844385 0.000002 0.312E+00 -153.6000906023 0.000024 0.242E+00
|
||
|
|
2 -153.9633718479 0.000273 0.118E-01 -153.8530723032 0.000072 0.108E-01
|
||
|
|
3 -153.9770337786 0.000040 0.432E-03 -153.8646241822 0.000010 0.526E-03
|
||
|
|
4 -153.9778020861 0.000003 0.416E-04 -153.8653509540 0.000018 0.798E-04
|
||
|
|
5 -153.9778797166 0.000000 0.134E-04 -153.8654930416 0.000012 0.296E-04
|
||
|
|
6 -153.9779060620 0.000000 0.502E-05 -153.8655385276 0.000008 0.157E-04
|
||
|
|
7 -153.9779179476 0.000000 0.172E-05 -153.8655631688 0.000002 0.327E-05
|
||
|
|
8 -153.9779217164 0.000000 0.829E-06 -153.8655685856 0.000000 0.108E-05
|
||
|
|
9 -153.9779237898 0.000000 0.295E-06 -153.8655705047 0.000000 0.322E-06
|
||
|
|
10 -153.9779244661 0.000000 0.113E-06 -153.8655712170 0.000000 0.154E-06
|
||
|
|
11 -153.9779246792 0.000000 0.359E-07 -153.8655715215 0.000000 0.450E-07
|
||
|
|
12 -153.9779247466 0.000000 0.125E-07 -153.8655716185 0.000000 0.170E-07
|
||
|
|
13 -153.9779247754 0.000000 0.360E-08 -153.8655716533 0.000000 0.601E-08
|
||
|
|
14 -153.9779247826 0.000000 0.954E-09 -153.8655716649 0.000000 0.194E-08
|
||
|
|
1 -153.9779247826 0.000000 0.954E-09 -153.8655716649 0.000000 0.194E-08
|
||
|
|
2 -153.9779247841 0.000000 0.318E-09 -153.8655716679 0.000000 0.644E-09
|
||
|
|
3 -153.9779247849 0.000000 0.144E-09 -153.8655716694 0.000000 0.308E-09
|
||
|
|
4 -153.9779247852 0.000000 0.514E-10 -153.8655716701 0.000000 0.119E-09
|
||
|
|
5 -153.9779247853 0.000000 0.179E-10 -153.8655716704 0.000000 0.480E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.979149 GB ] [ VIRT MEM : 33.790974 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1552.751139 s ] [ CPU TIME: 107647.488832 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.970810 GB ] [ VIRT MEM : 33.782475 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1552.752737 s ] [ CPU TIME: 107647.605594 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9779247853131
|
||
|
|
* S^2 of state 1 0.7850377012891560E-11
|
||
|
|
* Energy of state 2 -153.8655716703609
|
||
|
|
* S^2 of state 2 0.9676326052081798E-11
|
||
|
|
* Saved determinants 12658
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9599615 1.041708
|
||
|
|
# Total weight 0.9599615 2.068519
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.968498 GB ] [ VIRT MEM : 33.779827 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1553.417022 s ] [ CPU TIME: 107673.242378 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8891
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.968498 GB ] [ VIRT MEM : 33.779827 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1553.417352 s ] [ CPU TIME: 107673.265881 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8891
|
||
|
|
* Number of comb teeth 88
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9779247853131
|
||
|
|
* PT2 Energy denominator -153.8655716703609
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.975914 GB ] [ VIRT MEM : 33.788097 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1553.435531 s ] [ CPU TIME: 107674.534770 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2681
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.975914 GB ] [ VIRT MEM : 33.788097 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1553.435818 s ] [ CPU TIME: 107674.555768 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2681
|
||
|
|
* Number of comb teeth 66
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2681
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3865416603907943
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.4160803382 0.302E-03 1.7770979739 0.1238262320 888.0725
|
||
|
|
1147 -154.4164351201 0.00 1.7791499998 0.1238871336 888.1024
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.051609 GB ] [ VIRT MEM : 33.779194 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2441.590657 s ] [ CPU TIME: 171378.880992 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6214
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.051609 GB ] [ VIRT MEM : 33.779194 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2441.590954 s ] [ CPU TIME: 171378.902861 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6214
|
||
|
|
* Number of comb teeth 79
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6214
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3867167002707720
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3039061495 0.837E-03 1.7653634406 0.1257838124 254.9443
|
||
|
|
18 -154.3032581150 0.203E-03 1.7620014492 0.1256444772 277.2882
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 17901
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9599615 1.041708
|
||
|
|
# Total weight 0.9599615 2.068519
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.273270 GB ] [ VIRT MEM : 34.001308 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2718.940606 s ] [ CPU TIME: 191262.306260 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8891
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.273270 GB ] [ VIRT MEM : 34.001308 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2718.940905 s ] [ CPU TIME: 191262.328473 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8891
|
||
|
|
* Number of comb teeth 88
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9667453 1.034399
|
||
|
|
# Total weight 0.9667453 2.054004
|
||
|
|
* Correlation ratio 0.4186767973309745
|
||
|
|
|
||
|
|
Summary at N_det = 12658
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.97792479 -153.86557167
|
||
|
|
# Excit. (au) 0.00000000 0.11235311
|
||
|
|
# Excit. (eV) 0.00000000 3.05728517
|
||
|
|
# PT2 -0.43851033 0.00000000 -0.43765141 0.00019516
|
||
|
|
# rPT2 -0.39017293 0.00000000 -0.38880156 0.00017338
|
||
|
|
#
|
||
|
|
# E+PT2 -154.41643512 0.00000000 -154.30322308 0.00019516
|
||
|
|
# E+rPT2 -154.36809771 0.00000000 -154.25437323 0.00017338
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.11321204 0.00019516
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 3.08065762 0.00531064
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 12658
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3696
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.850377012891560E-012
|
||
|
|
E = -153.977924785313
|
||
|
|
Variance = 1.77914999977654
|
||
|
|
PT norm = 0.351976041273133
|
||
|
|
PT2 = -0.438510334753355
|
||
|
|
rPT2 = -0.390172928963879
|
||
|
|
E+PT2 = -154.416435120066 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.368097714277 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.676326052081798E-012
|
||
|
|
E = -153.865571670361
|
||
|
|
Variance = 1.76172769795788
|
||
|
|
PT norm = 0.354460325282783
|
||
|
|
PT2 = -0.437651413696000
|
||
|
|
rPT2 = -0.388801560518010
|
||
|
|
E+PT2 = -154.303223084057 +/- 1.951623440163876E-004
|
||
|
|
E+rPT2 = -154.254373230879 +/- 1.733786788602295E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.112353114952271 3.05728517485271
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113212036009625 3.08065761642795
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113724483398158 3.09460202557513
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.081457360498
|
||
|
|
Vee = 149.323784823616
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.941176114953
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.051706729064
|
||
|
|
Vee = 148.586669001266
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.760894420822
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.6055 -154.48638162
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.6180 -154.31607649 0.17030512 4.63424022
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 7054
|
||
|
|
* Number of unique beta determinants 7054
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.361919 GB ] [ VIRT MEM : 34.082092 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2720.016464 s ] [ CPU TIME: 191331.119161 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 30573
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.7286299392580986E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9779295395 0.000003 0.418E-01 -153.8655815717 0.000007 0.445E-01
|
||
|
|
2 -154.0805028015 0.000008 0.308E-02 -153.9703623081 0.000012 0.390E-02
|
||
|
|
3 -154.0827891010 0.000002 0.269E-03 -153.9728381176 0.000003 0.358E-03
|
||
|
|
4 -154.0830573278 0.000000 0.909E-05 -153.9731621666 0.000000 0.981E-05
|
||
|
|
5 -154.0830737120 0.000000 0.981E-06 -153.9731811962 0.000000 0.129E-05
|
||
|
|
6 -154.0830753668 0.000000 0.301E-06 -153.9731836246 0.000000 0.466E-06
|
||
|
|
7 -154.0830760207 0.000000 0.850E-07 -153.9731845950 0.000000 0.191E-06
|
||
|
|
8 -154.0830762453 0.000000 0.277E-07 -153.9731850413 0.000000 0.544E-07
|
||
|
|
9 -154.0830763052 0.000000 0.969E-08 -153.9731851338 0.000000 0.169E-07
|
||
|
|
10 -154.0830763304 0.000000 0.236E-08 -153.9731851664 0.000000 0.461E-08
|
||
|
|
11 -154.0830763364 0.000000 0.105E-08 -153.9731851752 0.000000 0.185E-08
|
||
|
|
12 -154.0830763386 0.000000 0.294E-09 -153.9731851791 0.000000 0.526E-09
|
||
|
|
13 -154.0830763393 0.000000 0.106E-09 -153.9731851802 0.000000 0.184E-09
|
||
|
|
14 -154.0830763395 0.000000 0.306E-10 -153.9731851806 0.000000 0.518E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.419662 GB ] [ VIRT MEM : 34.116482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2734.127797 s ] [ CPU TIME: 192235.891436 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.399277 GB ] [ VIRT MEM : 34.095966 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2734.130758 s ] [ CPU TIME: 192236.098877 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0830763395293
|
||
|
|
* S^2 of state 1 0.2807357124168896E-11
|
||
|
|
* Energy of state 2 -153.9731851806240
|
||
|
|
* S^2 of state 2 0.5869377762387180E-11
|
||
|
|
* Saved determinants 30573
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9667453 1.034399
|
||
|
|
# Total weight 0.9667453 2.056814
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.391159 GB ] [ VIRT MEM : 34.084576 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2736.207746 s ] [ CPU TIME: 192300.910441 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26580
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.391159 GB ] [ VIRT MEM : 34.084576 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2736.208112 s ] [ CPU TIME: 192300.936048 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26580
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -154.0830763395293
|
||
|
|
* PT2 Energy denominator -153.9731851806240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.409798 GB ] [ VIRT MEM : 34.103027 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2736.249580 s ] [ CPU TIME: 192303.873121 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 7133
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.409798 GB ] [ VIRT MEM : 34.103027 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2736.250110 s ] [ CPU TIME: 192303.910974 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 7133
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 7133
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8179236833378672
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.4005451320 0.312E-03 1.4691480738 0.0763940619 1339.5267
|
||
|
|
2150 -154.4011400922 0.773E-06 1.4721112267 0.0765111541 1341.7862
|
||
|
|
2173 -154.4011401434 0.781E-06 1.4721112454 0.0765111717 1343.6073
|
||
|
|
2183 -154.4011400962 0.779E-06 1.4721109915 0.0765111632 1344.8674
|
||
|
|
2217 -154.4011391392 0.00 1.4721000596 0.0765110793 1344.8687
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.798347 GB ] [ VIRT MEM : 34.309967 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4081.315626 s ] [ CPU TIME: 288697.906832 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19487
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.798347 GB ] [ VIRT MEM : 34.309967 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4081.315958 s ] [ CPU TIME: 288697.931469 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19487
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 19864
|
||
|
|
* Number of fragmented tasks 377
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8185729551687837
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2869498911 0.164E-03 1.4482069963 0.0756947500 304.0862
|
||
|
|
8 -154.2874612141 0.311E-03 1.4512307080 0.0757610797 308.9629
|
||
|
|
9 -154.2874694992 0.290E-03 1.4513488286 0.0757650903 355.2281
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 43236
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9667453 1.034399
|
||
|
|
# Total weight 0.9667453 2.056814
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.896393 GB ] [ VIRT MEM : 34.406052 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4436.676546 s ] [ CPU TIME: 314196.677065 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26580
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.896393 GB ] [ VIRT MEM : 34.406052 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4436.676894 s ] [ CPU TIME: 314196.702744 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26580
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9881327 1.012010
|
||
|
|
# Total weight 0.9881327 2.012296
|
||
|
|
* Correlation ratio 0.5665347020465401
|
||
|
|
|
||
|
|
Summary at N_det = 30573
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.08307634 -153.97318518
|
||
|
|
# Excit. (au) 0.00000000 0.10989116
|
||
|
|
# Excit. (eV) 0.00000000 2.99029191
|
||
|
|
# PT2 -0.31806280 0.00000000 -0.31439161 0.00027883
|
||
|
|
# rPT2 -0.29545706 0.00000000 -0.29224208 0.00025918
|
||
|
|
#
|
||
|
|
# E+PT2 -154.40113914 0.00000000 -154.28757679 0.00027883
|
||
|
|
# E+rPT2 -154.37853340 0.00000000 -154.26542726 0.00025918
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.11356235 0.00027883
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 3.09019003 0.00758722
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 30573
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 5786
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.807357124168896E-012
|
||
|
|
E = -154.083076339529
|
||
|
|
Variance = 1.47210005961113
|
||
|
|
PT norm = 0.276606361590706
|
||
|
|
PT2 = -0.318062799701023
|
||
|
|
rPT2 = -0.295457061079188
|
||
|
|
E+PT2 = -154.401139139230 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.378533400609 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.869377762387180E-012
|
||
|
|
E = -153.973185180624
|
||
|
|
Variance = 1.45185928418302
|
||
|
|
PT norm = 0.275303009903892
|
||
|
|
PT2 = -0.314391612869694
|
||
|
|
rPT2 = -0.292242075355022
|
||
|
|
E+PT2 = -154.287576793494 +/- 2.788250416456701E-004
|
||
|
|
E+rPT2 = -154.265427255979 +/- 2.591812424247271E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.109891158905327 2.99029191234587
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113562345736656 3.09019003335749
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113106144629484 3.07777616408203
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.159974665194
|
||
|
|
Vee = 149.200744733870
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.037581955179
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.172300825819
|
||
|
|
Vee = 148.497201460720
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.863342547859
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3902 -154.41108652
|
||
|
|
-0.6055 -154.45926349
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3888 -154.29888281 0.11220371 3.05321969
|
||
|
|
-0.6180 -154.31000360 0.14925989 4.06157005
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 13441
|
||
|
|
* Number of unique beta determinants 13441
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.972382 GB ] [ VIRT MEM : 34.467388 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4439.675782 s ] [ CPU TIME: 314338.417055 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 73826
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1593722179532051
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0830769678 0.000000 0.245E-01 -153.9731861825 0.000001 0.239E-01
|
||
|
|
2 -154.1604248069 0.000003 0.165E-02 -154.0476914535 0.000003 0.145E-02
|
||
|
|
3 -154.1619937482 0.000001 0.219E-03 -154.0491057574 0.000001 0.257E-03
|
||
|
|
4 -154.1622283439 0.000000 0.751E-05 -154.0493227207 0.000000 0.593E-05
|
||
|
|
5 -154.1622431755 0.000000 0.765E-06 -154.0493361041 0.000000 0.542E-06
|
||
|
|
6 -154.1622445949 0.000000 0.210E-06 -154.0493373205 0.000000 0.107E-06
|
||
|
|
7 -154.1622450624 0.000000 0.562E-07 -154.0493375682 0.000000 0.424E-07
|
||
|
|
8 -154.1622452290 0.000000 0.157E-07 -154.0493376622 0.000000 0.129E-07
|
||
|
|
9 -154.1622452680 0.000000 0.527E-08 -154.0493376951 0.000000 0.432E-08
|
||
|
|
10 -154.1622452802 0.000000 0.129E-08 -154.0493377045 0.000000 0.147E-08
|
||
|
|
11 -154.1622452835 0.000000 0.477E-09 -154.0493377082 0.000000 0.405E-09
|
||
|
|
12 -154.1622452845 0.000000 0.159E-09 -154.0493377092 0.000000 0.140E-09
|
||
|
|
13 -154.1622452849 0.000000 0.432E-10 -154.0493377095 0.000000 0.429E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.069550 GB ] [ VIRT MEM : 34.568302 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4471.520291 s ] [ CPU TIME: 315787.553951 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.023533 GB ] [ VIRT MEM : 34.518490 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4471.526783 s ] [ CPU TIME: 315788.008016 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1622452849326
|
||
|
|
* S^2 of state 1 0.4559377766564157E-11
|
||
|
|
* Energy of state 2 -154.0493377094727
|
||
|
|
* S^2 of state 2 0.3996286004850198E-11
|
||
|
|
* Saved determinants 73826
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9881327 1.012010
|
||
|
|
# Total weight 0.9881327 2.016026
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.991371 GB ] [ VIRT MEM : 34.483074 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4474.019595 s ] [ CPU TIME: 315859.508196 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 69366
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.991371 GB ] [ VIRT MEM : 34.483074 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4474.020041 s ] [ CPU TIME: 315859.541044 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 69366
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
* PT2 Energy denominator -154.1622452849326
|
||
|
|
* PT2 Energy denominator -154.0493377094727
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.027523 GB ] [ VIRT MEM : 34.517593 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4474.095976 s ] [ CPU TIME: 315864.992483 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18092
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.027523 GB ] [ VIRT MEM : 34.517593 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4474.096288 s ] [ CPU TIME: 315865.015594 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18092
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 18413
|
||
|
|
* Number of fragmented tasks 321
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.859476316124201
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3952124750 0.412E-03 1.1975621911 0.0496449655 1037.4637
|
||
|
|
69 -154.3951259176 0.928E-04 1.1965386570 0.0496487959 1047.7187
|
||
|
|
71 -154.3951004041 0.869E-04 1.1962726096 0.0496481102 1053.7620
|
||
|
|
72 -154.3951069192 0.859E-04 1.1963080597 0.0496494661 1056.0561
|
||
|
|
73 -154.3951181539 0.841E-04 1.1963669007 0.0496517433 1058.4949
|
||
|
|
74 -154.3951267049 0.834E-04 1.1964252268 0.0496530047 1087.8301
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.988956 GB ] [ VIRT MEM : 36.037956 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5562.263373 s ] [ CPU TIME: 393919.261120 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 51410
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.988956 GB ] [ VIRT MEM : 36.037956 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5562.263800 s ] [ CPU TIME: 393919.292132 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 51410
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 6
|
||
|
|
* Number of tasks 58695
|
||
|
|
* Number of fragmented tasks 5493
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.861277009174228
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2817249160 0.648E-03 1.1879996173 0.0497806093 293.6736
|
||
|
|
4 -154.2823354981 0.782E-03 1.1911080033 0.0498895593 342.8287
|
||
|
|
5 -154.2816797356 0.946E-03 1.1868776862 0.0497952594 389.3027
|
||
|
|
6 -154.2815949990 0.721E-03 1.1876994779 0.0497301129 449.2846
|
||
|
|
8 -154.2813009620 0.569E-03 1.1859834185 0.0496709033 463.7807
|
||
|
|
9 -154.2813813722 0.479E-03 1.1869052815 0.0496678508 505.7176
|
||
|
|
10 -154.2813090903 0.433E-03 1.1866189551 0.0496507515 530.0726
|
||
|
|
12 -154.2813839067 0.365E-03 1.1860107675 0.0496961928 594.4332
|
||
|
|
13 -154.2814287141 0.351E-03 1.1860989437 0.0497081210 604.4564
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 104405
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9881327 1.012010
|
||
|
|
# Total weight 0.9881327 2.016026
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.410034 GB ] [ VIRT MEM : 35.466362 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6167.320875 s ] [ CPU TIME: 437328.674034 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 69366
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.410034 GB ] [ VIRT MEM : 35.466362 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6167.321313 s ] [ CPU TIME: 437328.706486 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 69366
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.036478 0.9648058
|
||
|
|
# Total weight 1.036478 1.921990
|
||
|
|
* Correlation ratio 0.6771430951290237
|
||
|
|
|
||
|
|
Summary at N_det = 73826
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.16224528 -154.04933771
|
||
|
|
# Excit. (au) 0.00000000 0.11290758
|
||
|
|
# Excit. (eV) 0.00000000 3.07237282
|
||
|
|
# PT2 -0.23288142 0.00008340 -0.23209100 0.00035094
|
||
|
|
# rPT2 -0.22186515 0.00007946 -0.22110051 0.00033433
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39512670 0.00008340 -154.28142871 0.00035094
|
||
|
|
# E+rPT2 -154.38411043 0.00007946 -154.27043822 0.00033433
|
||
|
|
# Excit. (au) 0.00000000 0.00011795 0.11369799 0.00036072
|
||
|
|
# Excit. (eV) 0.00000000 0.00320952 3.09388113 0.00981564
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 73826
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 10841
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.559377766564157E-012
|
||
|
|
E = -154.162245284933
|
||
|
|
Variance = 1.19642522676851
|
||
|
|
PT norm = 0.222829541795959
|
||
|
|
PT2 = -0.232881419938778
|
||
|
|
rPT2 = -0.221865148669778
|
||
|
|
E+PT2 = -154.395126704871 +/- 8.340152644067284E-005
|
||
|
|
E+rPT2 = -154.384110433602 +/- 7.945628323595221E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.996286004850198E-012
|
||
|
|
E = -154.049337709473
|
||
|
|
Variance = 1.18609894374510
|
||
|
|
PT norm = 0.222953181281179
|
||
|
|
PT2 = -0.232091004587624
|
||
|
|
rPT2 = -0.221100513499818
|
||
|
|
E+PT2 = -154.281428714060 +/- 3.509437533879792E-004
|
||
|
|
E+rPT2 = -154.270438222973 +/- 3.343250817561980E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.112907575459928 3.07237281964853
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113697990811083 3.09388112528016
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113672210629886 3.09317961054414
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.171047636764
|
||
|
|
Vee = 149.091402998127
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.078827717089
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.201443608102
|
||
|
|
Vee = 148.394381948476
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.919152313538
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2955 -154.40092409
|
||
|
|
-0.3902 -154.40590649
|
||
|
|
-0.6055 -154.44124382
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2922 -154.28601178 0.11491231 3.12692441
|
||
|
|
-0.3888 -154.29254439 0.11336210 3.08474117
|
||
|
|
-0.6180 -154.30367579 0.13756804 3.74341845
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 28329
|
||
|
|
* Number of unique alpha determinants 28329
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.514896 GB ] [ VIRT MEM : 35.596729 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6172.714387 s ] [ CPU TIME: 437705.131668 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 178250
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3658007755875587
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1622462003 0.000000 0.138E-01 -154.0493379457 0.000000 0.137E-01
|
||
|
|
2 -154.2152091901 0.000001 0.632E-03 -154.1012581519 0.000001 0.635E-03
|
||
|
|
3 -154.2163298115 0.000000 0.145E-03 -154.1023525720 0.000000 0.169E-03
|
||
|
|
4 -154.2164571434 0.000000 0.688E-05 -154.1024804544 0.000000 0.750E-05
|
||
|
|
5 -154.2164708128 0.000000 0.552E-06 -154.1024955663 0.000000 0.566E-06
|
||
|
|
6 -154.2164720256 0.000000 0.104E-06 -154.1024969347 0.000000 0.733E-07
|
||
|
|
7 -154.2164722389 0.000000 0.295E-07 -154.1024971089 0.000000 0.191E-07
|
||
|
|
8 -154.2164723169 0.000000 0.723E-08 -154.1024971487 0.000000 0.651E-08
|
||
|
|
9 -154.2164723382 0.000000 0.210E-08 -154.1024971662 0.000000 0.197E-08
|
||
|
|
10 -154.2164723431 0.000000 0.616E-09 -154.1024971710 0.000000 0.759E-09
|
||
|
|
11 -154.2164723445 0.000000 0.132E-09 -154.1024971728 0.000000 0.201E-09
|
||
|
|
12 -154.2164723448 0.000000 0.428E-10 -154.1024971733 0.000000 0.598E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.835838 GB ] [ VIRT MEM : 35.931316 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6233.051760 s ] [ CPU TIME: 441882.614581 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.732471 GB ] [ VIRT MEM : 35.811192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6233.074216 s ] [ CPU TIME: 441884.228117 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2164723447940
|
||
|
|
* S^2 of state 1 0.1233772013669869E-11
|
||
|
|
* Energy of state 2 -154.1024971733397
|
||
|
|
* S^2 of state 2 0.4620088644020485E-11
|
||
|
|
* Saved determinants 178250
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.036478 0.9648058
|
||
|
|
# Total weight 1.036478 1.922659
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.654488 GB ] [ VIRT MEM : 35.731579 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6238.354600 s ] [ CPU TIME: 441992.646009 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 172295
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.654488 GB ] [ VIRT MEM : 35.731579 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6238.355314 s ] [ CPU TIME: 441992.697977 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 172295
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 18
|
||
|
|
* PT2 Energy denominator -154.2164723447940
|
||
|
|
* PT2 Energy denominator -154.1024971733397
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.749897 GB ] [ VIRT MEM : 35.828129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6238.564194 s ] [ CPU TIME: 442007.699343 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 45309
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.749897 GB ] [ VIRT MEM : 35.828129 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6238.564584 s ] [ CPU TIME: 442007.728694 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 45309
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 50937
|
||
|
|
* Number of fragmented tasks 4560
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.374115170650184
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3906782381 0.119E-02 0.9584015640 0.0345247843 812.8664
|
||
|
|
19 -154.3916027617 0.271E-03 0.9661904346 0.0345969673 814.6014
|
||
|
|
20 -154.3915101202 0.274E-03 0.9656572852 0.0345818226 861.5838
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.715851 GB ] [ VIRT MEM : 36.012650 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7105.555793 s ] [ CPU TIME: 504194.145247 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 127401
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.715851 GB ] [ VIRT MEM : 36.012650 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7105.556393 s ] [ CPU TIME: 504194.188373 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 127401
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 13
|
||
|
|
* Number of tasks 148731
|
||
|
|
* Number of fragmented tasks 8105
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.378480617962778
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2795706961 0.605E-03 0.9698401215 0.0352072178 533.5293
|
||
|
|
4 -154.2800799783 0.692E-03 0.9734436077 0.0352663321 552.0614
|
||
|
|
5 -154.2790759642 0.120E-02 0.9679774649 0.0350760105 646.6843
|
||
|
|
7 -154.2792623842 0.847E-03 0.9701708961 0.0350811603 807.6473
|
||
|
|
8 -154.2793747320 0.744E-03 0.9709757297 0.0350959690 914.7742
|
||
|
|
9 -154.2790699143 0.752E-03 0.9685478925 0.0350612018 923.2161
|
||
|
|
13 -154.2791099773 0.567E-03 0.9681332785 0.0350847512 938.7423
|
||
|
|
14 -154.2789665782 0.544E-03 0.9671771483 0.0350659244 1021.6414
|
||
|
|
15 -154.2789883872 0.530E-03 0.9674425936 0.0350688581 1163.2457
|
||
|
|
18 -154.2784168552 0.568E-03 0.9636685656 0.0349794430 1189.1036
|
||
|
|
20 -154.2783434610 0.514E-03 0.9638076103 0.0349506269 1347.7862
|
||
|
|
23 -154.2781140644 0.458E-03 0.9624629975 0.0349036384 1367.9826
|
||
|
|
24 -154.2781170882 0.438E-03 0.9621800835 0.0349125723 1401.8373
|
||
|
|
26 -154.2781878925 0.399E-03 0.9624222547 0.0349313802 1424.2552
|
||
|
|
27 -154.2782075394 0.384E-03 0.9625295229 0.0349351881 1553.2516
|
||
|
|
29 -154.2782521298 0.364E-03 0.9627965903 0.0349438500 1578.6653
|
||
|
|
31 -154.2782873619 0.354E-03 0.9628356354 0.0349556960 1619.5011
|
||
|
|
33 -154.2784003247 0.343E-03 0.9635457079 0.0349746259 1639.5602
|
||
|
|
34 -154.2784819379 0.327E-03 0.9639318584 0.0349911738 1704.2790
|
||
|
|
36 -154.2784749990 0.304E-03 0.9638229450 0.0349889181 1715.0030
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 252083
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.036478 0.9648058
|
||
|
|
# Total weight 1.036478 1.922659
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.723011 GB ] [ VIRT MEM : 37.935081 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8821.563402 s ] [ CPU TIME: 627295.203133 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 172295
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.723011 GB ] [ VIRT MEM : 37.935081 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8821.564097 s ] [ CPU TIME: 627295.252552 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 172295
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 18
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.019183 0.9811785
|
||
|
|
# Total weight 1.019183 1.955287
|
||
|
|
* Correlation ratio 0.7543407742791792
|
||
|
|
|
||
|
|
Summary at N_det = 178250
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.21647234 -154.10249717
|
||
|
|
# Excit. (au) 0.00000000 0.11397517
|
||
|
|
# Excit. (eV) 0.00000000 3.10142360
|
||
|
|
# PT2 -0.17505152 0.00023912 -0.17597783 0.00030373
|
||
|
|
# rPT2 -0.16919882 0.00023113 -0.17002871 0.00029346
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39152386 0.00023912 -154.27847500 0.00030373
|
||
|
|
# E+rPT2 -154.38567116 0.00023113 -154.27252588 0.00029346
|
||
|
|
# Excit. (au) 0.00000000 0.00033817 0.11304886 0.00038657
|
||
|
|
# Excit. (eV) 0.00000000 0.00920214 3.07621750 0.01051898
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 178250
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 22608
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.233772013669869E-012
|
||
|
|
E = -154.216472344794
|
||
|
|
Variance = 0.965572240171944
|
||
|
|
PT norm = 0.185985698636126
|
||
|
|
PT2 = -0.175051518980213
|
||
|
|
rPT2 = -0.169198816834279
|
||
|
|
E+PT2 = -154.391523863774 +/- 2.391238719607310E-004
|
||
|
|
E+rPT2 = -154.385671161628 +/- 2.311289639089661E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.620088644020485E-012
|
||
|
|
E = -154.102497173340
|
||
|
|
Variance = 0.963822944957922
|
||
|
|
PT norm = 0.187053249239079
|
||
|
|
PT2 = -0.175977825701351
|
||
|
|
rPT2 = -0.170028705266482
|
||
|
|
E+PT2 = -154.278474999041 +/- 3.037309490451807E-004
|
||
|
|
E+rPT2 = -154.272525878606 +/- 2.934629963161058E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.113975171454285 3.10142359770364
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113048864733147 3.07621749810325
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.113145283022078 3.07884117440682
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.168318356894
|
||
|
|
Vee = 149.003627710256
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.109646665229
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.238020306719
|
||
|
|
Vee = 148.334362187923
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.962589308840
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2219 -154.39068524
|
||
|
|
-0.2955 -154.39598983
|
||
|
|
-0.3902 -154.40097856
|
||
|
|
-0.6055 -154.42871818
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2211 -154.27947612 0.11120912 3.02615559
|
||
|
|
-0.2922 -154.28287246 0.11311738 3.07808182
|
||
|
|
-0.3888 -154.28820338 0.11277518 3.06877017
|
||
|
|
-0.6180 -154.29840212 0.13031606 3.54608210
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 61757
|
||
|
|
* Number of unique alpha determinants 61757
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.929749 GB ] [ VIRT MEM : 38.221989 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8841.150413 s ] [ CPU TIME: 628691.402581 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 430335
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8526647761464119
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2164724479 0.000000 0.768E-02 -154.1024972482 0.000000 0.756E-02
|
||
|
|
2 -154.2495053960 0.000001 0.342E-03 -154.1343665128 0.000001 0.300E-03
|
||
|
|
3 -154.2504193924 0.000000 0.364E-04 -154.1352284268 0.000000 0.300E-04
|
||
|
|
4 -154.2504899802 0.000000 0.684E-05 -154.1352900370 0.000000 0.508E-05
|
||
|
|
5 -154.2504998015 0.000000 0.746E-06 -154.1352973938 0.000000 0.734E-06
|
||
|
|
6 -154.2505011592 0.000000 0.777E-07 -154.1352985709 0.000000 0.101E-06
|
||
|
|
7 -154.2505013260 0.000000 0.171E-07 -154.1352988000 0.000000 0.247E-07
|
||
|
|
8 -154.2505013636 0.000000 0.379E-08 -154.1352988557 0.000000 0.991E-08
|
||
|
|
9 -154.2505013736 0.000000 0.952E-09 -154.1352988812 0.000000 0.229E-08
|
||
|
|
10 -154.2505013761 0.000000 0.309E-09 -154.1352988882 0.000000 0.776E-09
|
||
|
|
11 -154.2505013769 0.000000 0.106E-09 -154.1352988898 0.000000 0.236E-09
|
||
|
|
12 -154.2505013772 0.000000 0.244E-10 -154.1352988904 0.000000 0.730E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.481949 GB ] [ VIRT MEM : 38.813702 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9069.943696 s ] [ CPU TIME: 644870.240713 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.039463 GB ] [ VIRT MEM : 38.332733 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9070.019855 s ] [ CPU TIME: 644875.711311 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2505013771563
|
||
|
|
* S^2 of state 1 0.2680990471018280E-11
|
||
|
|
* Energy of state 2 -154.1352988903726
|
||
|
|
* S^2 of state 2 0.4231865122998389E-11
|
||
|
|
* Saved determinants 430335
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.019183 0.9811785
|
||
|
|
# Total weight 1.019183 1.952295
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.964363 GB ] [ VIRT MEM : 38.253700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9082.891313 s ] [ CPU TIME: 645082.658769 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 419994
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.964363 GB ] [ VIRT MEM : 38.253700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9082.892561 s ] [ CPU TIME: 645082.747684 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 419994
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 42
|
||
|
|
* PT2 Energy denominator -154.2505013771563
|
||
|
|
* PT2 Energy denominator -154.1352988903726
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.269989 GB ] [ VIRT MEM : 38.563068 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9083.422897 s ] [ CPU TIME: 645117.182196 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 115551
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.269989 GB ] [ VIRT MEM : 38.563068 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9083.423487 s ] [ CPU TIME: 645117.224739 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 115551
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
* Number of tasks 130462
|
||
|
|
* Number of fragmented tasks 5768
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.44479987684637
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3893543738 0.645E-03 0.8000445651 0.0262219287 678.6645
|
||
|
|
5 -154.3904770078 0.754E-03 0.8064315409 0.0264334455 695.7972
|
||
|
|
6 -154.3907611503 0.638E-03 0.8066312483 0.0265315994 826.9291
|
||
|
|
7 -154.3910247211 0.633E-03 0.8075214014 0.0266017521 883.3641
|
||
|
|
8 -154.3907285871 0.625E-03 0.8053193436 0.0265616931 926.3111
|
||
|
|
9 -154.3902588326 0.751E-03 0.8026607275 0.0264758816 986.9835
|
||
|
|
10 -154.3900580289 0.706E-03 0.8014261599 0.0264418924 1020.6503
|
||
|
|
12 -154.3902995711 0.662E-03 0.8029351152 0.0264814948 1074.5244
|
||
|
|
13 -154.3902733510 0.604E-03 0.8033634033 0.0264617739 1115.4721
|
||
|
|
14 -154.3903233063 0.521E-03 0.8038121865 0.0264648586 1149.0017
|
||
|
|
15 -154.3903387962 0.484E-03 0.8037653952 0.0264708195 1254.8411
|
||
|
|
17 -154.3900821222 0.485E-03 0.8023132382 0.0264259470 1309.0401
|
||
|
|
19 -154.3900297502 0.465E-03 0.8020254199 0.0264169616 1396.0462
|
||
|
|
20 -154.3899351664 0.451E-03 0.8014965196 0.0264005457 1436.4311
|
||
|
|
22 -154.3901740533 0.447E-03 0.8031496117 0.0264342511 1465.0812
|
||
|
|
23 -154.3899387186 0.450E-03 0.8014861166 0.0264009424 1485.3371
|
||
|
|
24 -154.3899113313 0.431E-03 0.8014188793 0.0263947934 1593.0172
|
||
|
|
27 -154.3899459880 0.397E-03 0.8017254020 0.0263960425 1632.3716
|
||
|
|
28 -154.3899368659 0.383E-03 0.8017137755 0.0263923108 1739.9476
|
||
|
|
30 -154.3899729561 0.359E-03 0.8019638509 0.0264025316 1766.2180
|
||
|
|
31 -154.3899488322 0.347E-03 0.8016790461 0.0264029495 1786.6341
|
||
|
|
32 -154.3899587600 0.339E-03 0.8015405791 0.0264110448 1845.1181
|
||
|
|
33 -154.3899445483 0.329E-03 0.8014209714 0.0264078769 1848.0032
|
||
|
|
34 -154.3901061318 0.323E-03 0.8022995891 0.0264391038 1924.3061
|
||
|
|
35 -154.3901238229 0.314E-03 0.8026185605 0.0264368972 1978.0811
|
||
|
|
36 -154.3901211585 0.300E-03 0.8025986431 0.0264362050 1999.2593
|
||
|
|
37 -154.3901250600 0.292E-03 0.8025947665 0.0264380312 2014.7841
|
||
|
|
38 -154.3901263823 0.284E-03 0.8026422639 0.0264359056 2032.0448
|
||
|
|
40 -154.3902237700 0.276E-03 0.8032874646 0.0264522188 2088.1342
|
||
|
|
41 -154.3902057484 0.270E-03 0.8031302888 0.0264506763 2103.1492
|
||
|
|
42 -154.3901989468 0.249E-03 0.8028919944 0.0264551944 2159.3263
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.773117 GB ] [ VIRT MEM : 41.079868 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11300.740454 s ] [ CPU TIME: 804065.861868 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 305437
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.773117 GB ] [ VIRT MEM : 41.079868 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11300.741479 s ] [ CPU TIME: 804065.934958 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 305437
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 31
|
||
|
|
* Number of tasks 359619
|
||
|
|
* Number of fragmented tasks 10068
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.45491656284779
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2762270944 0.126E-03 0.8053604083 0.0268065772 1014.8630
|
||
|
|
4 -154.2761771553 0.973E-04 0.8050182124 0.0268007756 1090.6174
|
||
|
|
5 -154.2753808637 0.857E-03 0.8013087288 0.0266246135 1103.9141
|
||
|
|
6 -154.2760587084 0.103E-02 0.8056999361 0.0267333452 1273.1946
|
||
|
|
7 -154.2760555151 0.865E-03 0.8041553927 0.0267742060 1336.4147
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 608585
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.019183 0.9811785
|
||
|
|
# Total weight 1.019183 1.952295
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.800682 GB ] [ VIRT MEM : 42.409775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12639.560976 s ] [ CPU TIME: 900086.384077 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 419994
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.800682 GB ] [ VIRT MEM : 42.409775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12639.562219 s ] [ CPU TIME: 900086.473951 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 419994
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 42
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9827856 1.017516
|
||
|
|
# Total weight 0.9827856 2.024598
|
||
|
|
* Correlation ratio 0.8026667411970373
|
||
|
|
|
||
|
|
Summary at N_det = 430335
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.25050138 -154.13529889
|
||
|
|
# Excit. (au) 0.00000000 0.11520249
|
||
|
|
# Excit. (eV) 0.00000000 3.13482056
|
||
|
|
# PT2 -0.13969757 0.00024938 -0.14075662 0.00086456
|
||
|
|
# rPT2 -0.13609709 0.00024295 -0.13708625 0.00084202
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39019895 0.00024938 -154.27605552 0.00086456
|
||
|
|
# E+rPT2 -154.38659847 0.00024295 -154.27238514 0.00084202
|
||
|
|
# Excit. (au) 0.00000000 0.00035267 0.11414343 0.00089981
|
||
|
|
# Excit. (eV) 0.00000000 0.00959671 3.10600219 0.02448505
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 430335
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 48657
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.680990471018280E-012
|
||
|
|
E = -154.250501377156
|
||
|
|
Variance = 0.802891994429093
|
||
|
|
PT norm = 0.162650528368507
|
||
|
|
PT2 = -0.139697569676845
|
||
|
|
rPT2 = -0.136097094585236
|
||
|
|
E+PT2 = -154.390198946833 +/- 2.493770595054293E-004
|
||
|
|
E+rPT2 = -154.386598471742 +/- 2.429497759582281E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.231865122998389E-012
|
||
|
|
E = -154.135298890373
|
||
|
|
Variance = 0.804155392686711
|
||
|
|
PT norm = 0.163628255425218
|
||
|
|
PT2 = -0.140756624771935
|
||
|
|
rPT2 = -0.137086249297120
|
||
|
|
E+PT2 = -154.276055515144 +/- 8.645616131196306E-004
|
||
|
|
E+rPT2 = -154.272385139670 +/- 8.420172693176750E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.115202486783744 3.13482056193750
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114143431688653 3.10600219367999
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114213332071870 3.10790428073308
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.166801680918
|
||
|
|
Vee = 148.941658010468
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.136070656677
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.272077312024
|
||
|
|
Vee = 148.297039127023
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.001167658013
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1692 -154.39041109
|
||
|
|
-0.2219 -154.39056757
|
||
|
|
-0.2955 -154.39409713
|
||
|
|
-0.3902 -154.39826049
|
||
|
|
-0.6055 -154.42076881
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1700 -154.27179947 0.11861162 3.22758780
|
||
|
|
-0.2211 -154.27613173 0.11443584 3.11395894
|
||
|
|
-0.2922 -154.27980639 0.11429074 3.11001071
|
||
|
|
-0.3888 -154.28466242 0.11359807 3.09116227
|
||
|
|
-0.6180 -154.29406486 0.12670395 3.44779132
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 132723
|
||
|
|
* Number of unique alpha determinants 132723
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.170677 GB ] [ VIRT MEM : 42.966858 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12721.598133 s ] [ CPU TIME: 905761.771921 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1038926
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.983632162213326
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2505014378 0.000000 0.432E-02 -154.1352989097 0.000000 0.465E-02
|
||
|
|
2 -154.2696149957 0.000000 0.313E-03 -154.1554686458 0.000001 0.274E-03
|
||
|
|
3 -154.2702647894 0.000000 0.566E-04 -154.1561297846 0.000000 0.615E-04
|
||
|
|
4 -154.2703611719 0.000000 0.122E-04 -154.1562106127 0.000000 0.906E-05
|
||
|
|
5 -154.2703829846 0.000000 0.141E-05 -154.1562261481 0.000000 0.790E-06
|
||
|
|
6 -154.2703860018 0.000000 0.153E-06 -154.1562281738 0.000000 0.122E-06
|
||
|
|
7 -154.2703863832 0.000000 0.302E-07 -154.1562285142 0.000000 0.293E-07
|
||
|
|
8 -154.2703864498 0.000000 0.946E-08 -154.1562285854 0.000000 0.112E-07
|
||
|
|
9 -154.2703864721 0.000000 0.224E-08 -154.1562286123 0.000000 0.330E-08
|
||
|
|
10 -154.2703864779 0.000000 0.544E-09 -154.1562286211 0.000000 0.105E-08
|
||
|
|
11 -154.2703864793 0.000000 0.150E-09 -154.1562286235 0.000000 0.378E-09
|
||
|
|
12 -154.2703864797 0.000000 0.369E-10 -154.1562286245 0.000000 0.104E-09
|
||
|
|
13 -154.2703864798 0.000000 0.959E-11 -154.1562286247 0.000000 0.264E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 39.207203 GB ] [ VIRT MEM : 44.049732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13767.973363 s ] [ CPU TIME: 977864.781100 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.092621 GB ] [ VIRT MEM : 42.887611 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13768.115779 s ] [ CPU TIME: 977871.402979 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2703864798256
|
||
|
|
* S^2 of state 1 0.2284928793822114E-11
|
||
|
|
* Energy of state 2 -154.1562286247354
|
||
|
|
* S^2 of state 2 0.6344689455393982E-11
|
||
|
|
* Saved determinants 1038926
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9827856 1.017516
|
||
|
|
# Total weight 0.9827856 2.020200
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.912067 GB ] [ VIRT MEM : 42.707848 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13798.017425 s ] [ CPU TIME: 978286.159534 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1014490
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.912067 GB ] [ VIRT MEM : 42.707848 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13798.019958 s ] [ CPU TIME: 978286.342053 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1014490
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 102
|
||
|
|
* PT2 Energy denominator -154.2703864798256
|
||
|
|
* PT2 Energy denominator -154.1562286247354
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.634056 GB ] [ VIRT MEM : 43.428181 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13799.191141 s ] [ CPU TIME: 978342.926924 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 273214
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.634056 GB ] [ VIRT MEM : 43.428181 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13799.192038 s ] [ CPU TIME: 978342.993218 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 273214
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 28
|
||
|
|
* Number of tasks 308288
|
||
|
|
* Number of fragmented tasks 6572
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.10020138986409
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3897523850 0.190E-02 0.7035642793 0.0219883812 950.8259
|
||
|
|
4 -154.3893971245 0.137E-02 0.7002722183 0.0219644754 1132.0689
|
||
|
|
5 -154.3895518599 0.106E-02 0.7020951600 0.0219669631 1210.1440
|
||
|
|
6 -154.3893330451 0.867E-03 0.7007082321 0.0219340346 1265.8511
|
||
|
|
7 -154.3888878512 0.921E-03 0.6979036575 0.0218560582 1361.0779
|
||
|
|
8 -154.3889637448 0.797E-03 0.6991982181 0.0218583584 1567.2342
|
||
|
|
10 -154.3889339558 0.614E-03 0.6984368252 0.0218736453 1671.6168
|
||
|
|
11 -154.3887842145 0.560E-03 0.6977062151 0.0218424432 1714.9103
|
||
|
|
12 -154.3890415110 0.655E-03 0.6991785752 0.0218865710 1756.6729
|
||
|
|
13 -154.3888543896 0.630E-03 0.6982111543 0.0218464837 1893.7126
|
||
|
|
14 -154.3892412114 0.657E-03 0.7006013407 0.0219126124 1954.4799
|
||
|
|
15 -154.3893160895 0.616E-03 0.7013653294 0.0219201960 2037.6286
|
||
|
|
18 -154.3893942070 0.533E-03 0.7021055364 0.0219272393 2137.6759
|
||
|
|
19 -154.3894257741 0.526E-03 0.7027519173 0.0219181026 2215.0903
|
||
|
|
20 -154.3893143839 0.511E-03 0.7019811885 0.0219018265 2374.4095
|
||
|
|
21 -154.3892594185 0.489E-03 0.7014825810 0.0218943042 2437.9409
|
||
|
|
24 -154.3891834701 0.463E-03 0.7008506161 0.0218819991 2450.4529
|
||
|
|
25 -154.3892106516 0.447E-03 0.7012436063 0.0218795926 2553.1790
|
||
|
|
27 -154.3892274335 0.414E-03 0.7014651883 0.0218809282 2739.7709
|
||
|
|
29 -154.3893012641 0.418E-03 0.7016704858 0.0219023238 2795.1114
|
||
|
|
30 -154.3893892650 0.413E-03 0.7021868013 0.0219178954 2869.5201
|
||
|
|
31 -154.3894530054 0.405E-03 0.7022327811 0.0219378966 2929.0194
|
||
|
|
32 -154.3894928157 0.384E-03 0.7024308117 0.0219459181 2954.4640
|
||
|
|
33 -154.3895359851 0.375E-03 0.7025247446 0.0219560843 2959.6709
|
||
|
|
34 -154.3894510159 0.351E-03 0.7019566762 0.0219417290 3069.7410
|
||
|
|
35 -154.3894846744 0.343E-03 0.7022293839 0.0219445985 3086.1598
|
||
|
|
36 -154.3894771677 0.334E-03 0.7021998051 0.0219431990 3225.8340
|
||
|
|
38 -154.3897181509 0.350E-03 0.7035273930 0.0219880230 3382.9329
|
||
|
|
42 -154.3894897992 0.300E-03 0.7024923493 0.0219402885 3399.9195
|
||
|
|
43 -154.3896017135 0.318E-03 0.7031660498 0.0219595585 3569.7010
|
||
|
|
47 -154.3896795718 0.297E-03 0.7033717362 0.0219833822 3585.4229
|
||
|
|
48 -154.3897419737 0.278E-03 0.7038432015 0.0219916849 3587.4532
|
||
|
|
49 -154.3897444363 0.279E-03 0.7038428318 0.0219930190 3660.0379
|
||
|
|
50 -154.3897935350 0.277E-03 0.7039675850 0.0220064842 3700.7061
|
||
|
|
51 -154.3898329684 0.274E-03 0.7043161763 0.0220099539 3730.5879
|
||
|
|
52 -154.3898235923 0.269E-03 0.7044890946 0.0220034579 3984.6578
|
||
|
|
55 -154.3897649660 0.252E-03 0.7041870863 0.0219915538 4031.3867
|
||
|
|
63 -154.3897194444 0.225E-03 0.7039339014 0.0219813427 4076.4599
|
||
|
|
64 -154.3897962084 0.235E-03 0.7043990336 0.0219943344 4079.9999
|
||
|
|
65 -154.3897472490 0.236E-03 0.7041515096 0.0219847241 4107.9194
|
||
|
|
67 -154.3897684845 0.230E-03 0.7042574133 0.0219887242 4183.5360
|
||
|
|
69 -154.3897208714 0.226E-03 0.7038412963 0.0219834646 4238.5848
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.544674 GB ] [ VIRT MEM : 43.210098 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18041.419397 s ] [ CPU TIME: 1279449.831870 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 743922
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.544674 GB ] [ VIRT MEM : 43.210098 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18041.421385 s ] [ CPU TIME: 1279449.971141 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 743922
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 75
|
||
|
|
* Number of tasks 860076
|
||
|
|
* Number of fragmented tasks 11377
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.12527581654489
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2768790278 0.883E-03 0.7104848857 0.0222043997 1897.6770
|
||
|
|
4 -154.2767737696 0.575E-03 0.7097152324 0.0221839905 2205.7510
|
||
|
|
7 -154.2763868885 0.666E-03 0.7073927322 0.0221019420 2457.9400
|
||
|
|
8 -154.2761168955 0.626E-03 0.7052474986 0.0220749832 2730.0598
|
||
|
|
9 -154.2758046267 0.645E-03 0.7035103921 0.0220181315 2769.0510
|
||
|
|
12 -154.2758766090 0.506E-03 0.7037192361 0.0220393598 2930.0000
|
||
|
|
14 -154.2757108905 0.447E-03 0.7036590732 0.0219786133 3474.5360
|
||
|
|
15 -154.2757220460 0.415E-03 0.7038964375 0.0219755071 3604.9302
|
||
|
|
19 -154.2754425184 0.370E-03 0.7029149967 0.0219206018 3717.3720
|
||
|
|
22 -154.2754502190 0.328E-03 0.7028455872 0.0219222523 3729.8521
|
||
|
|
24 -154.2755639683 0.320E-03 0.7036533566 0.0219401951 4079.0238
|
||
|
|
27 -154.2757834381 0.336E-03 0.7051941750 0.0219763520 4523.4091
|
||
|
|
28 -154.2759297699 0.356E-03 0.7063927560 0.0219932560 4839.9200
|
||
|
|
32 -154.2760516194 0.303E-03 0.7065140165 0.0220298932 5173.6653
|
||
|
|
39 -154.2758038458 0.291E-03 0.7049890699 0.0219862582 5221.1060
|
||
|
|
40 -154.2756606697 0.318E-03 0.7039311404 0.0219680386 5343.5685
|
||
|
|
41 -154.2756585246 0.310E-03 0.7039506324 0.0219663919 5396.2642
|
||
|
|
42 -154.2756009478 0.304E-03 0.7032565205 0.0219663739 5551.3717
|
||
|
|
43 -154.2755428282 0.302E-03 0.7028390074 0.0219577486 5900.4811
|
||
|
|
47 -154.2755629015 0.280E-03 0.7028519171 0.0219621237 6052.8056
|
||
|
|
51 -154.2755123305 0.257E-03 0.7027678345 0.0219460252 6120.1490
|
||
|
|
56 -154.2754745138 0.254E-03 0.7024950741 0.0219407757 6792.9773
|
||
|
|
67 -154.2754024558 0.246E-03 0.7020786917 0.0219284135 6892.8280
|
||
|
|
71 -154.2754192812 0.247E-03 0.7023460609 0.0219269532 7124.1542
|
||
|
|
73 -154.2753849913 0.245E-03 0.7020250536 0.0219250058 7260.0950
|
||
|
|
75 -154.2753407190 0.241E-03 0.7017950854 0.0219161908 7298.7650
|
||
|
|
77 -154.2753499919 0.238E-03 0.7017455782 0.0219213426 7616.4017
|
||
|
|
78 -154.2753733972 0.236E-03 0.7017824905 0.0219288004 7619.5151
|
||
|
|
85 -154.2754954134 0.231E-03 0.7023900031 0.0219545785 7788.1378
|
||
|
|
87 -154.2755727357 0.232E-03 0.7028494758 0.0219680314 7903.3799
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1469263
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9827856 1.017516
|
||
|
|
# Total weight 0.9827856 2.020200
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.670082 GB ] [ VIRT MEM : 48.052265 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25950.651670 s ] [ CPU TIME: 1844883.787119 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1014490
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.670082 GB ] [ VIRT MEM : 48.052265 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25950.654216 s ] [ CPU TIME: 1844883.970582 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1014490
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 102
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9752708 1.025356
|
||
|
|
# Total weight 0.9752708 2.035766
|
||
|
|
* Correlation ratio 0.8307819466181747
|
||
|
|
|
||
|
|
Summary at N_det = 1038926
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.27038648 -154.15622862
|
||
|
|
# Excit. (au) 0.00000000 0.11415786
|
||
|
|
# Excit. (eV) 0.00000000 3.10639467
|
||
|
|
# PT2 -0.11937618 0.00022927 -0.11942075 0.00023548
|
||
|
|
# rPT2 -0.11680729 0.00022433 -0.11685234 0.00023041
|
||
|
|
#
|
||
|
|
# E+PT2 -154.38976266 0.00022927 -154.27564938 0.00023548
|
||
|
|
# E+rPT2 -154.38719377 0.00022433 -154.27308096 0.00023041
|
||
|
|
# Excit. (au) 0.00000000 0.00032423 0.11411328 0.00032865
|
||
|
|
# Excit. (eV) 0.00000000 0.00882288 3.10518161 0.00894310
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1038926
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 98779
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.284928793822114E-012
|
||
|
|
E = -154.270386479826
|
||
|
|
Variance = 0.704046043264599
|
||
|
|
PT norm = 0.148298601329688
|
||
|
|
PT2 = -0.119376175356519
|
||
|
|
rPT2 = -0.116807293848477
|
||
|
|
E+PT2 = -154.389762655182 +/- 2.292684528425512E-004
|
||
|
|
E+rPT2 = -154.387193773674 +/- 2.243347758577952E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 6.344689455393982E-012
|
||
|
|
E = -154.156228624735
|
||
|
|
Variance = 0.703355347009499
|
||
|
|
PT norm = 0.148256613882410
|
||
|
|
PT2 = -0.119420754458254
|
||
|
|
rPT2 = -0.116852337330699
|
||
|
|
E+PT2 = -154.275649379194 +/- 2.354755170320257E-004
|
||
|
|
E+rPT2 = -154.273080962066 +/- 2.304110761497963E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.114157855090127 3.10639467457841
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114113275988392 3.10518161495918
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114112811607896 3.10516897851731
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.159566332827
|
||
|
|
Vee = 148.896937067911
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.153671148474
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.276146834260
|
||
|
|
Vee = 148.258815761417
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.022530811491
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1361 -154.39079856
|
||
|
|
-0.1692 -154.39056088
|
||
|
|
-0.2219 -154.39059686
|
||
|
|
-0.2955 -154.39324350
|
||
|
|
-0.3902 -154.39674933
|
||
|
|
-0.6055 -154.41570848
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1371 -154.27709939 0.11369917 3.09391327
|
||
|
|
-0.1700 -154.27393783 0.11662305 3.17347597
|
||
|
|
-0.2211 -154.27590067 0.11469619 3.12104340
|
||
|
|
-0.2922 -154.27872705 0.11451644 3.11615238
|
||
|
|
-0.3888 -154.28283967 0.11390966 3.09964095
|
||
|
|
-0.6180 -154.29122769 0.12448079 3.38729628
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 268979
|
||
|
|
* Number of unique alpha determinants 268979
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.244015 GB ] [ VIRT MEM : 49.183773 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26258.760429 s ] [ CPU TIME: 1865831.163339 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2508202
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.553992524743080
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2703864884 0.000000 0.306E-02 -154.1562286275 0.000000 0.338E-02
|
||
|
|
2 -154.2837569344 0.000000 0.311E-03 -154.1708671324 0.000000 0.311E-03
|
||
|
|
3 -154.2842206876 0.000000 0.704E-04 -154.1713529398 0.000000 0.763E-04
|
||
|
|
4 -154.2843309508 0.000000 0.126E-04 -154.1714491890 0.000000 0.639E-05
|
||
|
|
5 -154.2843650057 0.000000 0.223E-05 -154.1714666758 0.000000 0.689E-06
|
||
|
|
6 -154.2843713979 0.000000 0.468E-06 -154.1714689892 0.000000 0.147E-06
|
||
|
|
7 -154.2843725270 0.000000 0.922E-07 -154.1714694400 0.000000 0.407E-07
|
||
|
|
8 -154.2843727490 0.000000 0.264E-07 -154.1714695521 0.000000 0.142E-07
|
||
|
|
9 -154.2843728109 0.000000 0.667E-08 -154.1714695912 0.000000 0.465E-08
|
||
|
|
10 -154.2843728260 0.000000 0.121E-08 -154.1714696043 0.000000 0.158E-08
|
||
|
|
11 -154.2843728293 0.000000 0.264E-09 -154.1714696083 0.000000 0.492E-09
|
||
|
|
12 -154.2843728301 0.000000 0.775E-10 -154.1714696095 0.000000 0.163E-09
|
||
|
|
13 -154.2843728302 -0.000000 0.200E-10 -154.1714696100 0.000000 0.486E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.976707 GB ] [ VIRT MEM : 52.025352 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30242.549196 s ] [ CPU TIME: 2136565.554125 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.285904 GB ] [ VIRT MEM : 49.221142 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30242.907658 s ] [ CPU TIME: 2136572.364587 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2843728302495
|
||
|
|
* S^2 of state 1 -0.5651011181944949E-13
|
||
|
|
* Energy of state 2 -154.1714696099581
|
||
|
|
* S^2 of state 2 0.4698739746831225E-12
|
||
|
|
* Saved determinants 2508202
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9752708 1.025356
|
||
|
|
# Total weight 0.9752708 2.030162
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.840244 GB ] [ VIRT MEM : 48.772289 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30309.750403 s ] [ CPU TIME: 2137447.306031 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2449301
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 43.840244 GB ] [ VIRT MEM : 48.772289 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30309.756044 s ] [ CPU TIME: 2137447.700514 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2449301
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 245
|
||
|
|
* PT2 Energy denominator -154.2843728302495
|
||
|
|
* PT2 Energy denominator -154.1714696099581
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.671883 GB ] [ VIRT MEM : 50.610718 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30312.968700 s ] [ CPU TIME: 2137570.374064 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 632938
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 45.671883 GB ] [ VIRT MEM : 50.610718 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30312.970212 s ] [ CPU TIME: 2137570.375557 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 632938
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 64
|
||
|
|
* Number of tasks 704919
|
||
|
|
* Number of fragmented tasks 7195
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 60.48051267586649
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3888751837 0.162E-02 0.6302979787 0.0188190546 1804.2222
|
||
|
|
4 -154.3885161352 0.130E-02 0.6276673558 0.0187472458 1806.7661
|
||
|
|
5 -154.3893998487 0.130E-02 0.6337321843 0.0188828126 1928.4872
|
||
|
|
6 -154.3892041427 0.108E-02 0.6340194670 0.0188048311 2553.6304
|
||
|
|
8 -154.3900034431 0.950E-03 0.6402597065 0.0189020892 2556.4144
|
||
|
|
9 -154.3901214405 0.838E-03 0.6408330583 0.0189221345 2992.1882
|
||
|
|
12 -154.3903615160 0.580E-03 0.6430801464 0.0189392225 3015.2752
|
||
|
|
14 -154.3902840095 0.512E-03 0.6412575007 0.0189627042 3360.0122
|
||
|
|
15 -154.3904623852 0.509E-03 0.6429532646 0.0189781630 3509.7492
|
||
|
|
18 -154.3901218595 0.486E-03 0.6407735109 0.0189247386 3517.5371
|
||
|
|
19 -154.3900501935 0.465E-03 0.6401743270 0.0189143184 3575.8592
|
||
|
|
20 -154.3901742213 0.480E-03 0.6410344480 0.0189294728 3645.6022
|
||
|
|
21 -154.3903379536 0.486E-03 0.6417612637 0.0189643858 3939.9712
|
||
|
|
24 -154.3901802166 0.428E-03 0.6412825414 0.0189264606 4195.5042
|
||
|
|
27 -154.3902739712 0.433E-03 0.6413509883 0.0189552323 4478.8664
|
||
|
|
29 -154.3901577786 0.416E-03 0.6405089671 0.0189376790 4499.6618
|
||
|
|
30 -154.3902621080 0.413E-03 0.6412608006 0.0189523168 4842.0205
|
||
|
|
34 -154.3904003442 0.414E-03 0.6413086503 0.0190002452 5128.9083
|
||
|
|
37 -154.3904995408 0.394E-03 0.6423180892 0.0190058236 5234.5861
|
||
|
|
39 -154.3905228320 0.360E-03 0.6421921940 0.0190174345 5307.5733
|
||
|
|
41 -154.3905545830 0.334E-03 0.6423179044 0.0190243073 5648.9022
|
||
|
|
44 -154.3905823241 0.319E-03 0.6427272775 0.0190208239 5786.1872
|
||
|
|
46 -154.3906395308 0.311E-03 0.6431149847 0.0190335215 6164.3413
|
||
|
|
51 -154.3906715644 0.291E-03 0.6433389621 0.0190362669 6168.3413
|
||
|
|
54 -154.3906042221 0.279E-03 0.6429586938 0.0190231513 6206.4973
|
||
|
|
55 -154.3905694242 0.280E-03 0.6427622466 0.0190162475 6242.1942
|
||
|
|
56 -154.3906305795 0.282E-03 0.6431439825 0.0190273450 6426.4669
|
||
|
|
60 -154.3906158213 0.264E-03 0.6431647268 0.0190227668 6553.3052
|
||
|
|
64 -154.3905638814 0.250E-03 0.6429519034 0.0190103296 6592.7287
|
||
|
|
67 -154.3905742867 0.242E-03 0.6429172070 0.0190141386 6611.0083
|
||
|
|
68 -154.3906219320 0.244E-03 0.6432368656 0.0190208625 6823.4782
|
||
|
|
73 -154.3907490774 0.237E-03 0.6440411105 0.0190389140 6929.9913
|
||
|
|
74 -154.3907980418 0.243E-03 0.6443070258 0.0190469203 6987.6594
|
||
|
|
75 -154.3908046619 0.240E-03 0.6443565291 0.0190477404 7113.1702
|
||
|
|
80 -154.3907284597 0.225E-03 0.6438849758 0.0190348979 7244.5282
|
||
|
|
82 -154.3907622826 0.221E-03 0.6441717302 0.0190384688 7291.2942
|
||
|
|
83 -154.3907381965 0.220E-03 0.6439645663 0.0190364811 7314.3003
|
||
|
|
84 -154.3907283512 0.217E-03 0.6438995682 0.0190346636 7319.0612
|
||
|
|
85 -154.3907512197 0.215E-03 0.6441357458 0.0190356086 7436.8041
|
||
|
|
86 -154.3907521223 0.212E-03 0.6440976191 0.0190374069 7473.9795
|
||
|
|
87 -154.3907610748 0.210E-03 0.6441093852 0.0190400333 7509.0506
|
||
|
|
89 -154.3907868707 0.210E-03 0.6442494114 0.0190448049 7538.3958
|
||
|
|
90 -154.3908142802 0.210E-03 0.6445197211 0.0190473589 7559.2970
|
||
|
|
91 -154.3907732054 0.211E-03 0.6442766925 0.0190403728 7578.4791
|
||
|
|
92 -154.3907536619 0.210E-03 0.6440598026 0.0190403366 7958.3751
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.043659 GB ] [ VIRT MEM : 54.001217 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38280.391715 s ] [ CPU TIME: 2706986.490709 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1823040
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 49.043659 GB ] [ VIRT MEM : 54.001217 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38280.395860 s ] [ CPU TIME: 2706986.494789 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1823040
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 183
|
||
|
|
* Number of tasks 2060814
|
||
|
|
* Number of fragmented tasks 12207
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 60.54391541630029
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2753705778 0.624E-03 0.6273394831 0.0185604958 3172.4882
|
||
|
|
4 -154.2747197887 0.801E-03 0.6226008541 0.0184596869 3175.3692
|
||
|
|
5 -154.2753513866 0.902E-03 0.6261500167 0.0185806455 4138.0320
|
||
|
|
7 -154.2755206548 0.622E-03 0.6278581351 0.0185995141 4556.5942
|
||
|
|
8 -154.2755526378 0.536E-03 0.6280800631 0.0185982407 4776.7531
|
||
|
|
12 -154.2756549460 0.442E-03 0.6296592157 0.0185968203 5146.5442
|
||
|
|
14 -154.2757789966 0.398E-03 0.6311757027 0.0186029429 6038.1349
|
||
|
|
18 -154.2758259432 0.356E-03 0.6324939509 0.0185897006 6526.0875
|
||
|
|
20 -154.2757682683 0.355E-03 0.6320019467 0.0185853631 6696.9251
|
||
|
|
25 -154.2756510125 0.360E-03 0.6313392739 0.0185625279 6705.7473
|
||
|
|
26 -154.2756640599 0.346E-03 0.6314246823 0.0185659691 7254.4291
|
||
|
|
27 -154.2756549206 0.333E-03 0.6313619522 0.0185681793 8457.5771
|
||
|
|
30 -154.2757021115 0.292E-03 0.6313622138 0.0185852936 8632.1041
|
||
|
|
35 -154.2757641841 0.248E-03 0.6321735367 0.0185839320 8984.2731
|
||
|
|
37 -154.2756421284 0.251E-03 0.6314351531 0.0185635769 9197.7364
|
||
|
|
41 -154.2758445006 0.304E-03 0.6326302517 0.0186027537 9789.0403
|
||
|
|
46 -154.2757673614 0.277E-03 0.6321611707 0.0185919470 9912.1651
|
||
|
|
47 -154.2757924590 0.273E-03 0.6326239076 0.0185885432 10592.7812
|
||
|
|
48 -154.2758226583 0.270E-03 0.6328151713 0.0185929910 10656.3463
|
||
|
|
56 -154.2758654109 0.267E-03 0.6329887852 0.0185989974 10969.3408
|
||
|
|
58 -154.2757851194 0.265E-03 0.6324564390 0.0185866343 10983.5011
|
||
|
|
61 -154.2758427329 0.266E-03 0.6327489420 0.0186000459 11269.5701
|
||
|
|
62 -154.2758807319 0.264E-03 0.6329123222 0.0186072488 11533.7143
|
||
|
|
63 -154.2758720730 0.260E-03 0.6328583372 0.0186049403 11982.9112
|
||
|
|
70 -154.2759154711 0.254E-03 0.6331218933 0.0186140500 11992.8965
|
||
|
|
77 -154.2758088178 0.251E-03 0.6325495518 0.0185953121 12123.6052
|
||
|
|
78 -154.2758028557 0.248E-03 0.6325111153 0.0185944738 12195.5524
|
||
|
|
79 -154.2758020777 0.245E-03 0.6324858434 0.0185947553 12559.3544
|
||
|
|
81 -154.2757656723 0.239E-03 0.6322426500 0.0185885318 12646.5845
|
||
|
|
82 -154.2757435423 0.237E-03 0.6320467494 0.0185860195 12898.8374
|
||
|
|
84 -154.2757270183 0.234E-03 0.6319586366 0.0185831072 13017.7872
|
||
|
|
85 -154.2757456044 0.232E-03 0.6321238209 0.0185852530 13170.2905
|
||
|
|
87 -154.2757821966 0.229E-03 0.6323634828 0.0185914107 13184.1248
|
||
|
|
88 -154.2757696062 0.224E-03 0.6322161337 0.0185913756 13216.4253
|
||
|
|
89 -154.2757602995 0.222E-03 0.6322310506 0.0185884924 13498.8301
|
||
|
|
93 -154.2756302602 0.218E-03 0.6313799410 0.0185672176 14076.4499
|
||
|
|
105 -154.2756285305 0.206E-03 0.6315814999 0.0185638334 14856.3342
|
||
|
|
106 -154.2756516362 0.205E-03 0.6317576662 0.0185667548 14863.3087
|
||
|
|
120 -154.2757305849 0.185E-03 0.6320723051 0.0185838802 14883.4525
|
||
|
|
121 -154.2757357377 0.183E-03 0.6320760132 0.0185853955 14915.6651
|
||
|
|
122 -154.2757540359 0.183E-03 0.6321705630 0.0185887638 15120.6855
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3547133
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9752708 1.025356
|
||
|
|
# Total weight 0.9752708 2.030162
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.546879 GB ] [ VIRT MEM : 50.805450 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 53643.144901 s ] [ CPU TIME: 3807529.504963 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2449301
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 46.546879 GB ] [ VIRT MEM : 50.805450 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 53643.150532 s ] [ CPU TIME: 3807529.904327 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2449301
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 245
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.023947 0.9766132
|
||
|
|
# Total weight 1.023947 1.933653
|
||
|
|
* Correlation ratio 0.8491099184563170
|
||
|
|
|
||
|
|
Summary at N_det = 2508202
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.28437283 -154.17146961
|
||
|
|
# Excit. (au) 0.00000000 0.11290322
|
||
|
|
# Excit. (eV) 0.00000000 3.07225431
|
||
|
|
# PT2 -0.10638083 0.00020975 -0.10428443 0.00018257
|
||
|
|
# rPT2 -0.10439315 0.00020583 -0.10238128 0.00017924
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39075366 0.00020975 -154.27575404 0.00018257
|
||
|
|
# E+rPT2 -154.38876598 0.00020583 -154.27385089 0.00017924
|
||
|
|
# Excit. (au) 0.00000000 0.00029663 0.11499963 0.00027808
|
||
|
|
# Excit. (eV) 0.00000000 0.00807183 3.12930044 0.00756696
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2508202
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 196528
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -5.651011181944949E-014
|
||
|
|
E = -154.284372830249
|
||
|
|
Variance = 0.644059802557175
|
||
|
|
PT norm = 0.137986726080872
|
||
|
|
PT2 = -0.106380831613690
|
||
|
|
rPT2 = -0.104393150884770
|
||
|
|
E+PT2 = -154.390753661863 +/- 2.097519324317755E-004
|
||
|
|
E+rPT2 = -154.388765981134 +/- 2.058328065176028E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.698739746831225E-013
|
||
|
|
E = -154.171469609958
|
||
|
|
Variance = 0.632170562978092
|
||
|
|
PT norm = 0.136340616976423
|
||
|
|
PT2 = -0.104284425900253
|
||
|
|
rPT2 = -0.102381284383468
|
||
|
|
E+PT2 = -154.275754035858 +/- 1.825728895791208E-004
|
||
|
|
E+rPT2 = -154.273850894342 +/- 1.792410205776090E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.112903220291344 3.07225430942872
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114999626004780 3.12930043681816
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114915086792649 3.12700000678512
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.153063098206
|
||
|
|
Vee = 148.861273344003
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.168845287338
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.293584236939
|
||
|
|
Vee = 148.239397557396
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.044145432969
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1168 -154.40198701
|
||
|
|
-0.1361 -154.39527500
|
||
|
|
-0.1692 -154.39270570
|
||
|
|
-0.2219 -154.39176806
|
||
|
|
-0.2955 -154.39350710
|
||
|
|
-0.3902 -154.39634563
|
||
|
|
-0.6055 -154.41265353
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1169 -154.27929809 0.12268892 3.33853675
|
||
|
|
-0.1371 -154.27806243 0.11721258 3.18951788
|
||
|
|
-0.1700 -154.27539286 0.11731284 3.19224616
|
||
|
|
-0.2211 -154.27625307 0.11551499 3.14332431
|
||
|
|
-0.2922 -154.27838717 0.11511992 3.13257394
|
||
|
|
-0.3888 -154.28186232 0.11448331 3.11525070
|
||
|
|
-0.6180 -154.28932647 0.12332706 3.35590156
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 533983
|
||
|
|
* Number of unique alpha determinants 533983
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 48.696018 GB ] [ VIRT MEM : 54.328022 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54960.025770 s ] [ CPU TIME: 3897257.476489 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 6055336
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 10.46755412220955
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2843728319 0.000000 0.250E-02 -154.1714696151 0.000000 0.271E-02
|
||
|
|
2 -154.2954531347 0.000000 0.287E-03 -154.1833097635 0.000000 0.322E-03
|
||
|
|
3 -154.2958114148 0.000000 0.529E-04 -154.1836917384 0.000000 0.571E-04
|
||
|
|
4 -154.2959048681 0.000000 0.842E-05 -154.1837790486 0.000000 0.432E-05
|
||
|
|
5 -154.2959352497 0.000000 0.212E-05 -154.1837940012 0.000000 0.597E-06
|
||
|
|
6 -154.2959436539 0.000000 0.579E-06 -154.1837961246 0.000000 0.147E-06
|
||
|
|
7 -154.2959452457 0.000000 0.195E-06 -154.1837965636 0.000000 0.417E-07
|
||
|
|
8 -154.2959456560 0.000000 0.603E-07 -154.1837966792 0.000000 0.145E-07
|
||
|
|
9 -154.2959458050 0.000000 0.139E-07 -154.1837967189 0.000000 0.518E-08
|
||
|
|
10 -154.2959458431 0.000000 0.280E-08 -154.1837967328 0.000000 0.176E-08
|
||
|
|
11 -154.2959458504 0.000000 0.651E-09 -154.1837967372 0.000000 0.604E-09
|
||
|
|
12 -154.2959458521 0.000000 0.135E-09 -154.1837967388 0.000000 0.186E-09
|
||
|
|
13 -154.2959458525 0.000000 0.283E-10 -154.1837967394 0.000000 0.594E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.036148 GB ] [ VIRT MEM : 60.940765 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71971.302999 s ] [ CPU TIME: 5053404.446687 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 48.359013 GB ] [ VIRT MEM : 53.992508 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71972.186338 s ] [ CPU TIME: 5053411.757063 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2959458524841
|
||
|
|
* S^2 of state 1 0.3354379301660894E-11
|
||
|
|
* Energy of state 2 -154.1837967393726
|
||
|
|
* S^2 of state 2 0.1327894691190767E-11
|
||
|
|
* Saved determinants 6055336
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.023947 0.9766132
|
||
|
|
# Total weight 1.023947 1.928164
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.527786 GB ] [ VIRT MEM : 52.171036 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72125.716521 s ] [ CPU TIME: 5055275.128335 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5912920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.527786 GB ] [ VIRT MEM : 52.171036 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72125.729609 s ] [ CPU TIME: 5055276.056003 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5912920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2959458524841
|
||
|
|
* PT2 Energy denominator -154.1837967393726
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.811138 GB ] [ VIRT MEM : 56.465496 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72133.693266 s ] [ CPU TIME: 5055536.734033 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1527723
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.811138 GB ] [ VIRT MEM : 56.465496 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 72133.696672 s ] [ CPU TIME: 5055536.737374 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1527723
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 153
|
||
|
|
* Number of tasks 1667351
|
||
|
|
* Number of fragmented tasks 7720
|
||
|
|
* Number of threads for PT2 58
|
||
|
|
* Memory (Gb) 118.0888859041408
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3903536194 0.731E-03 0.5867172361 0.0164312292 2975.1521
|
||
|
|
4 -154.3915836616 0.135E-02 0.5945679440 0.0166151919 3478.3761
|
||
|
|
5 -154.3917551751 0.104E-02 0.5947586871 0.0166742902 3679.9133
|
||
|
|
6 -154.3922238267 0.989E-03 0.5974259004 0.0167591512 4521.0621
|
||
|
|
8 -154.3920963424 0.728E-03 0.5967539414 0.0167352774 4600.5019
|
||
|
|
9 -154.3923427743 0.692E-03 0.5986840194 0.0167635423 4913.8988
|
||
|
|
11 -154.3920431609 0.564E-03 0.5970990484 0.0167082207 5150.2292
|
||
|
|
12 -154.3918960540 0.526E-03 0.5959393661 0.0166852840 5368.2639
|
||
|
|
14 -154.3922068332 0.542E-03 0.5970083621 0.0167660502 5839.5137
|
||
|
|
15 -154.3921673024 0.506E-03 0.5973977747 0.0167446779 6232.6132
|
||
|
|
19 -154.3919552476 0.413E-03 0.5967713014 0.0166964494 6802.1444
|
||
|
|
22 -154.3918418955 0.406E-03 0.5956515205 0.0166884063 6908.7261
|
||
|
|
23 -154.3917048695 0.422E-03 0.5947635071 0.0166679900 6988.4466
|
||
|
|
24 -154.3916182757 0.413E-03 0.5942187918 0.0166535820 7278.5694
|
||
|
|
27 -154.3916217274 0.370E-03 0.5935428402 0.0166689071 7666.3970
|
||
|
|
28 -154.3915712341 0.360E-03 0.5932044023 0.0166622824 7964.5673
|
||
|
|
29 -154.3915108879 0.347E-03 0.5929932220 0.0166480523 8390.1852
|
||
|
|
32 -154.3915168707 0.318E-03 0.5930164860 0.0166488949 8777.8660
|
||
|
|
33 -154.3915036710 0.308E-03 0.5930567851 0.0166457100 8974.6788
|
||
|
|
34 -154.3915225658 0.299E-03 0.5932405244 0.0166464617 9139.0939
|
||
|
|
36 -154.3914797411 0.300E-03 0.5930050298 0.0166385435 9141.0682
|
||
|
|
37 -154.3914303896 0.283E-03 0.5926110672 0.0166320127 9554.7665
|
||
|
|
41 -154.3914912589 0.284E-03 0.5930013012 0.0166436615 9932.9508
|
||
|
|
43 -154.3913404586 0.295E-03 0.5921217650 0.0166168787 10023.9820
|
||
|
|
44 -154.3913135531 0.289E-03 0.5919993411 0.0166117988 10243.4192
|
||
|
|
45 -154.3913265963 0.278E-03 0.5922321925 0.0166091248 10247.0451
|
||
|
|
46 -154.3913533218 0.273E-03 0.5924875784 0.0166115171 10535.6569
|
||
|
|
48 -154.3914533524 0.275E-03 0.5933800772 0.0166215383 10578.2712
|
||
|
|
50 -154.3913221509 0.281E-03 0.5926959228 0.0165971414 10684.9689
|
||
|
|
51 -154.3913184426 0.282E-03 0.5928365264 0.0165933157 11113.6473
|
||
|
|
53 -154.3913534128 0.273E-03 0.5930527067 0.0165972412 11124.7976
|
||
|
|
54 -154.3914005331 0.265E-03 0.5933724506 0.0166033575 11279.9959
|
||
|
|
58 -154.3913409903 0.247E-03 0.5927514835 0.0165997020 11297.6525
|
||
|
|
59 -154.3913742386 0.245E-03 0.5930754086 0.0166030916 11309.8198
|
||
|
|
60 -154.3913485184 0.239E-03 0.5928969442 0.0165993248 11428.2310
|
||
|
|
61 -154.3912814185 0.244E-03 0.5925203313 0.0165868542 11455.9763
|
||
|
|
62 -154.3912383719 0.244E-03 0.5923055598 0.0165790029 11767.4189
|
||
|
|
68 -154.3912088666 0.258E-03 0.5921575661 0.0165735196 11887.6503
|
||
|
|
69 -154.3912314769 0.258E-03 0.5923848512 0.0165754459 11970.9893
|
||
|
|
70 -154.3912421841 0.254E-03 0.5924037082 0.0165774879 12075.3050
|
||
|
|
71 -154.3912988741 0.257E-03 0.5927944983 0.0165856697 12125.9490
|
||
|
|
72 -154.3913154914 0.254E-03 0.5928359127 0.0165902721 12394.8701
|
||
|
|
77 -154.3912451552 0.236E-03 0.5924206965 0.0165783940 12613.5846
|
||
|
|
78 -154.3912366741 0.234E-03 0.5923989986 0.0165758218 12734.1178
|
||
|
|
79 -154.3912118683 0.234E-03 0.5921989241 0.0165728115 12804.3981
|
||
|
|
80 -154.3912029348 0.231E-03 0.5921497112 0.0165706171 12871.9226
|
||
|
|
82 -154.3912108404 0.236E-03 0.5922462055 0.0165709770 12991.7308
|
||
|
|
83 -154.3912236735 0.233E-03 0.5923320646 0.0165731122 13040.8361
|
||
|
|
84 -154.3912524563 0.232E-03 0.5924235754 0.0165803387 13092.9329
|
||
|
|
86 -154.3912776141 0.228E-03 0.5925135837 0.0165860752 13382.8259
|
||
|
|
87 -154.3913138527 0.228E-03 0.5926594568 0.0165938759 13392.0650
|
||
|
|
88 -154.3912777623 0.228E-03 0.5924325072 0.0165875839 13413.3926
|
||
|
|
89 -154.3913181982 0.229E-03 0.5926608610 0.0165951558 13576.9487
|
||
|
|
91 -154.3912517062 0.226E-03 0.5923330009 0.0165821629 13827.6036
|
||
|
|
92 -154.3912545927 0.224E-03 0.5923127537 0.0165830851 13828.9570
|
||
|
|
93 -154.3912546743 0.222E-03 0.5922460458 0.0165840590 13905.2681
|
||
|
|
96 -154.3913698342 0.227E-03 0.5930011779 0.0166021566 14045.5962
|
||
|
|
97 -154.3913426043 0.226E-03 0.5928136232 0.0165980363 14221.7988
|
||
|
|
103 -154.3913614961 0.215E-03 0.5928189942 0.0166043311 14457.9570
|
||
|
|
104 -154.3913985056 0.216E-03 0.5930084221 0.0166118018 14571.1694
|
||
|
|
110 -154.3914878183 0.212E-03 0.5934430258 0.0166287435 14671.1476
|
||
|
|
112 -154.3915192146 0.211E-03 0.5936935835 0.0166322592 14707.5197
|
||
|
|
113 -154.3915250970 0.209E-03 0.5937745841 0.0166325462 14999.6968
|
||
|
|
115 -154.3915294754 0.207E-03 0.5937143681 0.0166358384 15024.3614
|
||
|
|
118 -154.3915658903 0.207E-03 0.5938826878 0.0166429966 15040.3847
|
||
|
|
119 -154.3915473871 0.206E-03 0.5937372356 0.0166401636 15232.8951
|
||
|
|
122 -154.3915451592 0.204E-03 0.5937527867 0.0166390254 15421.3994
|
||
|
|
123 -154.3915663151 0.205E-03 0.5938715483 0.0166431543 15511.9445
|
||
|
|
124 -154.3915569751 0.204E-03 0.5938116088 0.0166417290 15639.3914
|
||
|
|
125 -154.3915543226 0.202E-03 0.5937923281 0.0166413243 15658.8273
|
||
|
|
126 -154.3915701083 0.201E-03 0.5938579544 0.0166443548 15800.5248
|
||
|
|
127 -154.3915616040 0.200E-03 0.5937757214 0.0166435124 15984.3422
|
||
|
|
129 -154.3915477451 0.197E-03 0.5937049960 0.0166413986 16229.4567
|
||
|
|
137 -154.3916078805 0.192E-03 0.5941008229 0.0166501670 16318.9361
|
||
|
|
138 -154.3915915445 0.191E-03 0.5940201134 0.0166469160 16457.2963
|
||
|
|
141 -154.3915825980 0.188E-03 0.5940137234 0.0166445500 16462.9791
|
||
|
|
142 -154.3915667295 0.187E-03 0.5939119876 0.0166418551 16653.6115
|
||
|
|
145 -154.3916256908 0.190E-03 0.5942090573 0.0166541646 16917.0495
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.775455 GB ] [ VIRT MEM : 56.654453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 89068.528522 s ] [ CPU TIME: 6033630.695744 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4400227
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.775455 GB ] [ VIRT MEM : 56.654453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 89068.537842 s ] [ CPU TIME: 6033630.704988 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4400227
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4834450
|
||
|
|
* Number of fragmented tasks 12991
|
||
|
|
* Number of threads for PT2 58
|
||
|
|
* Memory (Gb) 118.2380363802984
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2805946876 0.240E-02 0.6018538263 0.0167333458 5347.1412
|
||
|
|
4 -154.2803725264 0.166E-02 0.6020819191 0.0166495347 6309.7157
|
||
|
|
5 -154.2789381069 0.200E-02 0.5928112633 0.0164144631 6683.4232
|
||
|
|
6 -154.2792005874 0.162E-02 0.5950985178 0.0164516607 7407.9958
|
||
|
|
7 -154.2785277751 0.153E-02 0.5915346925 0.0163228605 7811.9958
|
||
|
|
8 -154.2778386841 0.151E-02 0.5869000341 0.0162193854 7969.7961
|
||
|
|
9 -154.2779695896 0.135E-02 0.5875755903 0.0162445430 9040.2731
|
||
|
|
11 -154.2774407223 0.114E-02 0.5846345409 0.0161409193 9173.5494
|
||
|
|
12 -154.2773072095 0.104E-02 0.5835624442 0.0161264434 10077.2569
|
||
|
|
14 -154.2768735832 0.105E-02 0.5806379596 0.0160598703 12135.7779
|
||
|
|
20 -154.2766318912 0.761E-03 0.5782239601 0.0160472859 13087.7658
|
||
|
|
27 -154.2762333674 0.638E-03 0.5761403267 0.0159748617 15213.4101
|
||
|
|
29 -154.2762166408 0.596E-03 0.5759218904 0.0159731004 15452.0068
|
||
|
|
32 -154.2761821321 0.536E-03 0.5757205263 0.0159661115 16431.1789
|
||
|
|
35 -154.2761792725 0.491E-03 0.5758280004 0.0159647049 16781.9175
|
||
|
|
39 -154.2764670136 0.483E-03 0.5774024472 0.0160184648 16820.2046
|
||
|
|
40 -154.2764189251 0.474E-03 0.5771649631 0.0160094502 16863.8276
|
||
|
|
41 -154.2763887451 0.457E-03 0.5769952777 0.0160033913 17301.4525
|
||
|
|
42 -154.2763829815 0.446E-03 0.5768730177 0.0160041732 17703.7142
|
||
|
|
43 -154.2764433633 0.440E-03 0.5772324065 0.0160150235 18096.3212
|
||
|
|
44 -154.2765010213 0.433E-03 0.5775829469 0.0160255051 18551.8134
|
||
|
|
47 -154.2766960209 0.467E-03 0.5788730518 0.0160551927 19187.1142
|
||
|
|
49 -154.2767164547 0.459E-03 0.5789859577 0.0160582527 19473.1065
|
||
|
|
51 -154.2768073585 0.448E-03 0.5795467095 0.0160738578 19689.5970
|
||
|
|
56 -154.2768271464 0.427E-03 0.5798078754 0.0160718375 21150.1255
|
||
|
|
63 -154.2769140969 0.384E-03 0.5804397087 0.0160852451 21887.1605
|
||
|
|
68 -154.2767829117 0.368E-03 0.5798684407 0.0160568226 21934.7979
|
||
|
|
70 -154.2767442003 0.368E-03 0.5796720720 0.0160494852 21962.3252
|
||
|
|
71 -154.2767667514 0.364E-03 0.5797988675 0.0160528985 22271.9381
|
||
|
|
74 -154.2768396272 0.356E-03 0.5803837011 0.0160603505 23765.8584
|
||
|
|
79 -154.2767444939 0.339E-03 0.5799237785 0.0160415771 24183.9256
|
||
|
|
84 -154.2767098268 0.315E-03 0.5796218686 0.0160375982 24346.6153
|
||
|
|
85 -154.2766840163 0.313E-03 0.5794570937 0.0160327382 24500.4600
|
||
|
|
87 -154.2766363914 0.312E-03 0.5792319575 0.0160222987 24665.3891
|
||
|
|
93 -154.2765657183 0.296E-03 0.5788948548 0.0160066632 24837.6855
|
||
|
|
96 -154.2765513781 0.288E-03 0.5789745254 0.0159996453 25002.6189
|
||
|
|
97 -154.2765186149 0.287E-03 0.5787635411 0.0159947900 25314.0966
|
||
|
|
98 -154.2765295638 0.285E-03 0.5789112493 0.0159948285 25491.6565
|
||
|
|
101 -154.2765403695 0.277E-03 0.5789471703 0.0159974039 25861.5044
|
||
|
|
104 -154.2765589184 0.265E-03 0.5789658988 0.0160032678 27014.0453
|
||
|
|
113 -154.2765574562 0.254E-03 0.5787874372 0.0160063392 27392.2149
|
||
|
|
119 -154.2765850468 0.248E-03 0.5791204481 0.0160073931 27957.3936
|
||
|
|
122 -154.2766206308 0.244E-03 0.5793230017 0.0160133034 28022.3203
|
||
|
|
124 -154.2766250583 0.241E-03 0.5794177328 0.0160127108 28084.8328
|
||
|
|
125 -154.2766212355 0.239E-03 0.5793657562 0.0160127665 28432.9938
|
||
|
|
126 -154.2766130091 0.237E-03 0.5792779853 0.0160124407 28816.5003
|
||
|
|
129 -154.2766958829 0.230E-03 0.5798159565 0.0160255139 29198.7226
|
||
|
|
132 -154.2767197203 0.227E-03 0.5799409274 0.0160297493 29224.0334
|
||
|
|
134 -154.2766956316 0.223E-03 0.5797624726 0.0160263925 29238.2800
|
||
|
|
135 -154.2766896694 0.221E-03 0.5796826244 0.0160267462 29566.0372
|
||
|
|
136 -154.2766899312 0.220E-03 0.5796593744 0.0160272979 29918.5248
|
||
|
|
139 -154.2767596648 0.219E-03 0.5800087406 0.0160417333 30695.4626
|
||
|
|
145 -154.2768192056 0.213E-03 0.5804240084 0.0160504379 30774.1084
|
||
|
|
147 -154.2768529866 0.212E-03 0.5805797508 0.0160570722 30971.5371
|
||
|
|
148 -154.2768524694 0.210E-03 0.5805784719 0.0160566773 31081.1100
|
||
|
|
150 -154.2768359746 0.208E-03 0.5804731129 0.0160540655 31534.5759
|
||
|
|
153 -154.2768736171 0.205E-03 0.5807490245 0.0160590610 31542.9742
|
||
|
|
154 -154.2768720852 0.204E-03 0.5807945011 0.0160577491 31640.3127
|
||
|
|
155 -154.2768696507 0.203E-03 0.5807637231 0.0160575505 31718.9244
|
||
|
|
156 -154.2768547976 0.202E-03 0.5806867747 0.0160547337 32136.8822
|
||
|
|
158 -154.2768579276 0.198E-03 0.5806981273 0.0160551976 32218.3051
|
||
|
|
159 -154.2768627047 0.197E-03 0.5806797830 0.0160571517 32277.3561
|
||
|
|
160 -154.2768548058 0.196E-03 0.5806430634 0.0160554759 33077.6136
|
||
|
|
168 -154.2768451629 0.195E-03 0.5804768913 0.0160559191 33621.7442
|
||
|
|
171 -154.2768197485 0.195E-03 0.5803529862 0.0160512347 33880.5778
|
||
|
|
174 -154.2767674241 0.195E-03 0.5800153009 0.0160425818 33965.1595
|
||
|
|
176 -154.2767314850 0.196E-03 0.5798044757 0.0160365953 34116.9031
|
||
|
|
179 -154.2767313386 0.196E-03 0.5797929239 0.0160373512 34228.6439
|
||
|
|
181 -154.2767490112 0.195E-03 0.5799661644 0.0160387571 34372.9687
|
||
|
|
182 -154.2767534788 0.195E-03 0.5799817356 0.0160395669 34592.0350
|
||
|
|
186 -154.2767706613 0.193E-03 0.5801401089 0.0160417723 34890.2731
|
||
|
|
189 -154.2767448093 0.191E-03 0.5800674212 0.0160355385 34955.5189
|
||
|
|
190 -154.2767761432 0.192E-03 0.5802691592 0.0160408134 35230.1750
|
||
|
|
191 -154.2767522271 0.191E-03 0.5801227832 0.0160367441 35255.8223
|
||
|
|
192 -154.2767571103 0.190E-03 0.5802114077 0.0160362664 35325.0691
|
||
|
|
194 -154.2767548316 0.188E-03 0.5802382043 0.0160347321 35462.2749
|
||
|
|
195 -154.2767533545 0.187E-03 0.5801957313 0.0160353622 35528.6727
|
||
|
|
196 -154.2767542539 0.186E-03 0.5802236746 0.0160353342 36413.6754
|
||
|
|
207 -154.2768324873 0.184E-03 0.5807414445 0.0160474547 36842.2993
|
||
|
|
208 -154.2768310983 0.183E-03 0.5807354251 0.0160472052 36856.8407
|
||
|
|
214 -154.2768286106 0.179E-03 0.5807606026 0.0160462379 36884.0492
|
||
|
|
215 -154.2768441574 0.179E-03 0.5808213041 0.0160498253 36936.0063
|
||
|
|
216 -154.2768494935 0.178E-03 0.5808368612 0.0160512230 37060.4258
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 8563538
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.023947 0.9766132
|
||
|
|
# Total weight 1.023947 1.928164
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.777702 GB ] [ VIRT MEM : 56.306534 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126161.907959 s ] [ CPU TIME: 8177035.760884 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5912920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.777702 GB ] [ VIRT MEM : 56.306534 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126161.920415 s ] [ CPU TIME: 8177035.773256 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5912920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.097005 0.9115729
|
||
|
|
# Total weight 1.097005 1.799753
|
||
|
|
* Correlation ratio 0.8642278649639807
|
||
|
|
|
||
|
|
Summary at N_det = 6055336
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.29594585 -154.18379674
|
||
|
|
# Excit. (au) 0.00000000 0.11214911
|
||
|
|
# Excit. (eV) 0.00000000 3.05173400
|
||
|
|
# PT2 -0.09567604 0.00018831 -0.09305161 0.00017737
|
||
|
|
# rPT2 -0.09410878 0.00018523 -0.09158173 0.00017457
|
||
|
|
#
|
||
|
|
# E+PT2 -154.39162189 0.00018831 -154.27684835 0.00017737
|
||
|
|
# E+rPT2 -154.39005463 0.00018523 -154.27537847 0.00017457
|
||
|
|
# Excit. (au) 0.00000000 0.00026631 0.11477355 0.00025869
|
||
|
|
# Excit. (eV) 0.00000000 0.00724668 3.12314853 0.00703937
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 6055336
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 387788
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.354379301660894E-012
|
||
|
|
E = -154.295945852484
|
||
|
|
Variance = 0.594187104131730
|
||
|
|
PT norm = 0.129049407249607
|
||
|
|
PT2 = -9.567604142659536E-002
|
||
|
|
rPT2 = -9.410877742060152E-002
|
||
|
|
E+PT2 = -154.391621893911 +/- 1.883098874398568E-004
|
||
|
|
E+rPT2 = -154.390054629905 +/- 1.852251934646815E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.327894691190767E-012
|
||
|
|
E = -154.183796739373
|
||
|
|
Variance = 0.580877816258123
|
||
|
|
PT norm = 0.126688231398387
|
||
|
|
PT2 = -9.305160668888021E-002
|
||
|
|
rPT2 = -9.158172837626338E-002
|
||
|
|
E+PT2 = -154.276848346061 +/- 1.773723038734371E-004
|
||
|
|
E+rPT2 = -154.275378467749 +/- 1.745704639912505E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.112149113111570 3.05173399984986
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114773547849286 3.12314853445705
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.114676162155916 3.12049853372760
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -556.147964352014
|
||
|
|
Vee = 148.830011401199
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.183435461715
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385716366158
|
||
|
|
Ven = -555.313605491956
|
||
|
|
Vee = 148.225672315263
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.065564800705
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1044 -154.40184661
|
||
|
|
-0.1168 -154.40192054
|
||
|
|
-0.1361 -154.39746378
|
||
|
|
-0.1692 -154.39445192
|
||
|
|
-0.2219 -154.39295481
|
||
|
|
-0.2955 -154.39403140
|
||
|
|
-0.3902 -154.39633580
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1024 -154.28833250 0.11351411 3.08887752
|
||
|
|
-0.1169 -154.28330762 0.11861291 3.22762303
|
||
|
|
-0.1371 -154.28058284 0.11688095 3.18049383
|
||
|
|
-0.1700 -154.27744898 0.11700294 3.18381337
|
||
|
|
-0.2211 -154.27732626 0.11562856 3.14641455
|
||
|
|
-0.2922 -154.27875967 0.11527173 3.13670475
|
||
|
|
-0.3888 -154.28162191 0.11471389 3.12152523
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1069535
|
||
|
|
* Number of unique alpha determinants 1069535
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 58.051479 GB ] [ VIRT MEM : 65.484776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132432.386855 s ] [ CPU TIME: 8603504.173235 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 14618878
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 24.26853334903717
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2959458578 0.000000 0.265E-02 -154.1837967399 0.000000 0.205E-02
|
||
|
|
2 -154.3077857183 0.000000 0.404E-03 -154.1931045429 0.000000 0.231E-03
|
||
|
|
3 -154.3082078661 0.000000 0.534E-04 -154.1933874259 0.000000 0.407E-04
|
||
|
|
4 -154.3083171493 0.000000 0.857E-05 -154.1934491176 0.000000 0.292E-05
|
||
|
|
5 -154.3083498087 0.000000 0.308E-05 -154.1934596628 0.000000 0.586E-06
|
||
|
|
6 -154.3083617037 0.000000 0.138E-05 -154.1934614653 0.000000 0.141E-06
|
||
|
|
7 -154.3083650439 0.000000 0.340E-06 -154.1934619218 0.000000 0.391E-07
|
||
|
|
8 -154.3083658813 0.000000 0.110E-06 -154.1934620532 0.000000 0.131E-07
|
||
|
|
9 -154.3083661667 0.000000 0.307E-07 -154.1934620924 0.000000 0.518E-08
|
||
|
|
10 -154.3083662619 0.000000 0.658E-08 -154.1934621070 0.000000 0.194E-08
|
||
|
|
11 -154.3083662809 0.000000 0.152E-08 -154.1934621125 0.000000 0.658E-09
|
||
|
|
12 -154.3083662849 0.000000 0.327E-09 -154.1934621143 0.000000 0.238E-09
|
||
|
|
13 -154.3083662858 0.000000 0.676E-10 -154.1934621150 0.000000 0.765E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 73.667278 GB ] [ VIRT MEM : 81.755264 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213554.075674 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 57.547337 GB ] [ VIRT MEM : 64.981323 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213555.992268 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.3083662858283
|
||
|
|
* S^2 of state 1 0.7934453113845518E-11
|
||
|
|
* Energy of state 2 -154.1934621149632
|
||
|
|
* S^2 of state 2 0.5654404780044488E-10
|
||
|
|
* Saved determinants 14618878
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.097005 0.9115729
|
||
|
|
# Total weight 1.097005 1.785764
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.810421 GB ] [ VIRT MEM : 61.168518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213946.052519 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14281735
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 55.810421 GB ] [ VIRT MEM : 61.168518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213946.083735 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14281735
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.3083662858283
|
||
|
|
* PT2 Energy denominator -154.1934621149632
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 66.011051 GB ] [ VIRT MEM : 71.389729 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213964.710799 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4303625
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 66.011051 GB ] [ VIRT MEM : 71.389729 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 213964.719987 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4303625
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4597663
|
||
|
|
* Number of fragmented tasks 8346
|
||
|
|
* Number of threads for PT2 22
|
||
|
|
* Memory (Gb) 104.0538229933009
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.3923843924 0.208E-02 0.5352197858 0.0142023106 8939.8338
|
||
|
|
4 -154.3923423614 0.133E-02 0.5371247044 0.0141489865 10329.9493
|
||
|
|
5 -154.3937508520 0.182E-02 0.5459388135 0.0143687415 11254.8775
|
||
|
|
6 -154.3933655033 0.152E-02 0.5437885646 0.0142990768 12672.6985
|
||
|
|
7 -154.3934353452 0.127E-02 0.5447190170 0.0142962033 14181.4659
|
||
|
|
8 -154.3932392034 0.110E-02 0.5434906739 0.0142609793 15959.7607
|
||
|
|
9 -154.3931062379 0.966E-03 0.5432055995 0.0142322453 16768.3141
|
||
|
|
10 -154.3932019533 0.887E-03 0.5435380039 0.0142530972 16895.1384
|
||
|
|
11 -154.3933849721 0.837E-03 0.5435823752 0.0143068706 17211.0439
|
||
|
|
12 -154.3935236727 0.774E-03 0.5444435089 0.0143289570 18432.9169
|
||
|
|
13 -154.3934107554 0.727E-03 0.5438365775 0.0143060138 18464.3642
|
||
|
|
14 -154.3935061647 0.679E-03 0.5444076666 0.0143228906 19810.3610
|
||
|
|
15 -154.3934569937 0.633E-03 0.5441025798 0.0143139510 20383.0427
|
||
|
|
17 -154.3932826322 0.560E-03 0.5434826874 0.0142774934 20482.7804
|
||
|
|
18 -154.3932185028 0.539E-03 0.5431549216 0.0142663967 21525.2009
|
||
|
|
19 -154.3933439594 0.525E-03 0.5436389558 0.0142944243 22146.2405
|
||
|
|
20 -154.3931620884 0.535E-03 0.5425019711 0.0142652508 23553.1353
|
||
|
|
22 -154.3929913524 0.513E-03 0.5412118313 0.0142436911 24067.1267
|
||
|
|
23 -154.3931177346 0.523E-03 0.5422277407 0.0142606038 24338.4974
|
||
|
|
24 -154.3929590222 0.526E-03 0.5414558698 0.0142289688 25268.0762
|
||
|
|
26 -154.3928750709 0.486E-03 0.5408251584 0.0142192178 25386.6700
|
||
|
|
27 -154.3928437676 0.469E-03 0.5405474971 0.0142172274 26185.9767
|
||
|
|
28 -154.3927209497 0.468E-03 0.5397712107 0.0142000051 26995.5464
|
||
|
|
29 -154.3925125034 0.494E-03 0.5382955950 0.0141707841 27749.9499
|
||
|
|
30 -154.3926076642 0.487E-03 0.5390026957 0.0141847176 28585.8371
|
||
|
|
31 -154.3925493744 0.474E-03 0.5386048392 0.0141764868 28862.2718
|
||
|
|
32 -154.3925519889 0.459E-03 0.5387696956 0.0141723007 29977.4293
|
||
|
|
34 -154.3927730497 0.488E-03 0.5399381872 0.0142144780 30981.0949
|
||
|
|
35 -154.3929122522 0.481E-03 0.5407673205 0.0142388485 31211.2717
|
||
|
|
36 -154.3929291076 0.468E-03 0.5410637726 0.0142356782 31468.8580
|
||
|
|
37 -154.3928357567 0.463E-03 0.5405881427 0.0142172846 32095.3070
|
||
|
|
39 -154.3927035177 0.453E-03 0.5396191467 0.0141987639 32104.0199
|
||
|
|
40 -154.3927680439 0.446E-03 0.5398996633 0.0142130079 32699.2119
|
||
|
|
41 -154.3928199328 0.434E-03 0.5401285986 0.0142239211 33485.3773
|
||
|
|
42 -154.3928979010 0.431E-03 0.5405325995 0.0142393803 33811.5171
|
||
|
|
43 -154.3930282310 0.441E-03 0.5412358328 0.0142643016 34841.3819
|
||
|
|
44 -154.3929365180 0.439E-03 0.5408363064 0.0142448907 35249.1158
|
||
|
|
46 -154.3928176624 0.425E-03 0.5399846905 0.0142276098 35808.9790
|
||
|
|
48 -154.3928289260 0.416E-03 0.5400390708 0.0142296636 35813.6480
|
||
|
|
49 -154.3928131655 0.408E-03 0.5399435151 0.0142273288 36033.2306
|
||
|
|
50 -154.3926994146 0.415E-03 0.5392279336 0.0142085150 36647.2828
|
||
|
|
51 -154.3927258951 0.408E-03 0.5394774653 0.0142101360 36727.2602
|
||
|
|
52 -154.3926525330 0.409E-03 0.5390472806 0.0141962637 37282.5234
|
||
|
|
53 -154.3926998753 0.404E-03 0.5391393094 0.0142094891 37581.0504
|
||
|
|
54 -154.3927595736 0.401E-03 0.5394432784 0.0142204780 37794.4031
|
||
|
|
55 -154.3927785367 0.393E-03 0.5396505900 0.0142228805 38321.4016
|
||
|
|
58 -154.3928399816 0.383E-03 0.5400061791 0.0142337766 38964.2251
|
||
|
|
61 -154.3928901708 0.374E-03 0.5404424135 0.0142393547 38996.9939
|
||
|
|
62 -154.3928893362 0.371E-03 0.5403726014 0.0142404508 39320.2202
|
||
|
|
63 -154.3929086925 0.366E-03 0.5405753603 0.0142414575 40048.0047
|
||
|
|
68 -154.3928949337 0.344E-03 0.5406321997 0.0142362386 40559.1684
|
||
|
|
69 -154.3929479686 0.343E-03 0.5410258127 0.0142438481 40955.1531
|
||
|
|
71 -154.3929497046 0.336E-03 0.5409081537 0.0142477528 41186.5154
|
||
|
|
73 -154.3930007981 0.330E-03 0.5412294720 0.0142561564 41408.5089
|
||
|
|
74 -154.3930473765 0.329E-03 0.5415137937 0.0142643203 41767.2037
|
||
|
|
75 -154.3930195074 0.326E-03 0.5413142884 0.0142598268 42079.8217
|
||
|
|
76 -154.3929716521 0.323E-03 0.5410222468 0.0142525018 42084.6002
|
||
|
|
77 -154.3929455978 0.320E-03 0.5408650270 0.0142478187 42625.0478
|
||
|
|
78 -154.3929432148 0.316E-03 0.5409378343 0.0142458918 43106.1106
|
||
|
|
80 -154.3929279756 0.312E-03 0.5408987734 0.0142420220 43568.9358
|
||
|
|
82 -154.3928826981 0.305E-03 0.5407766854 0.0142315053 43796.9728
|
||
|
|
83 -154.3929260574 0.305E-03 0.5409938339 0.0142394464 44029.5709
|
||
|
|
84 -154.3929067569 0.302E-03 0.5409177501 0.0142351473 44231.1962
|
||
|
|
85 -154.3929175265 0.298E-03 0.5410507278 0.0142360804 44482.2967
|
||
|
|
86 -154.3929816368 0.302E-03 0.5414095616 0.0142483839 45147.6073
|
||
|
|
87 -154.3929477562 0.300E-03 0.5412593699 0.0142412604 45484.9295
|
||
|
|
91 -154.3928369335 0.293E-03 0.5406383175 0.0142210424 45981.9671
|
||
|
|
92 -154.3928126831 0.291E-03 0.5405261016 0.0142160261 46428.0905
|
||
|
|
93 -154.3928602067 0.292E-03 0.5408784049 0.0142227677 46474.0175
|
||
|
|
95 -154.3928749667 0.283E-03 0.5410893016 0.0142232359 46483.1939
|
||
|
|
96 -154.3928725377 0.280E-03 0.5409879385 0.0142250981 46832.7732
|
||
|
|
97 -154.3928785091 0.277E-03 0.5409726304 0.0142275811 47340.6048
|
||
|
|
98 -154.3928897618 0.274E-03 0.5410728518 0.0142285770 47384.2105
|
||
|
|
100 -154.3929010721 0.270E-03 0.5411156076 0.0142306830 47534.2496
|
||
|
|
103 -154.3929510625 0.268E-03 0.5414887035 0.0142373697 48177.3991
|
||
|
|
104 -154.3929507620 0.265E-03 0.5415392591 0.0142365050 48466.4701
|
||
|
|
105 -154.3929427721 0.263E-03 0.5414594579 0.0142360032 48798.3480
|
||
|
|
108 -154.3928756433 0.262E-03 0.5410301136 0.0142250646 48944.8465
|
||
|
|
110 -154.3928744708 0.257E-03 0.5410029292 0.0142256052 49567.9722
|
||
|
|
113 -154.3928485960 0.258E-03 0.5409177606 0.0142195777 49833.4133
|
||
|
|
114 -154.3928937783 0.259E-03 0.5410795683 0.0142299552 50597.1353
|
||
|
|
118 -154.3928895267 0.252E-03 0.5410929410 0.0142285431 50635.6524
|
||
|
|
120 -154.3929097896 0.250E-03 0.5413315747 0.0142290287 50893.1309
|
||
|
|
121 -154.3928742019 0.250E-03 0.5411254276 0.0142228483 50961.7460
|
||
|
|
122 -154.3928624205 0.249E-03 0.5410315332 0.0142213733 51129.6190
|
||
|
|
123 -154.3928625592 0.247E-03 0.5410327124 0.0142213901 51453.4052
|
||
|
|
124 -154.3928305914 0.247E-03 0.5408755543 0.0142149658 51959.5924
|
||
|
|
125 -154.3928143929 0.245E-03 0.5407645141 0.0142123498 52145.4388
|
||
|
|
126 -154.3928069863 0.244E-03 0.5406523866 0.0142130444 52657.9729
|
||
|
|
128 -154.3927766606 0.241E-03 0.5405050570 0.0142069259 52880.5117
|
||
|
|
131 -154.3927829523 0.238E-03 0.5405725464 0.0142078920 53223.5733
|
||
|
|
133 -154.3927920678 0.235E-03 0.5405725970 0.0142111044 53249.0920
|
||
|
|
134 -154.3927590317 0.235E-03 0.5404002939 0.0142046781 53705.3655
|
||
|
|
135 -154.3927465945 0.234E-03 0.5403384748 0.0142020620 53740.8697
|
||
|
|
136 -154.3927358941 0.232E-03 0.5403062707 0.0141996829 53767.1040
|
||
|
|
137 -154.3927865201 0.236E-03 0.5406090780 0.0142081475 54238.3024
|
||
|
|
138 -154.3928210687 0.237E-03 0.5408018492 0.0142143145 54407.1092
|
||
|
|
139 -154.3928029285 0.236E-03 0.5406930456 0.0142110654 54546.8305
|
||
|
|
141 -154.3928126601 0.229E-03 0.5406780419 0.0142149551 54835.7420
|
||
|
|
142 -154.3928031602 0.228E-03 0.5406300807 0.0142128499 55049.0102
|
||
|
|
143 -154.3927875345 0.227E-03 0.5405387890 0.0142098221 55279.8068
|
||
|
|
144 -154.3927805520 0.225E-03 0.5405075088 0.0142081901 55430.5333
|
||
|
|
146 -154.3927630867 0.223E-03 0.5403929387 0.0142053926 55570.5911
|
||
|
|
147 -154.3927515409 0.222E-03 0.5403689208 0.0142022753 55847.5392
|
||
|
|
148 -154.3927472431 0.222E-03 0.5404651916 0.0141982926 56066.2379
|
||
|
|
149 -154.3927400909 0.221E-03 0.5403687491 0.0141985637 56581.1710
|
||
|
|
152 -154.3927762712 0.220E-03 0.5405302199 0.0142059008 57042.1386
|
||
|
|
153 -154.3927740575 0.218E-03 0.5404906041 0.0142061255 57175.7624
|
||
|
|
154 -154.3927903135 0.218E-03 0.5406101971 0.0142083703 57594.6942
|
||
|
|
155 -154.3928277524 0.217E-03 0.5408752345 0.0142136099 57766.8572
|
||
|
|
156 -154.3928066277 0.216E-03 0.5407422037 0.0142098589 57808.2917
|
||
|
|
157 -154.3928214252 0.215E-03 0.5408551145 0.0142118338 58128.8610
|
||
|
|
158 -154.3927985374 0.215E-03 0.5406661427 0.0142088561 58177.9916
|
||
|
|
159 -154.3927940820 0.214E-03 0.5406614544 0.0142073182 58369.7614
|
||
|
|
160 -154.3927791661 0.213E-03 0.5405546698 0.0142051059 58546.4291
|
||
|
|
162 -154.3927624230 0.211E-03 0.5403306864 0.0142049267 58708.8858
|
||
|
|
163 -154.3927662174 0.210E-03 0.5403537202 0.0142053187 58758.5869
|
||
|
|
164 -154.3927671504 0.208E-03 0.5403602619 0.0142055750 58832.9386
|
||
|
|
165 -154.3927637006 0.207E-03 0.5403709477 0.0142043420 59652.2246
|
||
|
|
169 -154.3926998134 0.205E-03 0.5400202685 0.0141929948 60239.3774
|
||
|
|
171 -154.3927002725 0.203E-03 0.5400971254 0.0141919154 60267.6002
|
||
|
|
172 -154.3926808147 0.201E-03 0.5399823934 0.0141883607 60913.3334
|
||
|
|
174 -154.3926627435 0.200E-03 0.5398609373 0.0141858165 60981.9502
|
||
|
|
176 -154.3926899658 0.201E-03 0.5400281262 0.0141905026 61214.0108
|
||
|
|
177 -154.3926814847 0.200E-03 0.5399995290 0.0141885343 61523.5268
|
||
|
|
179 -154.3926696333 0.198E-03 0.5399309376 0.0141862946 61526.2482
|
||
|
|
181 -154.3927227303 0.198E-03 0.5402640724 0.0141951203 62116.9333
|
||
|
|
182 -154.3927021931 0.198E-03 0.5401330456 0.0141916515 62277.3813
|
||
|
|
185 -154.3926861607 0.197E-03 0.5400584915 0.0141881388 62308.4643
|
||
|
|
186 -154.3926760087 0.196E-03 0.5400104971 0.0141860288 62585.9228
|
||
|
|
188 -154.3926804182 0.195E-03 0.5400332269 0.0141867023 62835.4753
|
||
|
|
189 -154.3926742070 0.194E-03 0.5399636914 0.0141864301 63015.3774
|
||
|
|
190 -154.3926805436 0.193E-03 0.5400163093 0.0141871907 63813.0523
|
||
|
|
194 -154.3926768288 0.192E-03 0.5399722823 0.0141874131 63822.4781
|
||
|
|
195 -154.3926777397 0.191E-03 0.5400086138 0.0141869065 63978.1857
|
||
|
|
197 -154.3926861712 0.189E-03 0.5400505359 0.0141885764 64292.3410
|
||
|
|
198 -154.3926854588 0.188E-03 0.5400276236 0.0141888688 64733.3117
|
||
|
|
201 -154.3926978928 0.187E-03 0.5400821482 0.0141918088 64788.0290
|
||
|
|
203 -154.3926945511 0.186E-03 0.5400474952 0.0141914129 64959.1369
|
||
|
|
205 -154.3926681670 0.185E-03 0.5398569771 0.0141873835 65039.0247
|
||
|
|
206 -154.3926623959 0.185E-03 0.5398502305 0.0141857845 65098.4465
|
||
|
|
207 -154.3926596311 0.184E-03 0.5398660990 0.0141848567 65583.7447
|
||
|
|
208 -154.3926511069 0.183E-03 0.5398380151 0.0141828093 65615.7670
|
||
|
|
212 -154.3926550437 0.180E-03 0.5398657980 0.0141829922 65661.2379
|
||
|
|
213 -154.3926647649 0.180E-03 0.5399399854 0.0141843379 65840.4108
|
||
|
|
214 -154.3926712410 0.179E-03 0.5399675809 0.0141856910 66058.0400
|
||
|
|
215 -154.3926676435 0.178E-03 0.5399556355 0.0141848765 66392.4297
|
||
|
|
216 -154.3926738369 0.177E-03 0.5399933638 0.0141859062 66626.3335
|
||
|
|
218 -154.3926631292 0.176E-03 0.5398996355 0.0141844575 66720.0446
|
||
|
|
220 -154.3927071613 0.178E-03 0.5401339744 0.0141928665 66901.6762
|
||
|
|
221 -154.3927420797 0.180E-03 0.5403941270 0.0141976523 66994.4457
|
||
|
|
222 -154.3927394776 0.179E-03 0.5403658116 0.0141973897 67138.4306
|
||
|
|
223 -154.3927641606 0.180E-03 0.5405281471 0.0142012453 67321.7803
|
||
|
|
224 -154.3927756254 0.180E-03 0.5405862969 0.0142033872 67588.7699
|
||
|
|
226 -154.3927705086 0.178E-03 0.5405260121 0.0142030173 67607.5788
|
||
|
|
227 -154.3927736656 0.178E-03 0.5405177647 0.0142041805 67674.7379
|
||
|
|
228 -154.3927807072 0.177E-03 0.5405893267 0.0142045651 68091.4521
|
||
|
|
229 -154.3927632403 0.178E-03 0.5404514876 0.0142021990 68172.5048
|
||
|
|
230 -154.3927674130 0.177E-03 0.5404881059 0.0142026410 68272.3963
|
||
|
|
231 -154.3927675795 0.176E-03 0.5404700930 0.0142032471 68610.1230
|
||
|
|
234 -154.3927608293 0.174E-03 0.5404690883 0.0142010021 68812.2659
|
||
|
|
236 -154.3927632911 0.172E-03 0.5404537050 0.0142021310 68932.6186
|
||
|
|
237 -154.3927784198 0.172E-03 0.5405355478 0.0142050560 68970.3842
|
||
|
|
239 -154.3927750608 0.171E-03 0.5405287892 0.0142040668 69015.5656
|
||
|
|
240 -154.3927606818 0.171E-03 0.5404737931 0.0142009979 69075.5465
|
||
|
|
241 -154.3927579634 0.170E-03 0.5404718994 0.0142002431 69548.4323
|
||
|
|
244 -154.3927397173 0.171E-03 0.5403813363 0.0141963269 69856.2813
|
||
|
|
247 -154.3927665775 0.170E-03 0.5405704491 0.0142003773 70096.6182
|
||
|
|
250 -154.3927587701 0.169E-03 0.5405153177 0.0141991653 70235.0553
|
||
|
|
251 -154.3927423068 0.170E-03 0.5404063729 0.0141965106 70417.5981
|
||
|
|
252 -154.3927342461 0.169E-03 0.5403677528 0.0141948993 70520.4381
|
||
|
|
253 -154.3927302670 0.168E-03 0.5403683073 0.0141938245 70827.0181
|
||
|
|
254 -154.3927233236 0.168E-03 0.5403239217 0.0141926324 70837.1908
|
||
|
|
257 -154.3927698161 0.165E-03 0.5406584022 0.0141995607 71032.4698
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.768059 GB ] [ VIRT MEM : 72.887711 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 285034.144406 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10005030
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 64.768059 GB ] [ VIRT MEM : 72.887711 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 285034.166639 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10005030
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 10454754
|
||
|
|
* Number of fragmented tasks 13548
|
||
|
|
* Number of threads for PT2 21
|
||
|
|
* Memory (Gb) 99.92369167543947
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|