4285 lines
214 KiB
Plaintext
4285 lines
214 KiB
Plaintext
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Date: 12/03/2021 19:03:54
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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_D4h_CASPT2
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Task server running : tcp://172.28.1.62:41279
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* mo_num 276
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.147620 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004769 s ] [ CPU TIME: 0.369931 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 : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.030270 s ] [ CPU TIME: 1.870541 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039769 s ] [ CPU TIME: 2.429648 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067616 s ] [ CPU TIME: 4.047482 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070927 s ] [ CPU TIME: 4.246054 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078486 s ] [ CPU TIME: 4.598286 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084899 s ] [ CPU TIME: 4.904448 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088959 s ] [ CPU TIME: 5.174761 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089901 s ] [ CPU TIME: 5.241067 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.255262 s ] [ CPU TIME: 15.561202 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.276093 s ] [ CPU TIME: 16.993544 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036686 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.285013 s ] [ CPU TIME: 17.606609 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036690 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.287670 s ] [ CPU TIME: 17.788565 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 1.024832 0.000000 0.000000
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C 6.000000 0.000000 -1.024832 0.000000
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C 6.000000 -1.024832 0.000000 0.000000
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C 6.000000 0.000000 1.024832 0.000000
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H 1.000000 2.100528 0.000000 0.000000
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H 1.000000 0.000000 -2.100528 0.000000
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H 1.000000 -2.100528 0.000000 0.000000
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H 1.000000 0.000000 2.100528 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 : 7398.28274536133 MB
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Number of AO integrals : 625408134
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cpu time : 7906.55407900000 s
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wall time : 125.429195165634 s ( x 63.0359946785841 )
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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 : 6.374065 GB ] [ VIRT MEM : 12.847820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 125.722597 s ] [ CPU TIME: 7916.006483 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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19.06250 % in 62.0349509716034 s 9583.89732742310 MB
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34.06250 % in 127.188840150833 s 11351.7445220947 MB
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56.56250 % in 202.754263162613 s 11031.7433204651 MB
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86.87500 % in 264.808933019638 s 10889.4142570496 MB
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Molecular integrals provided:
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Size of MO map 10744.4060173035 MB
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Number of MO integrals: 551397204
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cpu time : 18780.7844720000 s
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wall time : 286.367980957031 s ( x 65.5826968128047 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.899929 s ] [ CPU TIME: 26693.398453 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.901497 s ] [ CPU TIME: 26693.501355 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.953253 s ] [ CPU TIME: 26696.907387 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 411.953907 s ] [ CPU TIME: 26696.950881 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 21.115833 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.032348 s ] [ CPU TIME: 26702.170228 s ] <<<<< ..
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.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.558408 s ] [ CPU TIME: 26712.460372 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.559016 s ] [ CPU TIME: 26712.503973 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.631317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.559932 s ] [ CPU TIME: 26712.568473 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.566702 s ] [ CPU TIME: 26713.021716 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.567357 s ] [ CPU TIME: 26713.068774 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.581188 s ] [ CPU TIME: 26714.047197 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 412.581846 s ] [ CPU TIME: 26714.095985 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.560624 s ] [ CPU TIME: 26797.330819 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.574829 s ] [ CPU TIME: 26797.331586 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.623619 s ] [ CPU TIME: 26799.745340 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.624310 s ] [ CPU TIME: 26799.794244 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.668066 s ] [ CPU TIME: 26802.891096 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.727904 s ] [ CPU TIME: 26807.128731 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.851086 s ] [ CPU TIME: 26815.328972 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.851766 s ] [ CPU TIME: 26815.377392 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.852382 s ] [ CPU TIME: 26815.420795 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.858211 s ] [ CPU TIME: 26815.827490 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.858489 s ] [ CPU TIME: 26815.848356 s ] <<<<< ..
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* Nuclear repulsion energy 98.86834616073720
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.859144 s ] [ CPU TIME: 26815.894440 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.870242 s ] [ CPU TIME: 26816.676851 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.870867 s ] [ CPU TIME: 26816.722126 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.871914 s ] [ CPU TIME: 26816.780831 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.873211 s ] [ CPU TIME: 26816.871273 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.875946 s ] [ CPU TIME: 26817.063196 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.376926 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 429.876503 s ] [ CPU TIME: 26817.102793 s ] <<<<< ..
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* Energy of state 1 -153.6347661403127
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.150414 s ] [ CPU TIME: 26835.976142 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.151047 s ] [ CPU TIME: 26836.022151 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.151789 s ] [ CPU TIME: 26836.075023 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.152082 s ] [ CPU TIME: 26836.096262 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
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||
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.. >>>>> [ WALL TIME: 430.152349 s ] [ CPU TIME: 26836.115142 s ] <<<<< ..
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* Number of selectors 1
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* Number of comb teeth 1
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* Number of core MOs 4
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -153.6347661403127
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* Estimated memory/thread (Gb) 0.2831220626831055E-06
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* Number of virtual MOs 0
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* Number of active MOs 272
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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||
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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||
|
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 : 23.379295 GB ] [ VIRT MEM : 30.002132 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 430.203353 s ] [ CPU TIME: 26839.149290 s ] <<<<< ..
|
||
|
|
||
|
n_d = 4
|
||
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.381104 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.117659 s ] [ CPU TIME: 26869.396950 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.381195 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.125518 s ] [ CPU TIME: 26869.961282 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Saved determinants 9
|
||
|
* Number of unique beta determinants 7
|
||
|
* Number of unique alpha determinants 7
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.189829 s ] [ CPU TIME: 26874.490649 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio -0.5592591051790760E-02
|
||
|
|
||
|
Summary at N_det = 9
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.63476614
|
||
|
# PT2 -0.88989081 0.00000000
|
||
|
# rPT2 -0.61816285 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.52465695 0.00000000
|
||
|
# E+rPT2 -154.25292899 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 9
|
||
|
N_states = 1
|
||
|
N_sop = 4
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -153.634766140313
|
||
|
Variance = 2.44470182475135
|
||
|
PT norm = 0.663003337086094
|
||
|
PT2 = -0.889890805438423
|
||
|
rPT2 = -0.618162846015496
|
||
|
E+PT2 = -154.524656945751 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.252928986328 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.191505 s ] [ CPU TIME: 26874.609703 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 = 98.8683461607372
|
||
|
Ven = -555.446546978591
|
||
|
Vee = 149.400960933003
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.542473744538
|
||
|
|
||
|
|
||
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.287621 s ] [ CPU TIME: 26881.419136 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.290325 s ] [ CPU TIME: 26881.604020 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.293162 s ] [ CPU TIME: 26881.795659 s ] <<<<< ..
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.460903 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.329423 s ] [ CPU TIME: 26884.307174 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.6707339541929
|
||
|
* S^2 of state 1 -0.5483280197268909E-18
|
||
|
* Saved determinants 9
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 7
|
||
|
* Number of unique alpha determinants 7
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.389626 s ] [ CPU TIME: 26888.541956 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.389911 s ] [ CPU TIME: 26888.563012 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.6707339541929
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.400081 s ] [ CPU TIME: 26889.282685 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 448.400390 s ] [ CPU TIME: 26889.304739 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 9
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4111497636884451E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4139966371 0.712E-01 2.3696315682 0.2951634569 6.1396
|
||
|
8 -154.4754335301 0.00 2.3766841529 0.3460600452 6.1398
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 9
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.574004 s ] [ CPU TIME: 26957.132445 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.574306 s ] [ CPU TIME: 26957.154080 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.5160623719091116E-01
|
||
|
|
||
|
Summary at N_det = 9
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.67073395
|
||
|
# PT2 -0.80469958 0.00000000
|
||
|
# rPT2 -0.59781848 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.47543353 0.00000000
|
||
|
# E+rPT2 -154.26855244 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 9
|
||
|
N_states = 1
|
||
|
N_sop = 4
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -5.483280197268909E-019
|
||
|
E = -153.670733954193
|
||
|
Variance = 2.37668415291377
|
||
|
PT norm = 0.588268684518705
|
||
|
PT2 = -0.804699575885265
|
||
|
rPT2 = -0.597818484222559
|
||
|
E+PT2 = -154.475433530078 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.268552438415 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.533023274815
|
||
|
Vee = 149.386569067471
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.607374092415
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6182 -154.72764713
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478622 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.625744 s ] [ CPU TIME: 26960.687201 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.6866881815183
|
||
|
* S^2 of state 1 -0.4988691577759229E-18
|
||
|
* Saved determinants 19
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 14
|
||
|
* Number of unique alpha determinants 14
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.681647 s ] [ CPU TIME: 26964.551933 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.681931 s ] [ CPU TIME: 26964.572287 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.6866881815183
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.686930 s ] [ CPU TIME: 26964.923447 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 454.687264 s ] [ CPU TIME: 26964.947341 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 19
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4135292071849108E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4008206936 0.672E-01 2.3263899260 0.2740478939 6.4572
|
||
|
18 -154.4604630729 0.00 2.3390935578 0.3208716875 6.4575
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 19
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.224433 s ] [ CPU TIME: 27096.706005 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.224692 s ] [ CPU TIME: 27096.725525 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7643839003773320E-01
|
||
|
|
||
|
Summary at N_det = 19
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.68668818
|
||
|
# PT2 -0.77377489 0.00000000
|
||
|
# rPT2 -0.58580625 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.46046307 0.00000000
|
||
|
# E+rPT2 -154.27249443 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 19
|
||
|
N_states = 1
|
||
|
N_sop = 9
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -4.988691577759229E-019
|
||
|
E = -153.686688181518
|
||
|
Variance = 2.33909355778951
|
||
|
PT norm = 0.566455371140210
|
||
|
PT2 = -0.773774891361335
|
||
|
rPT2 = -0.585806251044417
|
||
|
E+PT2 = -154.460463072880 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.272494432563 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.540303445251
|
||
|
Vee = 149.361515983642
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.623753119354
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5978 -154.46473552
|
||
|
-0.6182 -154.63818356
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.480537 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.374657 s ] [ CPU TIME: 27107.137264 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.7028529537860
|
||
|
* S^2 of state 1 0.1919945056942792E-18
|
||
|
* Saved determinants 40
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 26
|
||
|
* Number of unique alpha determinants 26
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.440993 s ] [ CPU TIME: 27111.667635 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.441292 s ] [ CPU TIME: 27111.688688 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.7028529537860
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.445788 s ] [ CPU TIME: 27112.002366 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 461.446063 s ] [ CPU TIME: 27112.022089 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 40
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4185260385274887E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3574917399 0.987E-01 2.2357330377 0.2394219515 7.3235
|
||
|
30 -154.4257114274 0.103E-01 2.2855093256 0.2836382345 11.2303
|
||
|
39 -154.4453186880 0.00 2.2979158882 0.2977785776 11.5489
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 40
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.034315 s ] [ CPU TIME: 27363.793792 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.034586 s ] [ CPU TIME: 27363.812697 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1015288606166152
|
||
|
|
||
|
Summary at N_det = 40
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.70285295
|
||
|
# PT2 -0.74246573 0.00000000
|
||
|
# rPT2 -0.57210509 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.44531869 0.00000000
|
||
|
# E+rPT2 -154.27495805 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 40
|
||
|
N_states = 1
|
||
|
N_sop = 15
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.919945056942792E-019
|
||
|
E = -153.702852953786
|
||
|
Variance = 2.29791588821921
|
||
|
PT norm = 0.545690917639094
|
||
|
PT2 = -0.742465734184963
|
||
|
rPT2 = -0.572105093275283
|
||
|
E+PT2 = -154.445318687971 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.274958047061 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.547159434103
|
||
|
Vee = 149.335055717151
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.640904602430
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5858 -154.37782865
|
||
|
-0.5978 -154.41684991
|
||
|
-0.6182 -154.55406915
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.483017 GB ] [ VIRT MEM : 30.122517 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.093112 s ] [ CPU TIME: 27367.616855 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.7294464052824
|
||
|
* S^2 of state 1 -0.6872217008270306E-18
|
||
|
* Saved determinants 84
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 44
|
||
|
* Number of unique alpha determinants 44
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.169107 s ] [ CPU TIME: 27372.633916 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 84
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.169376 s ] [ CPU TIME: 27372.652693 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 84
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.7294464052824
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.175332 s ] [ CPU TIME: 27373.056562 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 84
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 473.175617 s ] [ CPU TIME: 27373.076601 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 84
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 84
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4289955899119377E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3500012629 0.776E-01 2.1578859851 0.2166229307 12.4766
|
||
|
70 -154.4077734821 0.648E-02 2.2199387997 0.2518573526 14.9328
|
||
|
80 -154.4219805064 0.00 2.2324562229 0.2611576821 15.2071
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 84
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.448040 s ] [ CPU TIME: 28162.690955 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 84
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.448355 s ] [ CPU TIME: 28162.712050 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 84
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1424842443021830
|
||
|
|
||
|
Summary at N_det = 84
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.72944641
|
||
|
# PT2 -0.69253410 0.00000000
|
||
|
# rPT2 -0.54912570 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.42198051 0.00000000
|
||
|
# E+rPT2 -154.27857211 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 84
|
||
|
N_states = 1
|
||
|
N_sop = 24
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -6.872217008270306E-019
|
||
|
E = -153.729446405282
|
||
|
Variance = 2.23245622292521
|
||
|
PT norm = 0.511035891237703
|
||
|
PT2 = -0.692534101165992
|
||
|
rPT2 = -0.549125704879857
|
||
|
E+PT2 = -154.421980506448 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.278572110162 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.567377611796
|
||
|
Vee = 149.300284051332
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.669300994445
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5721 -154.36493537
|
||
|
-0.5858 -154.36912694
|
||
|
-0.5978 -154.38802283
|
||
|
-0.6182 -154.47499235
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492863 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.517775 s ] [ CPU TIME: 28167.323589 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.7654907517372
|
||
|
* S^2 of state 1 -0.7485899740603968E-19
|
||
|
* Saved determinants 173
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 86
|
||
|
* Number of unique alpha determinants 86
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.579650 s ] [ CPU TIME: 28171.476420 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 173
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.579928 s ] [ CPU TIME: 28171.497138 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 173
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.7654907517372
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.585398 s ] [ CPU TIME: 28171.889255 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 173
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 488.585672 s ] [ CPU TIME: 28171.909432 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 173
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 173
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4501726370304823E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2959382228 0.108 1.9727663568 0.1728307541 18.5913
|
||
|
76 -154.3890672519 0.799E-02 2.1431329993 0.2174508876 20.0670
|
||
|
126 -154.3931291348 0.620E-02 2.1324524208 0.2206638375 21.1717
|
||
|
139 -154.3927827480 0.562E-02 2.1274725907 0.2208562226 25.0562
|
||
|
161 -154.3947059164 0.549E-02 2.1328205854 0.2219200597 26.1962
|
||
|
167 -154.3992425031 0.00 2.1408948207 0.2239641532 26.3522
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 173
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 514.969208 s ] [ CPU TIME: 29795.176037 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 173
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 514.969496 s ] [ CPU TIME: 29795.195775 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 173
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1973214258885903
|
||
|
|
||
|
Summary at N_det = 173
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.76549075
|
||
|
# PT2 -0.63375175 0.00000000
|
||
|
# rPT2 -0.51778620 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.39924250 0.00000000
|
||
|
# E+rPT2 -154.28327695 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 173
|
||
|
N_states = 1
|
||
|
N_sop = 53
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -7.485899740603968E-020
|
||
|
E = -153.765490751737
|
||
|
Variance = 2.14089482067972
|
||
|
PT norm = 0.473248511080985
|
||
|
PT2 = -0.633751751337884
|
||
|
rPT2 = -0.517786202855750
|
||
|
E+PT2 = -154.399242503075 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.283276954593 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.563249199055
|
||
|
Vee = 149.235611867049
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.693800419531
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5491 -154.36100964
|
||
|
-0.5721 -154.36251016
|
||
|
-0.5858 -154.36491363
|
||
|
-0.5978 -154.37479548
|
||
|
-0.6182 -154.42520690
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.560658 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 515.126966 s ] [ CPU TIME: 29805.630923 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8042922891386
|
||
|
* S^2 of state 1 0.4503106856154618E-18
|
||
|
* Saved determinants 349
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 146
|
||
|
* Number of unique alpha determinants 146
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 515.201192 s ] [ CPU TIME: 29810.365051 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 348
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 515.201481 s ] [ CPU TIME: 29810.387492 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 348
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.8042922891386
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 515.206548 s ] [ CPU TIME: 29810.745548 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 348
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 515.206821 s ] [ CPU TIME: 29810.765704 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 348
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 348
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4920505717396736E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2980325912 0.745E-01 1.9500770500 0.1501616269 28.3976
|
||
|
140 -154.3660144523 0.576E-02 1.9985901630 0.1866955194 30.0732
|
||
|
163 -154.3693480793 0.602E-02 2.0084344724 0.1880384889 31.2533
|
||
|
194 -154.3719699970 0.588E-02 2.0191712267 0.1888204527 33.0893
|
||
|
209 -154.3739653461 0.578E-02 2.0327378071 0.1887931349 34.1643
|
||
|
210 -154.3739110484 0.575E-02 2.0323387226 0.1887914164 38.1243
|
||
|
214 -154.3736989318 0.564E-02 2.0307796822 0.1887847028 39.2064
|
||
|
234 -154.3740534113 0.552E-02 2.0328997574 0.1887894335 41.1253
|
||
|
278 -154.3752093095 0.538E-02 2.0357661080 0.1893686075 42.3630
|
||
|
281 -154.3750742935 0.532E-02 2.0348390328 0.1893586107 43.5572
|
||
|
282 -154.3750299266 0.531E-02 2.0345343910 0.1893553257 47.0205
|
||
|
284 -154.3749421300 0.527E-02 2.0339315436 0.1893488251 48.0464
|
||
|
316 -154.3772191693 0.543E-02 2.0403397997 0.1903673844 49.2932
|
||
|
341 -154.3790821458 0.00 2.0397203353 0.1914591281 49.5284
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 349
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 564.769585 s ] [ CPU TIME: 33224.329262 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 348
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 564.769928 s ] [ CPU TIME: 33224.351866 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 348
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.2561061090267366
|
||
|
|
||
|
Summary at N_det = 349
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.80429229
|
||
|
# PT2 -0.57478986 0.00000000
|
||
|
# rPT2 -0.48242516 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.37908215 0.00000000
|
||
|
# E+rPT2 -154.28671745 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 349
|
||
|
N_states = 1
|
||
|
N_sop = 96
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.503106856154618E-019
|
||
|
E = -153.804292289139
|
||
|
Variance = 2.03972033534317
|
||
|
PT norm = 0.437560427932442
|
||
|
PT2 = -0.574789856637956
|
||
|
rPT2 = -0.482425156755666
|
||
|
E+PT2 = -154.379082145777 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.286717445894 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.568761182518
|
||
|
Vee = 149.174080502410
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.722042230232
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5178 -154.33365552
|
||
|
-0.5491 -154.34564997
|
||
|
-0.5721 -154.35086440
|
||
|
-0.5858 -154.35431763
|
||
|
-0.5978 -154.36143177
|
||
|
-0.6182 -154.39338877
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 565.247009 s ] [ CPU TIME: 33255.163881 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8518343909771
|
||
|
* S^2 of state 1 -0.1381727826306911E-18
|
||
|
* Saved determinants 700
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 254
|
||
|
* Number of unique alpha determinants 254
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 565.355359 s ] [ CPU TIME: 33261.775483 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 700
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 565.355643 s ] [ CPU TIME: 33261.796347 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 700
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.8518343909771
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 565.362107 s ] [ CPU TIME: 33262.247132 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 700
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 565.362360 s ] [ CPU TIME: 33262.265084 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 700
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 700
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.5755693092942238E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2442547281 0.103 1.6315289350 0.1131280730 49.6775
|
||
|
282 -154.3535571325 0.637E-02 1.8995566196 0.1541926035 50.9809
|
||
|
289 -154.3530709365 0.622E-02 1.8966802465 0.1541260680 53.1585
|
||
|
291 -154.3539443033 0.625E-02 1.9009363958 0.1542839604 55.0115
|
||
|
301 -154.3539334831 0.634E-02 1.9012442676 0.1542721944 56.4799
|
||
|
339 -154.3544742112 0.601E-02 1.8994205886 0.1546787010 58.2965
|
||
|
350 -154.3551978912 0.600E-02 1.9017031710 0.1549577070 59.5765
|
||
|
358 -154.3545945613 0.587E-02 1.8993113494 0.1547682758 60.5836
|
||
|
362 -154.3543612975 0.581E-02 1.8980018704 0.1547315616 62.0145
|
||
|
369 -154.3534725988 0.573E-02 1.8954030298 0.1544189206 63.1395
|
||
|
376 -154.3526552933 0.564E-02 1.8938589473 0.1541002001 64.4691
|
||
|
393 -154.3530152354 0.552E-02 1.8952459884 0.1541789524 65.5805
|
||
|
399 -154.3538928790 0.556E-02 1.8997081307 0.1543285197 68.0095
|
||
|
419 -154.3560463731 0.562E-02 1.9097191446 0.1548455018 69.1035
|
||
|
430 -154.3559129403 0.549E-02 1.9093484614 0.1547833815 70.5538
|
||
|
439 -154.3554531253 0.538E-02 1.9067131433 0.1547149539 71.6219
|
||
|
443 -154.3552547602 0.533E-02 1.9055762617 0.1546854342 73.1157
|
||
|
459 -154.3546757830 0.515E-02 1.9034711427 0.1545078805 75.2965
|
||
|
479 -154.3565735023 0.519E-02 1.9116605621 0.1549367543 78.1594
|
||
|
504 -154.3577015916 0.512E-02 1.9144038135 0.1553972851 79.6085
|
||
|
507 -154.3575582933 0.509E-02 1.9136132791 0.1553739026 81.0425
|
||
|
519 -154.3576538908 0.508E-02 1.9136521988 0.1554629031 82.2615
|
||
|
535 -154.3578034413 0.497E-02 1.9150431897 0.1554293333 83.3265
|
||
|
540 -154.3573081851 0.493E-02 1.9134861612 0.1552549727 84.8965
|
||
|
553 -154.3586488989 0.499E-02 1.9173135746 0.1557407684 86.2635
|
||
|
564 -154.3592235890 0.500E-02 1.9177066972 0.1560805448 87.5262
|
||
|
571 -154.3590232424 0.494E-02 1.9178754112 0.1559565913 88.8845
|
||
|
585 -154.3598051661 0.492E-02 1.9219217743 0.1560683632 90.9755
|
||
|
607 -154.3598412048 0.484E-02 1.9196462059 0.1562943606 92.5825
|
||
|
610 -154.3597115801 0.481E-02 1.9189633729 0.1562705144 93.8966
|
||
|
628 -154.3616836763 0.491E-02 1.9243288514 0.1570434774 95.1802
|
||
|
640 -154.3611549358 0.482E-02 1.9216377511 0.1569385180 96.5212
|
||
|
651 -154.3614907833 0.483E-02 1.9224479813 0.1571059967 97.5238
|
||
|
677 -154.3604151976 0.465E-02 1.9170081638 0.1568886123 99.0070
|
||
|
687 -154.3592556362 0.00 1.9138282571 0.1564889288 99.8011
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 700
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.196745 s ] [ CPU TIME: 40202.331786 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 700
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.197022 s ] [ CPU TIME: 40202.350479 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 700
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.3274577878542453
|
||
|
|
||
|
Summary at N_det = 700
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.85183439
|
||
|
# PT2 -0.50742125 0.00000000
|
||
|
# rPT2 -0.43876014 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.35925564 0.00000000
|
||
|
# E+rPT2 -154.29059453 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 700
|
||
|
N_states = 1
|
||
|
N_sop = 175
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -1.381727826306911E-019
|
||
|
E = -153.851834390977
|
||
|
Variance = 1.91382825707228
|
||
|
PT norm = 0.395586815694020
|
||
|
PT2 = -0.507421245257902
|
||
|
rPT2 = -0.438760140839344
|
||
|
E+PT2 = -154.359255636235 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.290594531816 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.553896393766
|
||
|
Vee = 149.090201849926
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.743513992126
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4824 -154.32955274
|
||
|
-0.5178 -154.33120741
|
||
|
-0.5491 -154.33790485
|
||
|
-0.5721 -154.34248198
|
||
|
-0.5858 -154.34573248
|
||
|
-0.5978 -154.35099284
|
||
|
-0.6182 -154.37191077
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 422
|
||
|
* Number of unique beta determinants 422
|
||
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.771885 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.273373 s ] [ CPU TIME: 40207.419228 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.274057 s ] [ CPU TIME: 40207.469055 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.274632 s ] [ CPU TIME: 40207.510052 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.274908 s ] [ CPU TIME: 40207.530125 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1405
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.3915291279554367E-02
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -153.8520029608 0.000110 0.257E-01
|
||
|
2 -153.9053560452 0.000016 0.243E-02
|
||
|
3 -153.9063363789 0.000003 0.124E-03
|
||
|
4 -153.9064479298 0.000000 0.265E-05
|
||
|
5 -153.9064515904 0.000000 0.825E-07
|
||
|
6 -153.9064517120 0.000000 0.229E-08
|
||
|
7 -153.9064517152 0.000000 0.294E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.320585 s ] [ CPU TIME: 40210.800322 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.320891 s ] [ CPU TIME: 40210.822824 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.9064517152470
|
||
|
* S^2 of state 1 0.4024269226155758E-10
|
||
|
* Saved determinants 1405
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.431177 s ] [ CPU TIME: 40216.526907 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1403
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.431463 s ] [ CPU TIME: 40216.549065 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1403
|
||
|
* Number of comb teeth 59
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.9064517152470
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.442868 s ] [ CPU TIME: 40217.365054 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1403
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 665.443164 s ] [ CPU TIME: 40217.385493 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1403
|
||
|
* Number of comb teeth 59
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 1403
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.7433368194848299E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3434287691 0.988E-03 1.7675320688 0.1234126859 87.4522
|
||
|
8 -154.3436584349 0.262E-03 1.7679594257 0.1234938472 88.7944
|
||
|
9 -154.3435884698 0.230E-03 1.7675694911 0.1234801945 93.6781
|
||
|
11 -154.3436007167 0.236E-03 1.7675810598 0.1234852451 96.1295
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 1405
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.529757 s ] [ CPU TIME: 46920.441643 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1403
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.530003 s ] [ CPU TIME: 46920.457751 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1403
|
||
|
* Number of comb teeth 59
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.4080752969542801
|
||
|
|
||
|
Summary at N_det = 1405
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.90645172
|
||
|
# PT2 -0.43714900 0.00023617
|
||
|
# rPT2 -0.38910079 0.00021021
|
||
|
#
|
||
|
# E+PT2 -154.34360072 0.00023617
|
||
|
# E+rPT2 -154.29555251 0.00021021
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1405
|
||
|
N_states = 1
|
||
|
N_sop = 338
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.024269226155758E-011
|
||
|
E = -153.906451715247
|
||
|
Variance = 1.76758105982036
|
||
|
PT norm = 0.351404674278545
|
||
|
PT2 = -0.437149001444944
|
||
|
rPT2 = -0.389100794469412
|
||
|
E+PT2 = -154.343600716692 +/- 2.361703569450263E-004
|
||
|
E+rPT2 = -154.295552509716 +/- 2.102122461990980E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.562166837383
|
||
|
Vee = 149.013333032155
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.774035929243
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4388 -154.33440024
|
||
|
-0.4824 -154.33235468
|
||
|
-0.5178 -154.33234850
|
||
|
-0.5491 -154.33578136
|
||
|
-0.5721 -154.33884928
|
||
|
-0.5858 -154.34128851
|
||
|
-0.5978 -154.34502693
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 730
|
||
|
* Number of unique beta determinants 730
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.515602 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.597765 s ] [ CPU TIME: 46924.807921 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 2812
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.7186811417341232E-02
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -153.9064607125 0.000006 0.239E-01
|
||
|
2 -153.9641110529 0.000009 0.165E-02
|
||
|
3 -153.9650355778 0.000002 0.140E-03
|
||
|
4 -153.9651599646 0.000000 0.252E-05
|
||
|
5 -153.9651649054 0.000000 0.875E-07
|
||
|
6 -153.9651650743 0.000000 0.301E-08
|
||
|
7 -153.9651650801 0.000000 0.110E-09
|
||
|
8 -153.9651650803 -0.000000 0.403E-11
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.665959 s ] [ CPU TIME: 46929.579190 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.666292 s ] [ CPU TIME: 46929.603396 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.9651650803177
|
||
|
* S^2 of state 1 -0.1525892904185994E-11
|
||
|
* Saved determinants 2812
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.828348 s ] [ CPU TIME: 46936.675462 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2806
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.828645 s ] [ CPU TIME: 46936.697549 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2806
|
||
|
* Number of comb teeth 77
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.9651650803177
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.838482 s ] [ CPU TIME: 46937.391792 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2806
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 762.838763 s ] [ CPU TIME: 46937.412396 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2806
|
||
|
* Number of comb teeth 77
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 2806
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1078128800541163
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3337309430 0.231E-03 1.6061911335 0.0950205014 165.9098
|
||
|
19 -154.3339066909 0.140E-03 1.6071026701 0.0950461635 169.1744
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 2812
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 936.889188 s ] [ CPU TIME: 59123.891586 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2806
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 936.889469 s ] [ CPU TIME: 59123.911600 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2806
|
||
|
* Number of comb teeth 77
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.4926358746761191
|
||
|
|
||
|
Summary at N_det = 2812
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -153.96516508
|
||
|
# PT2 -0.36874161 0.00013959
|
||
|
# rPT2 -0.33673613 0.00012747
|
||
|
#
|
||
|
# E+PT2 -154.33390669 0.00013959
|
||
|
# E+rPT2 -154.30190121 0.00012747
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 2812
|
||
|
N_states = 1
|
||
|
N_sop = 644
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -1.525892904185994E-012
|
||
|
E = -153.965165080318
|
||
|
Variance = 1.60710267011113
|
||
|
PT norm = 0.308295578063775
|
||
|
PT2 = -0.368741610585944
|
||
|
rPT2 = -0.336736133043895
|
||
|
E+PT2 = -154.333906690904 +/- 1.395896561649842E-004
|
||
|
E+rPT2 = -154.301901213362 +/- 1.274737639596225E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.567600552519
|
||
|
Vee = 148.929993096358
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.804096215106
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3891 -154.34272718
|
||
|
-0.4388 -154.33907443
|
||
|
-0.4824 -154.33653542
|
||
|
-0.5178 -154.33557054
|
||
|
-0.5491 -154.33705676
|
||
|
-0.5721 -154.33881654
|
||
|
-0.5858 -154.34040809
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 1268
|
||
|
* Number of unique beta determinants 1268
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.535553 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 936.973046 s ] [ CPU TIME: 59129.458648 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 5628
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1337655261158943E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -153.9653030277 0.000078 0.203E-01
|
||
|
2 -154.0223632375 0.000004 0.110E-02
|
||
|
3 -154.0231217962 0.000001 0.116E-03
|
||
|
4 -154.0232331365 0.000000 0.196E-05
|
||
|
5 -154.0232371058 0.000000 0.903E-07
|
||
|
6 -154.0232372580 0.000000 0.527E-08
|
||
|
7 -154.0232372668 0.000000 0.189E-09
|
||
|
8 -154.0232372672 0.000000 0.596E-11
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 937.106996 s ] [ CPU TIME: 59139.018562 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 937.107345 s ] [ CPU TIME: 59139.043618 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.0232372672243
|
||
|
* S^2 of state 1 0.1440320718939024E-11
|
||
|
* Saved determinants 5628
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 937.428590 s ] [ CPU TIME: 59152.730907 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5624
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 937.428888 s ] [ CPU TIME: 59152.753322 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5624
|
||
|
* Number of comb teeth 92
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -154.0232372672243
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 937.437945 s ] [ CPU TIME: 59153.393000 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5624
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 937.438254 s ] [ CPU TIME: 59153.415041 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5624
|
||
|
* Number of comb teeth 92
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 5624
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1748185101151466
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3265264055 0.102E-02 1.4205535960 0.0717469456 324.8020
|
||
|
32 -154.3266363141 0.124E-03 1.4223859409 0.0717233553 329.3481
|
||
|
33 -154.3266291746 0.113E-03 1.4223922159 0.0717205115 330.4471
|
||
|
34 -154.3266641791 0.107E-03 1.4225868712 0.0717271608 338.0683
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 5628
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1280.094414 s ] [ CPU TIME: 83708.575085 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5624
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1280.094707 s ] [ CPU TIME: 83708.597045 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5624
|
||
|
* Number of comb teeth 92
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.5762652462288007
|
||
|
|
||
|
Summary at N_det = 5628
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.02323727
|
||
|
# PT2 -0.30342691 0.00010662
|
||
|
# rPT2 -0.28311955 0.00009948
|
||
|
#
|
||
|
# E+PT2 -154.32666418 0.00010662
|
||
|
# E+rPT2 -154.30635682 0.00009948
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5628
|
||
|
N_states = 1
|
||
|
N_sop = 1263
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.440320718939024E-012
|
||
|
E = -154.023237267224
|
||
|
Variance = 1.42258687118402
|
||
|
PT norm = 0.267819268832377
|
||
|
PT2 = -0.303426911851054
|
||
|
rPT2 = -0.283119550349433
|
||
|
E+PT2 = -154.326664179075 +/- 1.066171599586029E-004
|
||
|
E+rPT2 = -154.306356817574 +/- 9.948162541966819E-005
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.568337607450
|
||
|
Vee = 148.843235000954
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.833519178535
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3367 -154.32988440
|
||
|
-0.3891 -154.33553111
|
||
|
-0.4388 -154.33596578
|
||
|
-0.4824 -154.33525298
|
||
|
-0.5178 -154.33489237
|
||
|
-0.5491 -154.33595046
|
||
|
-0.5721 -154.33724640
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 2318
|
||
|
* Number of unique beta determinants 2318
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.680168 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1280.200706 s ] [ CPU TIME: 83716.054244 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 11260
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.2563738450407982E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.0232421277 0.000002 0.163E-01
|
||
|
2 -154.0753559542 0.000002 0.701E-03
|
||
|
3 -154.0760741569 0.000000 0.116E-03
|
||
|
4 -154.0761698885 0.000000 0.269E-05
|
||
|
5 -154.0761745586 0.000000 0.131E-06
|
||
|
6 -154.0761747895 0.000000 0.456E-08
|
||
|
7 -154.0761747994 0.000000 0.150E-09
|
||
|
8 -154.0761747998 0.000000 0.593E-11
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.692741 GB ] [ VIRT MEM : 30.291111 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1280.493206 s ] [ CPU TIME: 83737.028995 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.689728 GB ] [ VIRT MEM : 30.286072 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1280.493929 s ] [ CPU TIME: 83737.083418 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.0761747998031
|
||
|
* S^2 of state 1 0.1354510672504964E-11
|
||
|
* Saved determinants 11260
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1281.194218 s ] [ CPU TIME: 83769.974836 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 11251
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1281.194546 s ] [ CPU TIME: 83769.999818 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 11251
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* PT2 Energy denominator -154.0761747998031
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1281.206533 s ] [ CPU TIME: 83770.848219 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 11251
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1281.206842 s ] [ CPU TIME: 83770.870760 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 11251
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* Number of tasks 11569
|
||
|
* Number of fragmented tasks 318
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.3088656469061971
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3207158264 0.913E-03 1.2291134291 0.0532742626 330.0220
|
||
|
18 -154.3218522961 0.260E-03 1.2359554566 0.0534729967 332.3918
|
||
|
19 -154.3218250254 0.247E-03 1.2361439936 0.0534550639 345.5902
|
||
|
20 -154.3218574135 0.231E-03 1.2363499814 0.0534590964 363.5812
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 11260
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1644.849109 s ] [ CPU TIME: 109855.288788 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 11251
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1644.849492 s ] [ CPU TIME: 109855.316602 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 11251
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.6525208228555148
|
||
|
|
||
|
Summary at N_det = 11260
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.07617480
|
||
|
# PT2 -0.24569802 0.00021813
|
||
|
# rPT2 -0.23322737 0.00020706
|
||
|
#
|
||
|
# E+PT2 -154.32187282 0.00021813
|
||
|
# E+rPT2 -154.30940217 0.00020706
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 11260
|
||
|
N_states = 1
|
||
|
N_sop = 2459
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.354510672504964E-012
|
||
|
E = -154.076174799803
|
||
|
Variance = 1.23624525741820
|
||
|
PT norm = 0.231235607319670
|
||
|
PT2 = -0.245698018685099
|
||
|
rPT2 = -0.233227372954996
|
||
|
E+PT2 = -154.321872818488 +/- 2.181272657874211E-004
|
||
|
E+rPT2 = -154.309402172758 +/- 2.070560008652674E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.587080279847
|
||
|
Vee = 148.781245961329
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.861313357977
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2831 -154.32363808
|
||
|
-0.3367 -154.32653106
|
||
|
-0.3891 -154.33075044
|
||
|
-0.4388 -154.33225045
|
||
|
-0.4824 -154.33253465
|
||
|
-0.5178 -154.33270696
|
||
|
-0.5491 -154.33369849
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 4374
|
||
|
* Number of unique beta determinants 4374
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.899269 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1645.035786 s ] [ CPU TIME: 109868.459751 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 22525
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.4995958134531975E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.0761839284 0.000004 0.118E-01
|
||
|
2 -154.1195016057 0.000001 0.444E-03
|
||
|
3 -154.1202089635 0.000000 0.926E-04
|
||
|
4 -154.1202816786 0.000000 0.452E-05
|
||
|
5 -154.1202884833 0.000000 0.310E-06
|
||
|
6 -154.1202890472 0.000000 0.146E-07
|
||
|
7 -154.1202890821 0.000000 0.800E-09
|
||
|
8 -154.1202890840 0.000000 0.488E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.922459 GB ] [ VIRT MEM : 30.493225 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1646.115623 s ] [ CPU TIME: 109944.934445 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.913460 GB ] [ VIRT MEM : 30.477928 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1646.117323 s ] [ CPU TIME: 109945.055328 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1202890840485
|
||
|
* S^2 of state 1 0.1199598981961177E-10
|
||
|
* Saved determinants 22525
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1646.863433 s ] [ CPU TIME: 109971.443405 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 22497
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1646.863773 s ] [ CPU TIME: 109971.468494 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 22497
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
* PT2 Energy denominator -154.1202890840485
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1646.881194 s ] [ CPU TIME: 109972.700343 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 22497
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1646.881529 s ] [ CPU TIME: 109972.725437 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 22497
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
* Number of tasks 23131
|
||
|
* Number of fragmented tasks 317
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.5769462182745337
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3201546889 0.503E-03 1.0703473909 0.0406206863 442.7437
|
||
|
18 -154.3200625819 0.237E-03 1.0688824832 0.0406236240 452.7377
|
||
|
19 -154.3199223205 0.265E-03 1.0684260498 0.0405909034 461.6908
|
||
|
20 -154.3200188634 0.273E-03 1.0686366123 0.0406179742 486.8989
|
||
|
22 -154.3200014416 0.250E-03 1.0684414186 0.0406178980 512.0718
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 22525
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2159.053805 s ] [ CPU TIME: 146716.610509 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 22497
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2159.054133 s ] [ CPU TIME: 146716.634841 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 22497
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7152574434725960
|
||
|
|
||
|
Summary at N_det = 22525
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.12028908
|
||
|
# PT2 -0.19971236 0.00025025
|
||
|
# rPT2 -0.19191709 0.00024048
|
||
|
#
|
||
|
# E+PT2 -154.32000144 0.00025025
|
||
|
# E+rPT2 -154.31220617 0.00024048
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 22525
|
||
|
N_states = 1
|
||
|
N_sop = 4790
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.199598981961177E-011
|
||
|
E = -154.120289084049
|
||
|
Variance = 1.06844141858285
|
||
|
PT norm = 0.201538825072046
|
||
|
PT2 = -0.199712357600007
|
||
|
rPT2 = -0.191917088858119
|
||
|
E+PT2 = -154.320001441649 +/- 2.502497889357324E-004
|
||
|
E+rPT2 = -154.312206172907 +/- 2.404819188810319E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.595406241534
|
||
|
Vee = 148.717993164158
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.888777832590
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2332 -154.32523285
|
||
|
-0.2831 -154.32443843
|
||
|
-0.3367 -154.32582991
|
||
|
-0.3891 -154.32870098
|
||
|
-0.4388 -154.33014487
|
||
|
-0.4824 -154.33069314
|
||
|
-0.5178 -154.33105210
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 8362
|
||
|
* Number of unique beta determinants 8362
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.357445 GB ] [ VIRT MEM : 30.824944 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2159.546520 s ] [ CPU TIME: 146751.790717 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 45052
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.9803412482142448E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.1202896616 0.000000 0.816E-02
|
||
|
2 -154.1536773842 0.000001 0.359E-03
|
||
|
3 -154.1543970737 0.000000 0.589E-04
|
||
|
4 -154.1544644601 0.000000 0.586E-05
|
||
|
5 -154.1544732335 0.000000 0.505E-06
|
||
|
6 -154.1544741372 0.000000 0.262E-07
|
||
|
7 -154.1544742018 0.000000 0.166E-08
|
||
|
8 -154.1544742062 0.000000 0.134E-09
|
||
|
9 -154.1544742066 0.000000 0.105E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.400425 GB ] [ VIRT MEM : 30.878292 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2163.056381 s ] [ CPU TIME: 147003.871668 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.380451 GB ] [ VIRT MEM : 30.847523 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2163.059598 s ] [ CPU TIME: 147004.103344 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1544742065643
|
||
|
* S^2 of state 1 0.1670286737841190E-11
|
||
|
* Saved determinants 45052
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2164.500570 s ] [ CPU TIME: 147061.209995 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 45012
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2164.500972 s ] [ CPU TIME: 147061.239276 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 45012
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* PT2 Energy denominator -154.1544742065643
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2164.540765 s ] [ CPU TIME: 147064.056909 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 45012
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2164.541479 s ] [ CPU TIME: 147064.108164 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 45012
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* Number of tasks 50321
|
||
|
* Number of fragmented tasks 4337
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 1.113036681860685
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3174654306 0.797E-03 0.9091873585 0.0317125261 527.7747
|
||
|
14 -154.3183786302 0.419E-03 0.9173619234 0.0317690298 561.7532
|
||
|
15 -154.3183610431 0.390E-03 0.9171414501 0.0317678401 574.5809
|
||
|
17 -154.3186246840 0.400E-03 0.9184981141 0.0318187500 577.7891
|
||
|
18 -154.3186639538 0.379E-03 0.9183755442 0.0318363057 611.0211
|
||
|
19 -154.3185258513 0.384E-03 0.9174213276 0.0318137258 643.0568
|
||
|
20 -154.3185370426 0.354E-03 0.9175227029 0.0318156520 679.0713
|
||
|
22 -154.3185541425 0.332E-03 0.9171389551 0.0318329340 688.7768
|
||
|
23 -154.3185089265 0.321E-03 0.9167498113 0.0318288342 692.2830
|
||
|
24 -154.3184075999 0.332E-03 0.9163737352 0.0318025395 709.1243
|
||
|
25 -154.3184157161 0.318E-03 0.9163309016 0.0318071747 722.5426
|
||
|
26 -154.3183053172 0.325E-03 0.9155633365 0.0317925423 745.5482
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 45052
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2910.316588 s ] [ CPU TIME: 200567.984294 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 45012
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2910.316985 s ] [ CPU TIME: 200568.013442 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 45012
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7647844559290515
|
||
|
|
||
|
Summary at N_det = 45052
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.15447421
|
||
|
# PT2 -0.16383111 0.00032544
|
||
|
# rPT2 -0.15878300 0.00031541
|
||
|
#
|
||
|
# E+PT2 -154.31830532 0.00032544
|
||
|
# E+rPT2 -154.31325720 0.00031541
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 45052
|
||
|
N_states = 1
|
||
|
N_sop = 9315
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.670286737841190E-012
|
||
|
E = -154.154474206564
|
||
|
Variance = 0.915563336502816
|
||
|
PT norm = 0.178304633375846
|
||
|
PT2 = -0.163831110590642
|
||
|
rPT2 = -0.158782995492576
|
||
|
E+PT2 = -154.318305317155 +/- 3.254381805987508E-004
|
||
|
E+rPT2 = -154.313257202057 +/- 3.154104795897979E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.619388165570
|
||
|
Vee = 148.675498076680
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.921069721588
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1919 -154.31829387
|
||
|
-0.2332 -154.32182798
|
||
|
-0.2831 -154.32271164
|
||
|
-0.3367 -154.32416601
|
||
|
-0.3891 -154.32656316
|
||
|
-0.4388 -154.32800024
|
||
|
-0.4824 -154.32871457
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 16438
|
||
|
* Number of unique beta determinants 16438
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.397274 GB ] [ VIRT MEM : 31.713837 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2911.884034 s ] [ CPU TIME: 200678.951100 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 90108
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1946422122418880
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.1544752891 0.000000 0.535E-02
|
||
|
2 -154.1783638969 0.000000 0.242E-03
|
||
|
3 -154.1789708114 0.000000 0.335E-04
|
||
|
4 -154.1790350363 0.000000 0.350E-05
|
||
|
5 -154.1790439528 0.000000 0.359E-06
|
||
|
6 -154.1790448127 0.000000 0.300E-07
|
||
|
7 -154.1790448901 0.000000 0.309E-08
|
||
|
8 -154.1790448984 0.000000 0.351E-09
|
||
|
9 -154.1790448994 0.000000 0.402E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.510086 GB ] [ VIRT MEM : 31.847702 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2924.442619 s ] [ CPU TIME: 201578.208701 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.469818 GB ] [ VIRT MEM : 31.786659 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2924.448402 s ] [ CPU TIME: 201578.624739 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1790448994358
|
||
|
* S^2 of state 1 0.5490405157558616E-11
|
||
|
* Saved determinants 90108
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2926.709009 s ] [ CPU TIME: 201642.752685 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 89893
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2926.709535 s ] [ CPU TIME: 201642.791232 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 89893
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 9
|
||
|
* PT2 Energy denominator -154.1790448994358
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2926.764035 s ] [ CPU TIME: 201646.704598 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 89893
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2926.764548 s ] [ CPU TIME: 201646.741900 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 89893
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 9
|
||
|
* Number of tasks 102213
|
||
|
* Number of fragmented tasks 5161
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 2.185261108390987
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3172511277 0.234E-02 0.7937698246 0.0260918188 543.8168
|
||
|
7 -154.3172648458 0.976E-03 0.7970025763 0.0259950179 588.6377
|
||
|
8 -154.3169704457 0.924E-03 0.7953379750 0.0259486740 633.7957
|
||
|
9 -154.3168341177 0.827E-03 0.7949049960 0.0259058339 685.2488
|
||
|
11 -154.3167323714 0.700E-03 0.7942142251 0.0258870423 688.9017
|
||
|
12 -154.3168815671 0.677E-03 0.7945605042 0.0259289111 743.4288
|
||
|
13 -154.3169209649 0.652E-03 0.7947660509 0.0259407419 783.3317
|
||
|
14 -154.3170310003 0.593E-03 0.7955574384 0.0259563753 808.5977
|
||
|
15 -154.3169288661 0.561E-03 0.7951696968 0.0259318991 841.6360
|
||
|
17 -154.3167617479 0.464E-03 0.7942022797 0.0258930112 876.2637
|
||
|
18 -154.3167269216 0.419E-03 0.7939595225 0.0258866168 947.9492
|
||
|
19 -154.3166808136 0.398E-03 0.7936634885 0.0258798631 965.1054
|
||
|
22 -154.3166600785 0.358E-03 0.7938062607 0.0258686611 984.2497
|
||
|
23 -154.3165831293 0.350E-03 0.7934787497 0.0258532268 1032.1799
|
||
|
24 -154.3166682568 0.329E-03 0.7941467814 0.0258663048 1047.4136
|
||
|
25 -154.3166730435 0.315E-03 0.7943882881 0.0258609502 1083.3727
|
||
|
27 -154.3165751633 0.310E-03 0.7936041508 0.0258528227 1120.4477
|
||
|
28 -154.3166257468 0.316E-03 0.7937465227 0.0258678186 1135.8078
|
||
|
29 -154.3166920510 0.312E-03 0.7942821290 0.0258747385 1154.6222
|
||
|
30 -154.3167740592 0.296E-03 0.7950618277 0.0258795684 1326.5108
|
||
|
35 -154.3168272532 0.248E-03 0.7951214217 0.0258976809 1334.2246
|
||
|
36 -154.3168304102 0.241E-03 0.7951169954 0.0258986092 1380.0572
|
||
|
39 -154.3169137048 0.225E-03 0.7957242188 0.0259078930 1396.5679
|
||
|
40 -154.3168793298 0.222E-03 0.7954895799 0.0259021254 1399.2694
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 90108
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4363.299597 s ] [ CPU TIME: 304709.979309 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 89893
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4363.300091 s ] [ CPU TIME: 304710.015443 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 89893
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 9
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8010140436098057
|
||
|
|
||
|
Summary at N_det = 90108
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.17904490
|
||
|
# PT2 -0.13783443 0.00022168
|
||
|
# rPT2 -0.13435437 0.00021608
|
||
|
#
|
||
|
# E+PT2 -154.31687933 0.00022168
|
||
|
# E+rPT2 -154.31339927 0.00021608
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 90108
|
||
|
N_states = 1
|
||
|
N_sop = 17549
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 5.490405157558616E-012
|
||
|
E = -154.179044899436
|
||
|
Variance = 0.795489579919710
|
||
|
PT norm = 0.160941372539763
|
||
|
PT2 = -0.137834430385807
|
||
|
rPT2 = -0.134354366731367
|
||
|
E+PT2 = -154.316879329822 +/- 2.216812945258876E-004
|
||
|
E+rPT2 = -154.313399266167 +/- 2.160842531060534E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.648142727109
|
||
|
Vee = 148.644034336025
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.956717330911
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1588 -154.31418060
|
||
|
-0.1919 -154.31640781
|
||
|
-0.2332 -154.31944217
|
||
|
-0.2831 -154.32086594
|
||
|
-0.3367 -154.32241826
|
||
|
-0.3891 -154.32458327
|
||
|
-0.4388 -154.32600939
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 31293
|
||
|
* Number of unique alpha determinants 31293
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.757454 GB ] [ VIRT MEM : 32.804562 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4368.297687 s ] [ CPU TIME: 305065.206281 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 180222
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.3819422051310539
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.1790450027 0.000000 0.372E-02
|
||
|
2 -154.1958363002 0.000000 0.201E-03
|
||
|
3 -154.1963215681 0.000000 0.430E-04
|
||
|
4 -154.1963898656 0.000000 0.744E-05
|
||
|
5 -154.1964051902 0.000000 0.110E-05
|
||
|
6 -154.1964075005 0.000000 0.960E-07
|
||
|
7 -154.1964077479 0.000000 0.136E-07
|
||
|
8 -154.1964077823 0.000000 0.194E-08
|
||
|
9 -154.1964077880 0.000000 0.299E-09
|
||
|
10 -154.1964077889 0.000000 0.409E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.928764 GB ] [ VIRT MEM : 33.010159 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4413.158213 s ] [ CPU TIME: 308272.029237 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.840191 GB ] [ VIRT MEM : 32.889057 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4413.173125 s ] [ CPU TIME: 308273.101249 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1964077889153
|
||
|
* S^2 of state 1 0.3101769530111873E-11
|
||
|
* Saved determinants 180222
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4417.380497 s ] [ CPU TIME: 308370.456163 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 179420
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4417.381227 s ] [ CPU TIME: 308370.509070 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 179420
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 18
|
||
|
* PT2 Energy denominator -154.1964077889153
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4417.522012 s ] [ CPU TIME: 308380.619647 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 179420
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4417.522806 s ] [ CPU TIME: 308380.677432 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 179420
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 18
|
||
|
* Number of tasks 201588
|
||
|
* Number of fragmented tasks 5812
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 4.329787907749415
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3158322807 0.634E-03 0.7112639399 0.0217643835 574.1596
|
||
|
4 -154.3157369472 0.465E-03 0.7086306796 0.0217912111 712.5564
|
||
|
5 -154.3153758438 0.475E-03 0.7045346564 0.0217934025 776.8465
|
||
|
6 -154.3153081268 0.384E-03 0.7042864586 0.0217646207 947.3886
|
||
|
8 -154.3158331501 0.473E-03 0.7057413632 0.0218936911 966.3735
|
||
|
9 -154.3157942848 0.435E-03 0.7056378816 0.0218820978 1080.4985
|
||
|
12 -154.3159527722 0.405E-03 0.7061835633 0.0219243529 1208.7416
|
||
|
14 -154.3158712069 0.316E-03 0.7055254872 0.0219084507 1212.5194
|
||
|
15 -154.3161429207 0.397E-03 0.7066716099 0.0219674698 1247.3468
|
||
|
17 -154.3160204908 0.363E-03 0.7058729364 0.0219481794 1306.4845
|
||
|
18 -154.3159999532 0.363E-03 0.7058605060 0.0219373947 1338.8895
|
||
|
19 -154.3159733281 0.344E-03 0.7064076991 0.0219143029 1360.8594
|
||
|
20 -154.3159614830 0.328E-03 0.7062642645 0.0219156566 1505.9505
|
||
|
22 -154.3158046927 0.296E-03 0.7051260953 0.0218964846 1512.0865
|
||
|
24 -154.3158474606 0.272E-03 0.7061980628 0.0218805244 1529.6605
|
||
|
25 -154.3157780165 0.270E-03 0.7058223209 0.0218665443 1542.5117
|
||
|
26 -154.3157920275 0.248E-03 0.7061952347 0.0218583525 1564.0615
|
||
|
27 -154.3159291609 0.276E-03 0.7067884364 0.0218871703 1686.6196
|
||
|
28 -154.3159999697 0.275E-03 0.7073686825 0.0218943939 1691.2614
|
||
|
29 -154.3160401364 0.266E-03 0.7077188659 0.0218995511 1740.1033
|
||
|
30 -154.3161691649 0.288E-03 0.7084146196 0.0219241531 1789.3676
|
||
|
31 -154.3162228161 0.275E-03 0.7087129980 0.0219361304 1894.4060
|
||
|
34 -154.3162116923 0.242E-03 0.7089194054 0.0219231679 1981.6167
|
||
|
36 -154.3162053887 0.236E-03 0.7088089174 0.0219240798 2101.8995
|
||
|
42 -154.3164628559 0.256E-03 0.7099099974 0.0219790572 2125.9614
|
||
|
43 -154.3165423854 0.263E-03 0.7102545355 0.0219978636 2228.4610
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 180222
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6648.083545 s ] [ CPU TIME: 468413.465392 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 179420
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6648.084269 s ] [ CPU TIME: 468413.516344 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 179420
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 18
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8260511022026916
|
||
|
|
||
|
Summary at N_det = 180222
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.19640779
|
||
|
# PT2 -0.12013183 0.00026305
|
||
|
# rPT2 -0.11754591 0.00025739
|
||
|
#
|
||
|
# E+PT2 -154.31653962 0.00026305
|
||
|
# E+rPT2 -154.31395370 0.00025739
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 180222
|
||
|
N_states = 1
|
||
|
N_sop = 31375
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.101769530111873E-012
|
||
|
E = -154.196407788915
|
||
|
Variance = 0.710165679793370
|
||
|
PT norm = 0.148321612924051
|
||
|
PT2 = -0.120131834616952
|
||
|
rPT2 = -0.117545906847310
|
||
|
E+PT2 = -154.316539623532 +/- 2.630516360654113E-004
|
||
|
E+rPT2 = -154.313953695763 +/- 2.573892524622626E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.671276384693
|
||
|
Vee = 148.621361081331
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.985161353710
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1344 -154.31783097
|
||
|
-0.1588 -154.31573947
|
||
|
-0.1919 -154.31651226
|
||
|
-0.2332 -154.31867231
|
||
|
-0.2831 -154.31998635
|
||
|
-0.3367 -154.32141239
|
||
|
-0.3891 -154.32332930
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 56976
|
||
|
* Number of unique alpha determinants 56976
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.617813 GB ] [ VIRT MEM : 34.212650 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6662.184809 s ] [ CPU TIME: 469418.034387 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 360464
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.7381836213171482
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.1964079160 0.000000 0.277E-02
|
||
|
2 -154.2088146504 0.000000 0.196E-03
|
||
|
3 -154.2091852039 0.000000 0.528E-04
|
||
|
4 -154.2092582906 0.000000 0.566E-05
|
||
|
5 -154.2092741814 0.000000 0.884E-06
|
||
|
6 -154.2092766420 0.000000 0.141E-06
|
||
|
7 -154.2092770192 0.000000 0.216E-07
|
||
|
8 -154.2092770752 0.000000 0.305E-08
|
||
|
9 -154.2092770847 0.000000 0.490E-09
|
||
|
10 -154.2092770864 0.000000 0.747E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.997452 GB ] [ VIRT MEM : 34.656746 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6796.012294 s ] [ CPU TIME: 478885.999002 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.659145 GB ] [ VIRT MEM : 34.252438 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6796.075665 s ] [ CPU TIME: 478890.550669 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2092770863529
|
||
|
* S^2 of state 1 0.4832158108494071E-11
|
||
|
* Saved determinants 360464
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6804.398247 s ] [ CPU TIME: 479047.395936 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 358072
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6804.399356 s ] [ CPU TIME: 479047.476063 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 358072
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 36
|
||
|
* PT2 Energy denominator -154.2092770863529
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6804.770351 s ] [ CPU TIME: 479073.759531 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 358072
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6804.771394 s ] [ CPU TIME: 479073.835339 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 358072
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 36
|
||
|
* Number of tasks 399907
|
||
|
* Number of fragmented tasks 6321
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 8.619163362085819
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3157710952 0.117E-02 0.6450936351 0.0190306414 1019.8883
|
||
|
4 -154.3163024949 0.992E-03 0.6470008481 0.0191508171 1090.7964
|
||
|
5 -154.3159527424 0.860E-03 0.6452910617 0.0190645798 1280.7373
|
||
|
6 -154.3165302944 0.969E-03 0.6486989065 0.0191803178 1485.1062
|
||
|
9 -154.3163253061 0.727E-03 0.6482322529 0.0191233161 1615.7373
|
||
|
10 -154.3162995574 0.665E-03 0.6487536469 0.0190948252 1623.2383
|
||
|
12 -154.3161644284 0.579E-03 0.6478069959 0.0190761859 1661.8403
|
||
|
13 -154.3161367392 0.531E-03 0.6466853069 0.0190977963 1665.9822
|
||
|
14 -154.3161087438 0.512E-03 0.6462076825 0.0191009012 1817.0153
|
||
|
15 -154.3160306471 0.503E-03 0.6458327921 0.0190805705 1851.5513
|
||
|
17 -154.3158543607 0.479E-03 0.6452770586 0.0190326516 1928.1613
|
||
|
18 -154.3157476583 0.464E-03 0.6444819649 0.0190161558 1992.0354
|
||
|
19 -154.3157410866 0.453E-03 0.6446210100 0.0190077749 2363.9283
|
||
|
26 -154.3161188051 0.443E-03 0.6467350828 0.0190755013 2394.5983
|
||
|
27 -154.3162305728 0.446E-03 0.6473496933 0.0190945795 2412.6483
|
||
|
28 -154.3162436895 0.430E-03 0.6470850338 0.0191063405 2495.8655
|
||
|
29 -154.3162999089 0.406E-03 0.6475645020 0.0191114571 2504.9103
|
||
|
30 -154.3162426164 0.397E-03 0.6472882771 0.0190976854 2629.5443
|
||
|
31 -154.3163237914 0.379E-03 0.6479104430 0.0191103991 2631.1834
|
||
|
32 -154.3163802038 0.371E-03 0.6479864513 0.0191286188 2803.0343
|
||
|
33 -154.3163408049 0.362E-03 0.6477671460 0.0191220354 2960.8906
|
||
|
39 -154.3162552373 0.314E-03 0.6471293286 0.0191080789 2982.6903
|
||
|
40 -154.3162710709 0.302E-03 0.6473478217 0.0191075763 3041.1293
|
||
|
41 -154.3163189338 0.302E-03 0.6478028602 0.0191122224 3073.9274
|
||
|
42 -154.3162896097 0.296E-03 0.6476659526 0.0191057584 3124.0573
|
||
|
43 -154.3163366479 0.293E-03 0.6479548427 0.0191130333 3222.0643
|
||
|
45 -154.3163888408 0.284E-03 0.6483056968 0.0191216216 3358.8363
|
||
|
47 -154.3164118619 0.288E-03 0.6486028628 0.0191235724 3411.4633
|
||
|
50 -154.3164244141 0.277E-03 0.6488940007 0.0191194519 3416.9243
|
||
|
51 -154.3164732436 0.268E-03 0.6490720294 0.0191321260 3464.5085
|
||
|
52 -154.3165161882 0.267E-03 0.6492271950 0.0191430833 3515.6073
|
||
|
53 -154.3164733495 0.256E-03 0.6491306042 0.0191309300 3591.1815
|
||
|
58 -154.3165089555 0.238E-03 0.6492939344 0.0191398852 3646.1339
|
||
|
60 -154.3165877055 0.234E-03 0.6497408621 0.0191551103 3769.3683
|
||
|
63 -154.3165758545 0.233E-03 0.6496339725 0.0191545361 3788.8045
|
||
|
65 -154.3166635820 0.237E-03 0.6501965176 0.0191691210 3860.4934
|
||
|
70 -154.3166875688 0.229E-03 0.6503776157 0.0191710782 3888.7174
|
||
|
73 -154.3166870594 0.221E-03 0.6503624595 0.0191704588 3967.9607
|
||
|
74 -154.3166663450 0.219E-03 0.6502062119 0.0191673669 3984.5795
|
||
|
75 -154.3166763161 0.217E-03 0.6502515676 0.0191691422 4030.7394
|
||
|
76 -154.3166757691 0.214E-03 0.6502672126 0.0191681178 4054.6160
|
||
|
77 -154.3167567771 0.226E-03 0.6507791339 0.0191821327 4056.2434
|
||
|
78 -154.3168188146 0.224E-03 0.6512249764 0.0191906114 4097.2458
|
||
|
82 -154.3168070114 0.214E-03 0.6510373325 0.0191907148 4218.6697
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 360464
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.147835 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11025.230395 s ] [ CPU TIME: 781850.608550 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 358072
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.148087 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11025.231521 s ] [ CPU TIME: 781850.688940 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 358072
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 36
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8441053192701947
|
||
|
|
||
|
Summary at N_det = 360464
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.20927709
|
||
|
# PT2 -0.10749265 0.00021434
|
||
|
# rPT2 -0.10546936 0.00021030
|
||
|
#
|
||
|
# E+PT2 -154.31676973 0.00021434
|
||
|
# E+rPT2 -154.31474645 0.00021030
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 360464
|
||
|
N_states = 1
|
||
|
N_sop = 53720
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.832158108494071E-012
|
||
|
E = -154.209277086353
|
||
|
Variance = 0.650834653187866
|
||
|
PT norm = 0.138504913415399
|
||
|
PT2 = -0.107492645084969
|
||
|
rPT2 = -0.105469361870192
|
||
|
E+PT2 = -154.316769731438 +/- 2.143363066425020E-004
|
||
|
E+rPT2 = -154.314746448223 +/- 2.103019557229187E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.675203417069
|
||
|
Vee = 148.593258746422
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.004321423557
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1175 -154.32166988
|
||
|
-0.1344 -154.31948653
|
||
|
-0.1588 -154.31725330
|
||
|
-0.1919 -154.31721353
|
||
|
-0.2332 -154.31867567
|
||
|
-0.2831 -154.31973776
|
||
|
-0.3367 -154.32096797
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 100715
|
||
|
* Number of unique alpha determinants 100715
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.353321 GB ] [ VIRT MEM : 39.029224 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11063.831373 s ] [ CPU TIME: 784575.224353 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 720989
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 1.415915161371231
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.2092771165 0.000000 0.228E-02
|
||
|
2 -154.2194598686 0.000000 0.186E-03
|
||
|
3 -154.2197590946 0.000000 0.443E-04
|
||
|
4 -154.2198236167 0.000000 0.413E-05
|
||
|
5 -154.2198366487 0.000000 0.872E-06
|
||
|
6 -154.2198390095 0.000000 0.160E-06
|
||
|
7 -154.2198394209 0.000000 0.217E-07
|
||
|
8 -154.2198394882 0.000000 0.419E-08
|
||
|
9 -154.2198395013 0.000000 0.827E-09
|
||
|
10 -154.2198395039 0.000000 0.146E-09
|
||
|
11 -154.2198395044 0.000000 0.282E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.980206 GB ] [ VIRT MEM : 39.750282 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11483.210359 s ] [ CPU TIME: 813937.795005 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.271297 GB ] [ VIRT MEM : 38.943142 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11483.301739 s ] [ CPU TIME: 813943.979791 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2198395043570
|
||
|
* S^2 of state 1 0.7922920881829861E-12
|
||
|
* Saved determinants 720989
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11499.375621 s ] [ CPU TIME: 814212.839986 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 714919
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11499.377498 s ] [ CPU TIME: 814212.973453 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 714919
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 72
|
||
|
* PT2 Energy denominator -154.2198395043570
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11499.978873 s ] [ CPU TIME: 814253.986745 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 714919
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11499.980759 s ] [ CPU TIME: 814254.120980 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 714919
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 72
|
||
|
* Number of tasks 783367
|
||
|
* Number of fragmented tasks 6688
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 17.19887635532767
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3161719234 0.177E-02 0.5953608495 0.0167962345 1578.3384
|
||
|
4 -154.3166252425 0.131E-02 0.5993390082 0.0168568815 1637.0314
|
||
|
5 -154.3160336074 0.117E-02 0.5953767699 0.0167610409 1885.0544
|
||
|
6 -154.3161814685 0.971E-03 0.5953900246 0.0168190306 1967.6491
|
||
|
7 -154.3159163817 0.845E-03 0.5928759032 0.0167930437 2242.5231
|
||
|
8 -154.3160927746 0.699E-03 0.5943443098 0.0168098750 2426.7934
|
||
|
11 -154.3154250525 0.633E-03 0.5902979179 0.0166879125 2551.2494
|
||
|
13 -154.3158685030 0.583E-03 0.5926900626 0.0167705837 2653.2163
|
||
|
14 -154.3160034771 0.574E-03 0.5941844349 0.0167716397 2785.8201
|
||
|
15 -154.3159459401 0.536E-03 0.5940426128 0.0167558233 2877.3134
|
||
|
17 -154.3161221657 0.572E-03 0.5959202034 0.0167593513 2984.1997
|
||
|
19 -154.3161156893 0.493E-03 0.5961001168 0.0167510934 3197.6934
|
||
|
20 -154.3162818367 0.497E-03 0.5967005039 0.0167903924 3338.6804
|
||
|
24 -154.3161660938 0.417E-03 0.5959063934 0.0167722461 3452.2942
|
||
|
25 -154.3162097271 0.402E-03 0.5962171944 0.0167810302 3481.0544
|
||
|
26 -154.3161335444 0.401E-03 0.5959442073 0.0167637276 3747.9476
|
||
|
28 -154.3161651373 0.376E-03 0.5961421816 0.0167690143 3929.2426
|
||
|
29 -154.3163230098 0.372E-03 0.5967696641 0.0168042254 3966.3144
|
||
|
30 -154.3164770473 0.392E-03 0.5976848399 0.0168323977 4185.1165
|
||
|
32 -154.3164870355 0.374E-03 0.5979540312 0.0168283364 4214.6871
|
||
|
33 -154.3165366400 0.366E-03 0.5981414479 0.0168392406 4283.7597
|
||
|
34 -154.3165912837 0.355E-03 0.5986177133 0.0168443081 4296.7524
|
||
|
35 -154.3167095919 0.365E-03 0.5991572194 0.0168694100 4373.1604
|
||
|
37 -154.3168380855 0.340E-03 0.6000486102 0.0168893637 4531.6625
|
||
|
40 -154.3168650402 0.315E-03 0.6000638847 0.0168970199 4601.2674
|
||
|
41 -154.3168941891 0.304E-03 0.6002516621 0.0169048214 4745.8537
|
||
|
42 -154.3169230008 0.297E-03 0.6005163757 0.0169065593 4885.3494
|
||
|
43 -154.3168497150 0.299E-03 0.6000628907 0.0168947480 4914.8556
|
||
|
44 -154.3168684508 0.290E-03 0.6002815156 0.0168960388 5164.5683
|
||
|
49 -154.3170164198 0.264E-03 0.6011141565 0.0169236869 5269.7304
|
||
|
53 -154.3169861995 0.249E-03 0.6008922213 0.0169196280 5377.4996
|
||
|
56 -154.3169713333 0.256E-03 0.6005598693 0.0169237290 5468.5434
|
||
|
59 -154.3169930524 0.252E-03 0.6008601511 0.0169245637 5555.2204
|
||
|
60 -154.3169514850 0.246E-03 0.6006246429 0.0169163233 5631.3573
|
||
|
65 -154.3169474068 0.253E-03 0.6005221867 0.0169168620 5757.7434
|
||
|
69 -154.3169231161 0.249E-03 0.6005293287 0.0169081311 5789.7986
|
||
|
70 -154.3169332719 0.245E-03 0.6005387497 0.0169110994 5982.5166
|
||
|
73 -154.3169742675 0.241E-03 0.6006960473 0.0169197007 6079.9244
|
||
|
78 -154.3170166459 0.232E-03 0.6008285966 0.0169287551 6092.6644
|
||
|
80 -154.3170270260 0.226E-03 0.6009187106 0.0169294536 6132.0192
|
||
|
81 -154.3170372618 0.223E-03 0.6009233500 0.0169329585 6211.8344
|
||
|
82 -154.3170542191 0.221E-03 0.6009935932 0.0169370361 6228.1225
|
||
|
84 -154.3170154753 0.222E-03 0.6006699274 0.0169328275 6289.0287
|
||
|
85 -154.3170301315 0.220E-03 0.6008619844 0.0169332342 6349.6984
|
||
|
86 -154.3170173309 0.218E-03 0.6007928361 0.0169307860 6415.7146
|
||
|
90 -154.3171202626 0.215E-03 0.6012884846 0.0169523050 6424.6473
|
||
|
91 -154.3170780398 0.209E-03 0.6009835252 0.0169468359 6617.8235
|
||
|
94 -154.3170460367 0.211E-03 0.6009219147 0.0169381212 6831.6957
|
||
|
103 -154.3171156639 0.204E-03 0.6013637767 0.0169499190 6848.9164
|
||
|
104 -154.3170863741 0.204E-03 0.6012716985 0.0169426435 6866.1093
|
||
|
105 -154.3170760642 0.203E-03 0.6012305296 0.0169400226 7189.2237
|
||
|
113 -154.3170641145 0.196E-03 0.6009505124 0.0169420984 7211.2094
|
||
|
117 -154.3170325380 0.191E-03 0.6006290267 0.0169392161 7323.6803
|
||
|
118 -154.3170346014 0.190E-03 0.6005895573 0.0169410314 7326.6132
|
||
|
120 -154.3171371283 0.210E-03 0.6011947253 0.0169594836 7343.1415
|
||
|
122 -154.3170998406 0.204E-03 0.6009224645 0.0169543339 7415.8191
|
||
|
124 -154.3171018001 0.201E-03 0.6008936188 0.0169552975 7540.1316
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 720989
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19043.411660 s ] [ CPU TIME: 1355261.281583 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 714919
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19043.413570 s ] [ CPU TIME: 1355261.419432 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 714919
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 72
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8587862849632359
|
||
|
|
||
|
Summary at N_det = 720989
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.21983950
|
||
|
# PT2 -0.09726230 0.00020079
|
||
|
# rPT2 -0.09564068 0.00019744
|
||
|
#
|
||
|
# E+PT2 -154.31710180 0.00020079
|
||
|
# E+rPT2 -154.31548018 0.00019744
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 720989
|
||
|
N_states = 1
|
||
|
N_sop = 89458
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 7.922920881829861E-013
|
||
|
E = -154.219839504357
|
||
|
Variance = 0.600893618823410
|
||
|
PT norm = 0.130212508900652
|
||
|
PT2 = -9.726229579102774E-002
|
||
|
rPT2 = -9.564067961747851E-002
|
||
|
E+PT2 = -154.317101800148 +/- 2.007852590993311E-004
|
||
|
E+rPT2 = -154.315480183975 +/- 1.974376450941537E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.673008734623
|
||
|
Vee = 148.566352861039
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.018470208490
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1055 -154.32262000
|
||
|
-0.1175 -154.32211260
|
||
|
-0.1344 -154.32046878
|
||
|
-0.1588 -154.31839801
|
||
|
-0.1919 -154.31794380
|
||
|
-0.2332 -154.31892052
|
||
|
-0.2831 -154.31975075
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 175851
|
||
|
* Number of unique alpha determinants 175851
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.004726 GB ] [ VIRT MEM : 44.863724 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 19152.657423 s ] [ CPU TIME: 1362632.836528 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1441999
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 2.715002715587616
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.2198395165 0.000000 0.200E-02
|
||
|
2 -154.2288262034 0.000000 0.194E-03
|
||
|
3 -154.2290794349 0.000000 0.350E-04
|
||
|
4 -154.2291358169 0.000000 0.321E-05
|
||
|
5 -154.2291466015 0.000000 0.897E-06
|
||
|
6 -154.2291489127 0.000000 0.161E-06
|
||
|
7 -154.2291493698 0.000000 0.249E-07
|
||
|
8 -154.2291494450 0.000000 0.492E-08
|
||
|
9 -154.2291494602 0.000000 0.979E-09
|
||
|
10 -154.2291494634 0.000000 0.195E-09
|
||
|
11 -154.2291494640 0.000000 0.396E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 41.562107 GB ] [ VIRT MEM : 46.611313 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20340.674544 s ] [ CPU TIME: 1442111.510460 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.144032 GB ] [ VIRT MEM : 44.998508 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20340.861956 s ] [ CPU TIME: 1442118.375415 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2291494639824
|
||
|
* S^2 of state 1 0.5228456878209511E-12
|
||
|
* Saved determinants 1441999
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20372.534987 s ] [ CPU TIME: 1442603.498014 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1427087
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20372.538400 s ] [ CPU TIME: 1442603.740214 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1427087
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 143
|
||
|
* PT2 Energy denominator -154.2291494639824
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20373.805297 s ] [ CPU TIME: 1442671.921480 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1427087
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 20373.808688 s ] [ CPU TIME: 1442672.162268 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1427087
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 143
|
||
|
* Number of tasks 1545661
|
||
|
* Number of fragmented tasks 7145
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 34.35727354321629
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3166164822 0.117E-02 0.5548961503 0.0148471967 2504.3768
|
||
|
4 -154.3155093995 0.143E-02 0.5475731027 0.0146652997 3002.1867
|
||
|
5 -154.3156137442 0.109E-02 0.5489431172 0.0146494762 3041.3029
|
||
|
6 -154.3171041989 0.181E-02 0.5575426509 0.0149169605 3384.7679
|
||
|
7 -154.3168970872 0.158E-02 0.5572732338 0.0148592047 3663.9680
|
||
|
9 -154.3169561453 0.125E-02 0.5575798738 0.0148605076 3708.3049
|
||
|
11 -154.3168735589 0.101E-02 0.5569240400 0.0148449103 3744.0878
|
||
|
12 -154.3169776828 0.913E-03 0.5571650190 0.0148762088 4228.9958
|
||
|
14 -154.3167934411 0.811E-03 0.5564644619 0.0148350709 4522.6108
|
||
|
15 -154.3170935218 0.814E-03 0.5580934640 0.0148871487 4608.2785
|
||
|
16 -154.3169533502 0.735E-03 0.5576538290 0.0148491975 4632.2006
|
||
|
19 -154.3168677676 0.610E-03 0.5576409749 0.0148217429 5124.5389
|
||
|
20 -154.3167283254 0.596E-03 0.5563245360 0.0148105301 5295.8008
|
||
|
21 -154.3169683540 0.618E-03 0.5579772645 0.0148442546 5450.8857
|
||
|
27 -154.3168205218 0.495E-03 0.5573461975 0.0148102801 5839.8907
|
||
|
28 -154.3167223253 0.487E-03 0.5566304073 0.0147964280 5930.2486
|
||
|
29 -154.3167519373 0.465E-03 0.5567660134 0.0148027399 6509.6537
|
||
|
30 -154.3167568289 0.449E-03 0.5567904593 0.0148057561 6542.8910
|
||
|
32 -154.3169049577 0.430E-03 0.5575489357 0.0148346992 6686.4940
|
||
|
34 -154.3167391804 0.423E-03 0.5566394682 0.0148049552 6993.6625
|
||
|
37 -154.3168035519 0.393E-03 0.5567585585 0.0148237842 7176.5455
|
||
|
41 -154.3167557034 0.387E-03 0.5562040493 0.0148239550 7424.8808
|
||
|
43 -154.3166531688 0.379E-03 0.5556362442 0.0148066856 7583.6346
|
||
|
44 -154.3167051809 0.367E-03 0.5559025953 0.0148176652 7731.4260
|
||
|
47 -154.3167483874 0.346E-03 0.5562062853 0.0148230748 8089.7677
|
||
|
50 -154.3168486749 0.341E-03 0.5567543063 0.0148415028 8100.1307
|
||
|
51 -154.3168676989 0.334E-03 0.5567973343 0.0148463680 8109.4746
|
||
|
52 -154.3170136787 0.359E-03 0.5574942574 0.0148765745 8432.9467
|
||
|
58 -154.3169626293 0.325E-03 0.5572239246 0.0148668022 8474.2257
|
||
|
59 -154.3168949422 0.327E-03 0.5568096478 0.0148557143 8697.1989
|
||
|
63 -154.3169811617 0.305E-03 0.5572792122 0.0148705718 8734.5519
|
||
|
65 -154.3170467787 0.294E-03 0.5577733069 0.0148794881 8793.7248
|
||
|
67 -154.3171532980 0.295E-03 0.5582684457 0.0149013099 9029.5050
|
||
|
71 -154.3170708489 0.285E-03 0.5577590238 0.0148861518 9110.1847
|
||
|
72 -154.3170633858 0.281E-03 0.5577991583 0.0148827934 9286.3619
|
||
|
75 -154.3171543478 0.278E-03 0.5584311809 0.0148962138 9352.5884
|
||
|
77 -154.3171521911 0.276E-03 0.5583255001 0.0148968113 9366.3777
|
||
|
78 -154.3171564488 0.272E-03 0.5583608433 0.0148968485 9752.5618
|
||
|
82 -154.3171444403 0.268E-03 0.5580309127 0.0149013403 9800.8727
|
||
|
85 -154.3172523167 0.267E-03 0.5586042261 0.0149215008 9816.3058
|
||
|
87 -154.3172560590 0.265E-03 0.5587053188 0.0149200542 9972.5460
|
||
|
88 -154.3172702922 0.265E-03 0.5587124644 0.0149244385 9993.7908
|
||
|
89 -154.3172594503 0.263E-03 0.5585829589 0.0149240944 10011.8437
|
||
|
90 -154.3172548470 0.260E-03 0.5584963817 0.0149251811 10013.8048
|
||
|
91 -154.3172608189 0.257E-03 0.5584977774 0.0149268263 10047.0107
|
||
|
92 -154.3172409894 0.255E-03 0.5584832264 0.0149212551 10409.3857
|
||
|
96 -154.3173390631 0.254E-03 0.5591811589 0.0149352763 10427.4317
|
||
|
97 -154.3173672669 0.249E-03 0.5592935690 0.0149416134 10526.9047
|
||
|
100 -154.3173504754 0.245E-03 0.5593502391 0.0149350467 10644.2289
|
||
|
104 -154.3172667804 0.241E-03 0.5588997362 0.0149184239 10709.8021
|
||
|
105 -154.3172319810 0.241E-03 0.5587027012 0.0149118595 10800.0117
|
||
|
107 -154.3172771489 0.239E-03 0.5589688638 0.0149194478 10811.8467
|
||
|
109 -154.3172632781 0.239E-03 0.5589507485 0.0149155137 10832.8492
|
||
|
111 -154.3172805997 0.237E-03 0.5589881506 0.0149202065 10886.5038
|
||
|
112 -154.3172880561 0.235E-03 0.5590675154 0.0149205236 10975.6827
|
||
|
113 -154.3172933879 0.233E-03 0.5591175203 0.0149209253 11190.8094
|
||
|
117 -154.3172922378 0.222E-03 0.5592100152 0.0149176902 11212.8578
|
||
|
118 -154.3173170945 0.221E-03 0.5593476220 0.0149222226 11305.8297
|
||
|
120 -154.3173207441 0.218E-03 0.5594396917 0.0149214536 11316.2457
|
||
|
123 -154.3173313652 0.214E-03 0.5594738930 0.0149229856 11751.1727
|
||
|
127 -154.3173537150 0.209E-03 0.5597041748 0.0149248093 11871.0228
|
||
|
131 -154.3173470933 0.201E-03 0.5595728901 0.0149265601 11975.6820
|
||
|
136 -154.3173488223 0.198E-03 0.5595608978 0.0149269571 12070.5577
|
||
|
137 -154.3173695344 0.197E-03 0.5596827877 0.0149303633 12131.8847
|
||
|
138 -154.3173788838 0.198E-03 0.5598127367 0.0149299207 12163.1877
|
||
|
141 -154.3173771715 0.195E-03 0.5597782033 0.0149303472 12250.1038
|
||
|
142 -154.3173707436 0.193E-03 0.5597290333 0.0149294682 12284.7427
|
||
|
143 -154.3173474927 0.194E-03 0.5595531998 0.0149262854 12335.9917
|
||
|
144 -154.3173112693 0.195E-03 0.5591249280 0.0149252816 12351.5530
|
||
|
145 -154.3173367499 0.195E-03 0.5593073630 0.0149289801 12618.0969
|
||
|
147 -154.3173468583 0.196E-03 0.5593768185 0.0149310813 12704.1286
|
||
|
150 -154.3173782005 0.193E-03 0.5595560356 0.0149367893 12822.7930
|
||
|
151 -154.3173954379 0.192E-03 0.5596103065 0.0149409784 12870.4587
|
||
|
154 -154.3173440888 0.185E-03 0.5593066189 0.0149316859 12893.3647
|
||
|
155 -154.3173448687 0.184E-03 0.5592697437 0.0149330716 13000.3868
|
||
|
156 -154.3173791969 0.186E-03 0.5594531681 0.0149395443 13131.2357
|
||
|
158 -154.3173964077 0.184E-03 0.5595675269 0.0149421519 13149.2604
|
||
|
159 -154.3173693134 0.185E-03 0.5593880111 0.0149377719 13268.4309
|
||
|
163 -154.3173892285 0.183E-03 0.5595084641 0.0149407458 13651.1937
|
||
|
173 -154.3173639274 0.176E-03 0.5593727395 0.0149357025 13681.1197
|
||
|
174 -154.3173765686 0.176E-03 0.5594115018 0.0149388348 13694.8557
|
||
|
176 -154.3173696788 0.175E-03 0.5594020543 0.0149371741 13850.3010
|
||
|
177 -154.3173964394 0.176E-03 0.5595721977 0.0149419192 13938.7390
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 1441999
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34319.545173 s ] [ CPU TIME: 2440293.441429 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1427087
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34319.548681 s ] [ CPU TIME: 2440293.691523 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1427087
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 143
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8717281821630102
|
||
|
|
||
|
Summary at N_det = 1441999
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.22914946
|
||
|
# PT2 -0.08825507 0.00017002
|
||
|
# rPT2 -0.08695560 0.00016752
|
||
|
#
|
||
|
# E+PT2 -154.31740453 0.00017002
|
||
|
# E+rPT2 -154.31610506 0.00016752
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1441999
|
||
|
N_states = 1
|
||
|
N_sop = 148600
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 5.228456878209511E-013
|
||
|
E = -154.229149463982
|
||
|
Variance = 0.559570207799279
|
||
|
PT norm = 0.122245958764959
|
||
|
PT2 = -8.825506624611319E-002
|
||
|
rPT2 = -8.695559535661944E-002
|
||
|
E+PT2 = -154.317404530229 +/- 1.700226448929921E-004
|
||
|
E+rPT2 = -154.316105059339 +/- 1.675192251235586E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.675307907562
|
||
|
Vee = 148.544839411130
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.032972871713
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0956 -154.32236135
|
||
|
-0.1055 -154.32249301
|
||
|
-0.1175 -154.32223194
|
||
|
-0.1344 -154.32101960
|
||
|
-0.1588 -154.31921007
|
||
|
-0.1919 -154.31856394
|
||
|
-0.2332 -154.31920989
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 304853
|
||
|
* Number of unique alpha determinants 304853
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.949608 GB ] [ VIRT MEM : 45.080444 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 34635.641575 s ] [ CPU TIME: 2461534.391236 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 2884028
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 5.216124527156353
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.2291494949 0.000000 0.177E-02
|
||
|
2 -154.2373341458 0.000000 0.178E-03
|
||
|
3 -154.2375499208 0.000000 0.270E-04
|
||
|
4 -154.2375965578 0.000000 0.235E-05
|
||
|
5 -154.2376044580 0.000000 0.742E-06
|
||
|
6 -154.2376062972 0.000000 0.139E-06
|
||
|
7 -154.2376067219 0.000000 0.231E-07
|
||
|
8 -154.2376067958 0.000000 0.487E-08
|
||
|
9 -154.2376068112 0.000000 0.111E-08
|
||
|
10 -154.2376068148 0.000000 0.273E-09
|
||
|
11 -154.2376068157 0.000000 0.654E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.423737 GB ] [ VIRT MEM : 48.943020 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 38075.163038 s ] [ CPU TIME: 2692280.356283 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.587353 GB ] [ VIRT MEM : 45.718887 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 38075.557589 s ] [ CPU TIME: 2692287.276708 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2376068156532
|
||
|
* S^2 of state 1 0.1169125697354262E-11
|
||
|
* Saved determinants 2884028
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 38137.445662 s ] [ CPU TIME: 2693165.865167 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2849704
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 38137.452200 s ] [ CPU TIME: 2693166.328160 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2849704
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 285
|
||
|
* PT2 Energy denominator -154.2376068156532
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 38140.178495 s ] [ CPU TIME: 2693287.052422 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2849704
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 38140.184954 s ] [ CPU TIME: 2693287.510446 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2849704
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 285
|
||
|
* Number of tasks 3057216
|
||
|
* Number of fragmented tasks 7414
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 68.67423526972533
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3152608033 0.793E-03 0.5026497676 0.0128445437 4399.9385
|
||
|
4 -154.3167227125 0.171E-02 0.5121390942 0.0130661172 4485.5005
|
||
|
5 -154.3164562639 0.133E-02 0.5109941385 0.0130177640 5882.8175
|
||
|
8 -154.3169231353 0.898E-03 0.5128270921 0.0131297573 5951.5845
|
||
|
9 -154.3172740127 0.868E-03 0.5157431495 0.0131698864 6229.3579
|
||
|
12 -154.3171477793 0.701E-03 0.5156406719 0.0131291530 6418.6244
|
||
|
13 -154.3171675997 0.644E-03 0.5161912484 0.0131246741 6534.5624
|
||
|
14 -154.3171219416 0.593E-03 0.5154156922 0.0131315080 7252.3293
|
||
|
17 -154.3173457084 0.554E-03 0.5164486726 0.0131807623 7379.3544
|
||
|
18 -154.3171981888 0.543E-03 0.5153941203 0.0131606221 7517.6805
|
||
|
19 -154.3173093210 0.525E-03 0.5159929324 0.0131832970 9521.0904
|
||
|
27 -154.3178869733 0.464E-03 0.5190218820 0.0132968907 10565.6515
|
||
|
32 -154.3178641004 0.410E-03 0.5187362843 0.0132992497 11974.5204
|
||
|
43 -154.3181068783 0.387E-03 0.5209711707 0.0133213653 12960.5096
|
||
|
55 -154.3179859792 0.362E-03 0.5205749617 0.0132940133 13020.0398
|
||
|
56 -154.3178898272 0.369E-03 0.5200052679 0.0132781879 13133.8496
|
||
|
58 -154.3179371024 0.361E-03 0.5201709629 0.0132896937 13153.5794
|
||
|
59 -154.3179829064 0.358E-03 0.5205238324 0.0132952579 13325.5797
|
||
|
61 -154.3181061082 0.365E-03 0.5213336852 0.0133149374 13359.0919
|
||
|
63 -154.3181956551 0.369E-03 0.5219187500 0.0133290176 13690.4255
|
||
|
68 -154.3181350131 0.364E-03 0.5218729727 0.0133126222 13795.2214
|
||
|
69 -154.3181912245 0.363E-03 0.5222360358 0.0133211577 13983.4258
|
||
|
70 -154.3182037981 0.358E-03 0.5223099784 0.0133241593 14160.1664
|
||
|
71 -154.3181953566 0.353E-03 0.5223516484 0.0133203657 14189.1987
|
||
|
74 -154.3182710088 0.343E-03 0.5228922310 0.0133301291 14244.6566
|
||
|
75 -154.3182266789 0.341E-03 0.5226702644 0.0133216786 14444.3894
|
||
|
76 -154.3181787949 0.340E-03 0.5223888512 0.0133138144 14490.6054
|
||
|
77 -154.3181249868 0.337E-03 0.5219495729 0.0133069182 14641.1225
|
||
|
78 -154.3181296177 0.332E-03 0.5219985481 0.0133071891 14700.9333
|
||
|
80 -154.3181560159 0.325E-03 0.5220811684 0.0133132238 15205.4744
|
||
|
84 -154.3181433522 0.323E-03 0.5219191326 0.0133113335 15340.4216
|
||
|
87 -154.3181671002 0.312E-03 0.5220446753 0.0133155246 16207.4479
|
||
|
89 -154.3181807116 0.303E-03 0.5221290145 0.0133179994 16372.3476
|
||
|
96 -154.3181480020 0.286E-03 0.5220452280 0.0133100003 16407.6463
|
||
|
98 -154.3182046976 0.285E-03 0.5223722155 0.0133200827 16492.3916
|
||
|
104 -154.3181802749 0.275E-03 0.5223014221 0.0133141488 16665.9899
|
||
|
105 -154.3182058873 0.274E-03 0.5223909201 0.0133202086 16671.6955
|
||
|
106 -154.3182584484 0.276E-03 0.5226743982 0.0133300406 16792.6884
|
||
|
107 -154.3182220188 0.276E-03 0.5224885198 0.0133230592 16814.9226
|
||
|
108 -154.3182532236 0.275E-03 0.5226114720 0.0133302742 16830.7407
|
||
|
109 -154.3182636435 0.273E-03 0.5225942186 0.0133335702 17009.2124
|
||
|
110 -154.3182507871 0.270E-03 0.5226062700 0.0133293088 17037.2714
|
||
|
111 -154.3182272457 0.269E-03 0.5225259873 0.0133240694 17148.5894
|
||
|
112 -154.3182600699 0.268E-03 0.5227292883 0.0133297319 17322.3306
|
||
|
113 -154.3182329662 0.267E-03 0.5225039333 0.0133263355 17358.4894
|
||
|
115 -154.3182244815 0.261E-03 0.5225631456 0.0133223188 17414.5616
|
||
|
116 -154.3182008109 0.260E-03 0.5224451817 0.0133177475 17630.0525
|
||
|
120 -154.3181724637 0.253E-03 0.5223148094 0.0133125503 17788.3174
|
||
|
123 -154.3182600980 0.253E-03 0.5227986115 0.0133285245 17852.5991
|
||
|
124 -154.3182627616 0.251E-03 0.5227607241 0.0133308174 18056.9025
|
||
|
125 -154.3182496132 0.249E-03 0.5226627156 0.0133287113 18088.6335
|
||
|
126 -154.3182379133 0.247E-03 0.5226101670 0.0133262063 18252.2586
|
||
|
127 -154.3182608801 0.246E-03 0.5227726195 0.0133293933 18319.4853
|
||
|
128 -154.3182751532 0.245E-03 0.5228697186 0.0133320607 18439.3526
|
||
|
129 -154.3183006662 0.244E-03 0.5230163137 0.0133366351 18689.4713
|
||
|
136 -154.3183289365 0.234E-03 0.5231105641 0.0133419432 18863.8466
|
||
|
137 -154.3183236716 0.233E-03 0.5231480170 0.0133398606 18915.3025
|
||
|
139 -154.3183377251 0.230E-03 0.5231882629 0.0133432706 19049.3344
|
||
|
141 -154.3183560950 0.227E-03 0.5232231235 0.0133490314 19104.1580
|
||
|
142 -154.3183878856 0.228E-03 0.5233756423 0.0133555460 19287.7434
|
||
|
143 -154.3183986467 0.227E-03 0.5234395185 0.0133577927 19323.9914
|
||
|
144 -154.3184333522 0.228E-03 0.5236592216 0.0133634652 19520.4135
|
||
|
148 -154.3183516179 0.226E-03 0.5232473473 0.0133480214 19578.8384
|
||
|
149 -154.3183463050 0.224E-03 0.5232660081 0.0133461651 19620.9144
|
||
|
150 -154.3183515711 0.223E-03 0.5232786339 0.0133474046 19656.2785
|
||
|
152 -154.3183960316 0.224E-03 0.5235434714 0.0133548538 19772.8974
|
||
|
154 -154.3183744863 0.219E-03 0.5234674628 0.0133498882 20004.3224
|
||
|
155 -154.3183548416 0.219E-03 0.5233539290 0.0133463126 20202.5424
|
||
|
157 -154.3183558970 0.217E-03 0.5233517503 0.0133464528 20500.6454
|
||
|
160 -154.3183483967 0.213E-03 0.5233243210 0.0133445861 20862.3848
|
||
|
169 -154.3183515449 0.206E-03 0.5231600843 0.0133498474 20864.5154
|
||
|
170 -154.3183414758 0.205E-03 0.5230980270 0.0133481033 20891.0605
|
||
|
171 -154.3183416713 0.204E-03 0.5230823790 0.0133483483 20964.5019
|
||
|
172 -154.3183248500 0.204E-03 0.5229042808 0.0133472065 21067.9437
|
||
|
174 -154.3183210798 0.202E-03 0.5228572050 0.0133467609 21082.0544
|
||
|
175 -154.3183130797 0.201E-03 0.5228260572 0.0133449319 21382.2648
|
||
|
179 -154.3182808093 0.197E-03 0.5226189523 0.0133396733 21480.2364
|
||
|
181 -154.3183055629 0.196E-03 0.5227769666 0.0133434672 22682.4054
|
||
|
207 -154.3183627791 0.184E-03 0.5231674967 0.0133527602 22689.5624
|
||
|
209 -154.3183386101 0.183E-03 0.5230204754 0.0133487991 22987.8034
|
||
|
213 -154.3183976665 0.186E-03 0.5233336427 0.0133596609 23100.1286
|
||
|
216 -154.3184293729 0.187E-03 0.5234830113 0.0133660457 23116.6475
|
||
|
217 -154.3184273614 0.186E-03 0.5234881108 0.0133652788 23190.6675
|
||
|
218 -154.3184220695 0.185E-03 0.5234371246 0.0133647726 23332.6215
|
||
|
222 -154.3184250548 0.182E-03 0.5234989060 0.0133643609 23340.0175
|
||
|
226 -154.3184494292 0.183E-03 0.5236859332 0.0133674530 23558.7360
|
||
|
227 -154.3184475038 0.183E-03 0.5236897652 0.0133667918 23598.7757
|
||
|
229 -154.3184504163 0.180E-03 0.5237057148 0.0133674673 23636.9136
|
||
|
231 -154.3184709740 0.181E-03 0.5237952350 0.0133716433 23991.5124
|
||
|
234 -154.3184582243 0.179E-03 0.5236844907 0.0133702122 23999.2297
|
||
|
240 -154.3184692370 0.176E-03 0.5238464618 0.0133695618 24214.1874
|
||
|
244 -154.3184765148 0.173E-03 0.5239221244 0.0133699289 24356.1555
|
||
|
248 -154.3184506986 0.171E-03 0.5237818748 0.0133650986 24511.7912
|
||
|
251 -154.3184363058 0.170E-03 0.5237106671 0.0133620909 24587.6484
|
||
|
254 -154.3184340261 0.168E-03 0.5236697112 0.0133622640 24725.4986
|
||
|
257 -154.3184479154 0.168E-03 0.5236928070 0.0133664905 24747.9715
|
||
|
258 -154.3184539208 0.167E-03 0.5236985479 0.0133681214 24896.0404
|
||
|
259 -154.3184662056 0.167E-03 0.5237986745 0.0133696721 24963.9834
|
||
|
260 -154.3184551919 0.167E-03 0.5237254693 0.0133679027 24967.0794
|
||
|
261 -154.3184312956 0.168E-03 0.5235811878 0.0133637201 25148.2634
|
||
|
265 -154.3184165921 0.166E-03 0.5234792330 0.0133615831 25191.2615
|
||
|
266 -154.3184071088 0.166E-03 0.5234418396 0.0133595818 25209.2465
|
||
|
268 -154.3183793685 0.166E-03 0.5233068609 0.0133537267 25230.9844
|
||
|
269 -154.3183790319 0.165E-03 0.5232966542 0.0133539080 25314.6275
|
||
|
270 -154.3183937763 0.165E-03 0.5233739905 0.0133567757 25615.9995
|
||
|
276 -154.3183659244 0.163E-03 0.5232189558 0.0133517709 25785.7064
|
||
|
281 -154.3183711885 0.160E-03 0.5232648325 0.0133521281 25788.1507
|
||
|
282 -154.3183773392 0.160E-03 0.5233055070 0.0133530595 25799.8756
|
||
|
287 -154.3183631223 0.158E-03 0.5231890478 0.0133512516 25883.6712
|
||
|
290 -154.3183994926 0.158E-03 0.5233844145 0.0133583186 25999.3633
|
||
|
293 -154.3183813459 0.156E-03 0.5232424393 0.0133558391 26081.1630
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 2884028
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 64236.092581 s ] [ CPU TIME: 4562040.408775 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2849704
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 64236.099038 s ] [ CPU TIME: 4562040.866683 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2849704
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 285
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8826234355400049
|
||
|
|
||
|
Summary at N_det = 2884028
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.23760682
|
||
|
# PT2 -0.08077678 0.00015590
|
||
|
# rPT2 -0.07971218 0.00015384
|
||
|
#
|
||
|
# E+PT2 -154.31838360 0.00015590
|
||
|
# E+rPT2 -154.31731900 0.00015384
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 2884028
|
||
|
N_states = 1
|
||
|
N_sop = 249369
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.169125697354262E-012
|
||
|
E = -154.237606815653
|
||
|
Variance = 0.523285829270354
|
||
|
PT norm = 0.115566369303503
|
||
|
PT2 = -8.077678253157379E-002
|
||
|
rPT2 = -7.971217968336337E-002
|
||
|
E+PT2 = -154.318383598185 +/- 1.558952859421075E-004
|
||
|
E+rPT2 = -154.317318995337 +/- 1.538406539026143E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.679004586395
|
||
|
Vee = 148.525837867519
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.047213742486
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0870 -154.33067809
|
||
|
-0.0956 -154.32627041
|
||
|
-0.1055 -154.32471658
|
||
|
-0.1175 -154.32372182
|
||
|
-0.1344 -154.32228572
|
||
|
-0.1588 -154.32040078
|
||
|
-0.1919 -154.31948639
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 536986
|
||
|
* Number of unique alpha determinants 536986
|
||
|
|
||
|
.. >>>>> [ RES MEM : 44.755699 GB ] [ VIRT MEM : 50.573395 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 65322.531515 s ] [ CPU TIME: 4635076.056740 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 5768063
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 10.10027584061027
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.2376068220 0.000000 0.161E-02
|
||
|
2 -154.2452977963 0.000000 0.168E-03
|
||
|
3 -154.2454998997 0.000000 0.232E-04
|
||
|
4 -154.2455419659 0.000000 0.212E-05
|
||
|
5 -154.2455489223 0.000000 0.683E-06
|
||
|
6 -154.2455506416 0.000000 0.136E-06
|
||
|
7 -154.2455510646 0.000000 0.241E-07
|
||
|
8 -154.2455511475 0.000000 0.508E-08
|
||
|
9 -154.2455511650 0.000000 0.129E-08
|
||
|
10 -154.2455511693 0.000000 0.386E-09
|
||
|
11 -154.2455511705 0.000000 0.954E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 50.342274 GB ] [ VIRT MEM : 56.934452 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 77316.068747 s ] [ CPU TIME: 5440742.987029 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 44.497631 GB ] [ VIRT MEM : 50.315296 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 77316.791925 s ] [ CPU TIME: 5440749.999938 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2455511704846
|
||
|
* S^2 of state 1 0.2311014119553143E-11
|
||
|
* Saved determinants 5768063
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 77440.324639 s ] [ CPU TIME: 5442443.328118 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5694471
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 77440.337701 s ] [ CPU TIME: 5442444.266919 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5694471
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.2455511704846
|
||
|
|
||
|
.. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 77445.520827 s ] [ CPU TIME: 5442626.568668 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5694471
|
||
|
|
||
|
.. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 77445.533277 s ] [ CPU TIME: 5442626.581032 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5694471
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 5968656
|
||
|
* Number of fragmented tasks 7750
|
||
|
* Number of threads for PT2 65
|
||
|
* Memory (Gb) 124.0590222782269
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3175212500 0.175E-02 0.4778694936 0.0115739282 6702.5672
|
||
|
4 -154.3183577411 0.150E-02 0.4819719477 0.0117457093 6893.7286
|
||
|
5 -154.3176861278 0.138E-02 0.4786033105 0.0116309193 7854.5554
|
||
|
6 -154.3178903714 0.113E-02 0.4791552821 0.0116842059 8420.7592
|
||
|
7 -154.3178952430 0.962E-03 0.4797851570 0.0116650611 9221.7663
|
||
|
8 -154.3178195738 0.843E-03 0.4790630275 0.0116573712 11567.6482
|
||
|
14 -154.3176237547 0.595E-03 0.4788546265 0.0116055602 11867.9272
|
||
|
17 -154.3174297811 0.518E-03 0.4771401517 0.0115797220 12099.8263
|
||
|
18 -154.3174644550 0.490E-03 0.4773964019 0.0115852952 12468.4082
|
||
|
19 -154.3175953775 0.504E-03 0.4783625629 0.0116027632 15067.7320
|
||
|
27 -154.3179856566 0.566E-03 0.4811342831 0.0116581770 15559.4087
|
||
|
28 -154.3179486429 0.547E-03 0.4808591647 0.0116530404 15867.7777
|
||
|
29 -154.3181255652 0.547E-03 0.4820372015 0.0116805186 16456.3961
|
||
|
30 -154.3181281244 0.524E-03 0.4821840525 0.0116780843 17195.1980
|
||
|
34 -154.3183025166 0.477E-03 0.4834397955 0.0117051947 18011.1468
|
||
|
39 -154.3184448602 0.449E-03 0.4844108395 0.0117266996 18167.0552
|
||
|
41 -154.3187166422 0.499E-03 0.4857450230 0.0117786481 19852.0858
|
||
|
43 -154.3186643619 0.478E-03 0.4854617662 0.0117701647 20278.2441
|
||
|
44 -154.3186951210 0.468E-03 0.4857589493 0.0117731175 20483.3727
|
||
|
46 -154.3186606502 0.462E-03 0.4855873582 0.0117675190 21330.5298
|
||
|
54 -154.3187266505 0.438E-03 0.4860881228 0.0117790779 21429.2709
|
||
|
55 -154.3186896506 0.432E-03 0.4858304132 0.0117732903 21476.0633
|
||
|
56 -154.3186285958 0.428E-03 0.4853770926 0.0117641143 21739.4964
|
||
|
59 -154.3186663826 0.412E-03 0.4854263975 0.0117744099 21782.2924
|
||
|
60 -154.3186921062 0.406E-03 0.4855813516 0.0117780148 22038.7004
|
||
|
63 -154.3188336386 0.408E-03 0.4865008027 0.0118006780 22373.4825
|
||
|
65 -154.3188667200 0.395E-03 0.4867490482 0.0118058152 22609.5881
|
||
|
67 -154.3187858015 0.389E-03 0.4861483251 0.0117936991 22671.2532
|
||
|
68 -154.3188064008 0.383E-03 0.4864509545 0.0117940790 22854.0438
|
||
|
70 -154.3188551354 0.375E-03 0.4866372139 0.0118049412 22907.2855
|
||
|
71 -154.3188471062 0.370E-03 0.4865382382 0.0118053056 23519.4080
|
||
|
74 -154.3188716424 0.362E-03 0.4868839182 0.0118049496 23645.7124
|
||
|
75 -154.3190086733 0.386E-03 0.4876338193 0.0118308176 23886.8239
|
||
|
77 -154.3190254698 0.376E-03 0.4877783082 0.0118330499 23962.1638
|
||
|
78 -154.3190610805 0.373E-03 0.4880291044 0.0118385660 24226.9841
|
||
|
80 -154.3191040109 0.369E-03 0.4882475333 0.0118471559 24519.3655
|
||
|
82 -154.3192164890 0.370E-03 0.4888746400 0.0118669219 24597.1701
|
||
|
83 -154.3191878871 0.368E-03 0.4888197309 0.0118597423 24806.5486
|
||
|
84 -154.3191688945 0.364E-03 0.4887292686 0.0118558334 26287.3093
|
||
|
96 -154.3192658475 0.341E-03 0.4894865169 0.0118698274 26458.5779
|
||
|
97 -154.3192135246 0.341E-03 0.4892113573 0.0118600381 26622.7036
|
||
|
98 -154.3191581989 0.342E-03 0.4888578080 0.0118509803 26680.3968
|
||
|
101 -154.3191602930 0.339E-03 0.4888876040 0.0118510804 26773.6772
|
||
|
103 -154.3191346344 0.333E-03 0.4886814886 0.0118478607 26984.8764
|
||
|
104 -154.3191437640 0.330E-03 0.4887340669 0.0118497879 27009.6082
|
||
|
105 -154.3192058259 0.333E-03 0.4891081753 0.0118604306 27601.9432
|
||
|
107 -154.3192576323 0.334E-03 0.4894380813 0.0118684060 27618.9380
|
||
|
110 -154.3192873538 0.326E-03 0.4895074172 0.0118762246 27770.2672
|
||
|
112 -154.3192766640 0.320E-03 0.4895593185 0.0118718135 27874.6805
|
||
|
113 -154.3193180135 0.320E-03 0.4898531430 0.0118778838 27943.8766
|
||
|
114 -154.3193368662 0.318E-03 0.4899926574 0.0118807138 28346.8972
|
||
|
115 -154.3193339436 0.314E-03 0.4899871802 0.0118796768 28383.4785
|
||
|
118 -154.3192745862 0.308E-03 0.4895795874 0.0118703760 28441.0406
|
||
|
119 -154.3192979982 0.306E-03 0.4897354848 0.0118740317 28604.6296
|
||
|
120 -154.3192794577 0.304E-03 0.4896112235 0.0118714344 28976.4576
|
||
|
123 -154.3193635435 0.303E-03 0.4899367632 0.0118905159 29424.3755
|
||
|
125 -154.3193316691 0.301E-03 0.4896430584 0.0118869566 29520.7758
|
||
|
126 -154.3193267740 0.299E-03 0.4895856248 0.0118867832 29599.8983
|
||
|
127 -154.3193787884 0.301E-03 0.4898831220 0.0118964881 30179.4373
|
||
|
131 -154.3193068178 0.292E-03 0.4894962397 0.0118825813 30312.2198
|
||
|
134 -154.3192885482 0.287E-03 0.4893389356 0.0118812359 30535.6162
|
||
|
135 -154.3192694715 0.285E-03 0.4891912673 0.0118785776 30539.2634
|
||
|
137 -154.3192803919 0.283E-03 0.4892365951 0.0118811507 30696.8814
|
||
|
138 -154.3192593919 0.282E-03 0.4890687970 0.0118782408 30701.5084
|
||
|
139 -154.3192503914 0.280E-03 0.4889969875 0.0118769926 30814.1003
|
||
|
140 -154.3192266091 0.279E-03 0.4888410151 0.0118729942 30965.5609
|
||
|
142 -154.3192383700 0.273E-03 0.4888823782 0.0118756389 31070.7048
|
||
|
143 -154.3192220103 0.272E-03 0.4887899720 0.0118730219 31208.7097
|
||
|
144 -154.3192066066 0.270E-03 0.4886894055 0.0118705331 31657.9477
|
||
|
145 -154.3191923616 0.269E-03 0.4885966853 0.0118680682 31778.6134
|
||
|
149 -154.3192363099 0.261E-03 0.4889134858 0.0118746615 31921.6947
|
||
|
151 -154.3191877730 0.260E-03 0.4886197181 0.0118664912 33075.9072
|
||
|
159 -154.3191998824 0.248E-03 0.4886799466 0.0118687511 33169.8182
|
||
|
160 -154.3191745903 0.248E-03 0.4885253348 0.0118646206 33312.1293
|
||
|
162 -154.3192134738 0.246E-03 0.4887376996 0.0118715703 33381.7842
|
||
|
163 -154.3192537344 0.248E-03 0.4889218243 0.0118801298 33465.3498
|
||
|
165 -154.3192129641 0.247E-03 0.4886278198 0.0118738603 33741.9742
|
||
|
168 -154.3192117761 0.244E-03 0.4886448792 0.0118734308 33780.1751
|
||
|
169 -154.3192572627 0.246E-03 0.4889316313 0.0118810956 33891.0864
|
||
|
170 -154.3192725124 0.245E-03 0.4889924343 0.0118846287 34184.0277
|
||
|
171 -154.3192409390 0.246E-03 0.4888209423 0.0118788604 34191.8463
|
||
|
172 -154.3192287164 0.245E-03 0.4887769385 0.0118762630 34323.7040
|
||
|
174 -154.3192691905 0.243E-03 0.4890024249 0.0118838413 34558.6362
|
||
|
175 -154.3192648043 0.242E-03 0.4889580085 0.0118833891 34820.6054
|
||
|
177 -154.3193112751 0.242E-03 0.4891994087 0.0118919194 34907.5934
|
||
|
181 -154.3192848745 0.238E-03 0.4890249706 0.0118877276 35449.7522
|
||
|
186 -154.3192957064 0.235E-03 0.4890282307 0.0118909247 35481.4102
|
||
|
187 -154.3192748748 0.235E-03 0.4889257521 0.0118867949 35639.9618
|
||
|
190 -154.3193211264 0.233E-03 0.4892211715 0.0118942178 35816.9088
|
||
|
192 -154.3192830587 0.232E-03 0.4890044551 0.0118875377 35974.3744
|
||
|
194 -154.3192675185 0.230E-03 0.4889273429 0.0118847036 37157.6445
|
||
|
213 -154.3192483711 0.221E-03 0.4889196043 0.0118797679 37246.7954
|
||
|
214 -154.3192598795 0.220E-03 0.4890026853 0.0118815630 37259.2405
|
||
|
215 -154.3192716966 0.219E-03 0.4890875897 0.0118834447 37589.1596
|
||
|
216 -154.3192590888 0.219E-03 0.4890105292 0.0118813407 37661.9037
|
||
|
218 -154.3192699480 0.218E-03 0.4890737239 0.0118831035 38094.2412
|
||
|
223 -154.3192581312 0.216E-03 0.4890025932 0.0118812602 39236.9732
|
||
|
237 -154.3193028367 0.204E-03 0.4892040294 0.0118905074 39309.4873
|
||
|
239 -154.3193336993 0.205E-03 0.4893686609 0.0118962256 39347.8502
|
||
|
242 -154.3193408765 0.204E-03 0.4893840423 0.0118980332 39375.3562
|
||
|
244 -154.3193410676 0.203E-03 0.4893674900 0.0118981958 39400.6663
|
||
|
245 -154.3193337113 0.202E-03 0.4893296750 0.0118968784 39553.0556
|
||
|
247 -154.3193497691 0.201E-03 0.4894351110 0.0118993592 39703.2852
|
||
|
250 -154.3193273826 0.199E-03 0.4892773796 0.0118958492 39738.0872
|
||
|
251 -154.3193302133 0.198E-03 0.4892864555 0.0118965317 39898.3535
|
||
|
252 -154.3193045861 0.196E-03 0.4891040828 0.0118927626 39926.0626
|
||
|
253 -154.3193174285 0.196E-03 0.4891755101 0.0118950034 39928.3020
|
||
|
254 -154.3193163154 0.195E-03 0.4891884922 0.0118942764 40177.8522
|
||
|
255 -154.3192996317 0.195E-03 0.4890830628 0.0118916882 40597.2675
|
||
|
260 -154.3193130540 0.193E-03 0.4891320660 0.0118948576 40604.2634
|
||
|
263 -154.3193029438 0.192E-03 0.4890634360 0.0118932677 40750.3386
|
||
|
264 -154.3192997483 0.192E-03 0.4890457786 0.0118926494 40897.6251
|
||
|
266 -154.3192779857 0.191E-03 0.4888790565 0.0118897860 41119.7860
|
||
|
270 -154.3193079478 0.189E-03 0.4890373179 0.0118952492 41169.5412
|
||
|
272 -154.3193064275 0.187E-03 0.4890100103 0.0118953133 41362.5967
|
||
|
275 -154.3192973169 0.187E-03 0.4889221053 0.0118947435 41570.0619
|
||
|
276 -154.3193151599 0.187E-03 0.4890208249 0.0118981184 41894.8492
|
||
|
280 -154.3193216693 0.186E-03 0.4890741173 0.0118987901 41935.8679
|
||
|
286 -154.3192993729 0.181E-03 0.4889970527 0.0118939038 42027.0864
|
||
|
287 -154.3192916554 0.181E-03 0.4889450913 0.0118928256 42094.6911
|
||
|
288 -154.3193009729 0.180E-03 0.4889923284 0.0118945351 42096.6463
|
||
|
289 -154.3193160257 0.180E-03 0.4890317326 0.0118987243 42569.9940
|
||
|
293 -154.3192813390 0.179E-03 0.4888421780 0.0118923698 42617.7772
|
||
|
297 -154.3192800110 0.178E-03 0.4888252396 0.0118925558 42989.6758
|
||
|
300 -154.3192768347 0.176E-03 0.4888157783 0.0118918059 43191.8156
|
||
|
304 -154.3192541652 0.174E-03 0.4886984710 0.0118873733 44220.1716
|
||
|
319 -154.3192950125 0.176E-03 0.4889050748 0.0118950801 44603.4796
|
||
|
329 -154.3192647563 0.173E-03 0.4887593911 0.0118891779 44713.7370
|
||
|
331 -154.3192465871 0.172E-03 0.4886569679 0.0118860347 45011.0899
|
||
|
342 -154.3192754431 0.168E-03 0.4888358835 0.0118909849 45369.7850
|
||
|
344 -154.3192755188 0.167E-03 0.4888539368 0.0118906947 45457.8858
|
||
|
350 -154.3192926051 0.166E-03 0.4889739679 0.0118932224 45627.4133
|
||
|
352 -154.3193016547 0.165E-03 0.4890203725 0.0118952261 45779.7959
|
||
|
356 -154.3192900920 0.164E-03 0.4889612734 0.0118930370 45840.7632
|
||
|
357 -154.3192904540 0.163E-03 0.4889687001 0.0118930528 46062.1437
|
||
|
360 -154.3193046633 0.162E-03 0.4890517026 0.0118953679 46432.0073
|
||
|
371 -154.3192950038 0.157E-03 0.4889454270 0.0118944137 46512.7813
|
||
|
372 -154.3192870948 0.157E-03 0.4888863216 0.0118932919 46802.7676
|
||
|
375 -154.3192847411 0.156E-03 0.4888597093 0.0118930301 46875.2663
|
||
|
378 -154.3192764195 0.154E-03 0.4887957861 0.0118916931 46909.0013
|
||
|
379 -154.3192664350 0.154E-03 0.4887438633 0.0118898586 47009.8526
|
||
|
382 -154.3192680543 0.154E-03 0.4887546561 0.0118900526 47059.5216
|
||
|
383 -154.3192547856 0.154E-03 0.4886654496 0.0118879931 47129.3071
|
||
|
385 -154.3192586388 0.153E-03 0.4886921719 0.0118885316 47342.2176
|
||
|
387 -154.3192750951 0.152E-03 0.4888311886 0.0118904257 47501.5992
|
||
|
388 -154.3192849186 0.152E-03 0.4888898780 0.0118921455 47557.7396
|
||
|
393 -154.3192722027 0.150E-03 0.4887924163 0.0118902302 47808.4073
|
||
|
395 -154.3192743840 0.149E-03 0.4887880854 0.0118909787 47820.5275
|
||
|
398 -154.3192788744 0.148E-03 0.4888132491 0.0118917640 48084.5512
|
||
|
405 -154.3192736506 0.147E-03 0.4887796429 0.0118905746 48363.2742
|
||
|
406 -154.3192800224 0.147E-03 0.4888267883 0.0118914417 49272.8138
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 5768063
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 126745.792715 s ] [ CPU TIME: 8634314.826923 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5694471
|
||
|
|
||
|
.. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 126745.805125 s ] [ CPU TIME: 8634314.839248 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5694471
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8928921601105305
|
||
|
|
||
|
Summary at N_det = 5768063
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -154.24555117
|
||
|
# PT2 -0.07372134 0.00014463
|
||
|
# rPT2 -0.07285498 0.00014293
|
||
|
#
|
||
|
# E+PT2 -154.31927251 0.00014463
|
||
|
# E+rPT2 -154.31840615 0.00014293
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5768063
|
||
|
N_states = 1
|
||
|
N_sop = 425459
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.311014119553143E-012
|
||
|
E = -154.245551170485
|
||
|
Variance = 0.488716628300529
|
||
|
PT norm = 0.109048479349665
|
||
|
PT2 = -7.372133806142618E-002
|
||
|
rPT2 = -7.285497792971099E-002
|
||
|
E+PT2 = -154.319272508546 +/- 1.446329118693909E-004
|
||
|
E+rPT2 = -154.318406148414 +/- 1.429332114587294E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8683461607372
|
||
|
Ven = -555.685238426130
|
||
|
Vee = 148.509294841421
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.062046253487
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0797 -154.32995671
|
||
|
-0.0870 -154.33030932
|
||
|
-0.0956 -154.32779470
|
||
|
-0.1055 -154.32620159
|
||
|
-0.1175 -154.32500076
|
||
|
-0.1344 -154.32348341
|
||
|
-0.1588 -154.32156516
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 930900
|
||
|
* Number of unique alpha determinants 930900
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.958454 GB ] [ VIRT MEM : 64.146851 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 130674.759390 s ] [ CPU TIME: 8902418.986738 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 11536131
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 19.54752582684159
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -154.2455511763 0.000000 0.153E-02
|
||
|
2 -154.2531425955 0.000000 0.175E-03
|
||
|
3 -154.2533440114 0.000000 0.214E-04
|
||
|
4 -154.2533846647 0.000000 0.197E-05
|
||
|
5 -154.2533908812 0.000000 0.634E-06
|
||
|
6 -154.2533924220 0.000000 0.131E-06
|
||
|
7 -154.2533928158 0.000000 0.353E-07
|
||
|
8 -154.2533929160 0.000000 0.109E-07
|
||
|
9 -154.2533929492 0.000000 0.278E-08
|
||
|
10 -154.2533929590 0.000000 0.832E-09
|
||
|
11 -154.2533929617 0.000000 0.291E-09
|
||
|
12 -154.2533929625 0.000000 0.946E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 69.924606 GB ] [ VIRT MEM : 78.147293 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 177802.084038 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 57.719753 GB ] [ VIRT MEM : 64.909973 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 177803.647296 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2533929625444
|
||
|
* S^2 of state 1 0.1299091861607025E-10
|
||
|
* Saved determinants 11536131
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 178055.977510 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 11381389
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 178056.003268 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 11381389
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.2533929625444
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 178067.300059 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 11381389
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 178067.325219 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 11381389
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 11662061
|
||
|
* Number of fragmented tasks 8009
|
||
|
* Number of threads for PT2 28
|
||
|
* Memory (Gb) 108.1120297537371
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3217606705 0.103E-02 0.4655081300 0.0107096470 13159.8632
|
||
|
4 -154.3206967547 0.135E-02 0.4568716788 0.0105846376 14432.5545
|
||
|
5 -154.3209879510 0.108E-02 0.4585252044 0.0106320943 15317.1804
|
||
|
6 -154.3207629227 0.904E-03 0.4576617614 0.0105885888 17066.7074
|
||
|
7 -154.3204312270 0.818E-03 0.4547327082 0.0105484076 18723.1693
|
||
|
8 -154.3207642955 0.820E-03 0.4567300774 0.0106033872 19875.1212
|
||
|
9 -154.3209688428 0.730E-03 0.4573880227 0.0106499099 21592.8979
|
||
|
10 -154.3206314600 0.746E-03 0.4545778025 0.0106120283 21893.7070
|
||
|
11 -154.3209088931 0.700E-03 0.4562156737 0.0106623389 22352.4689
|
||
|
12 -154.3204113027 0.817E-03 0.4527997415 0.0105848622 23910.4975
|
||
|
13 -154.3201412359 0.799E-03 0.4510995787 0.0105416690 24093.4029
|
||
|
14 -154.3201332157 0.739E-03 0.4509169038 0.0105428833 25308.9755
|
||
|
15 -154.3198851251 0.732E-03 0.4494472794 0.0105011308 26760.9728
|
||
|
16 -154.3199418990 0.691E-03 0.4494663218 0.0105177837 27059.3423
|
||
|
18 -154.3198164821 0.721E-03 0.4496660950 0.0104751856 27797.3760
|
||
|
19 -154.3194845627 0.760E-03 0.4474658482 0.0104236936 28913.7891
|
||
|
20 -154.3198200425 0.807E-03 0.4495334250 0.0104783269 30455.2762
|
||
|
22 -154.3199993107 0.767E-03 0.4507258824 0.0105072724 31333.4221
|
||
|
24 -154.3198690684 0.716E-03 0.4498215755 0.0104878274 31983.1171
|
||
|
26 -154.3200240988 0.688E-03 0.4510437248 0.0105103576 32152.0211
|
||
|
27 -154.3201392000 0.672E-03 0.4518934786 0.0105257171 34287.8355
|
||
|
28 -154.3201153937 0.654E-03 0.4519156254 0.0105194203 35172.8227
|
||
|
29 -154.3200334884 0.636E-03 0.4513795161 0.0105063648 35782.7168
|
||
|
30 -154.3202490226 0.655E-03 0.4524991930 0.0105479324 36674.0960
|
||
|
31 -154.3203866071 0.649E-03 0.4530495191 0.0105766037 37009.1829
|
||
|
32 -154.3204954717 0.637E-03 0.4537679206 0.0105941256 38113.9325
|
||
|
33 -154.3204762835 0.619E-03 0.4535326925 0.0105936086 38417.5970
|
||
|
34 -154.3205028976 0.601E-03 0.4536841511 0.0105996577 39508.1944
|
||
|
35 -154.3206222262 0.592E-03 0.4547448021 0.0106118577 39830.3280
|
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