3519 lines
210 KiB
Plaintext
3519 lines
210 KiB
Plaintext
Date: 15/03/2021 05:27:07
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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
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Task server running : tcp://172.28.0.226:41279
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* mo_num 276
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000961 s ] [ CPU TIME: 0.141901 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002949 s ] [ CPU TIME: 0.263558 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 : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018478 s ] [ CPU TIME: 1.233383 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.024918 s ] [ CPU TIME: 1.632029 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 : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051723 s ] [ CPU TIME: 3.273575 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055148 s ] [ CPU TIME: 3.485309 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.062009 s ] [ CPU TIME: 3.826212 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068470 s ] [ CPU TIME: 4.145824 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072699 s ] [ CPU TIME: 4.427364 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.074072 s ] [ CPU TIME: 4.523825 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.190105 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221999 s ] [ CPU TIME: 13.434877 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.225066 s ] [ CPU TIME: 13.621558 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.228406 s ] [ CPU TIME: 13.852242 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.230906 s ] [ CPU TIME: 14.024194 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 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 : 7401.05234909058 MB
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Number of AO integrals : 625474990
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cpu time : 7891.16544100000 s
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wall time : 125.334752082825 s ( x 62.9607136876554 )
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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 : 6.372425 GB ] [ VIRT MEM : 12.836117 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 125.581813 s ] [ CPU TIME: 7898.078038 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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26.87500 % in 129.941190004349 s 12702.1865310669 MB
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37.18750 % in 237.013056993484 s 12781.6792335510 MB
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61.25000 % in 331.829709053040 s 12781.7110481262 MB
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82.18750 % in 407.072292089462 s 12781.7142333984 MB
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96.87500 % in 464.473270177841 s 12781.7158546448 MB
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Molecular integrals provided:
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Size of MO map 12781.7158546448 MB
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Number of MO integrals: 730632651
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cpu time : 31618.7043450000 s
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wall time : 475.564797163010 s ( x 66.4866376435387 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 600.989058 s ] [ CPU TIME: 39515.361358 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 600.990524 s ] [ CPU TIME: 39515.456909 s ] <<<<< ..
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* Number of determinants 5241
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* Dimension of the psi arrays 100000
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Read psi_coef 5241 3
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.029546 s ] [ CPU TIME: 39517.140188 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.030107 s ] [ CPU TIME: 39517.178771 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 20.796291 GB ] [ VIRT MEM : 28.682858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.155273 s ] [ CPU TIME: 39522.564009 s ] <<<<< ..
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.. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.205997 s ] [ CPU TIME: 39525.973637 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.206535 s ] [ CPU TIME: 39526.011221 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 20.796688 GB ] [ VIRT MEM : 28.690475 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.208278 s ] [ CPU TIME: 39526.130449 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.214663 s ] [ CPU TIME: 39526.561717 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.215250 s ] [ CPU TIME: 39526.602024 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.216603 s ] [ CPU TIME: 39526.694243 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.217204 s ] [ CPU TIME: 39526.735325 s ] <<<<< ..
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* Number of unique alpha determinants 2621
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* Number of unique beta determinants 2621
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.237898 s ] [ CPU TIME: 39528.143326 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.239692 s ] [ CPU TIME: 39528.266058 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.281665 s ] [ CPU TIME: 39530.238401 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.282244 s ] [ CPU TIME: 39530.279429 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.308411 s ] [ CPU TIME: 39532.111354 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 601.321966 s ] [ CPU TIME: 39533.058571 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.469068 s ] [ CPU TIME: 42254.308216 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.469702 s ] [ CPU TIME: 42254.354457 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.470314 s ] [ CPU TIME: 42254.397952 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.471436 s ] [ CPU TIME: 42254.477572 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.471709 s ] [ CPU TIME: 42254.497702 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.472370 s ] [ CPU TIME: 42254.544467 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.495747 s ] [ CPU TIME: 42256.209900 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.496380 s ] [ CPU TIME: 42256.255355 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.498139 s ] [ CPU TIME: 42256.374496 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.506991 s ] [ CPU TIME: 42257.001600 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.508447 s ] [ CPU TIME: 42257.104548 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.509503 s ] [ CPU TIME: 42257.179331 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.510467 s ] [ CPU TIME: 42257.247433 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.511061 s ] [ CPU TIME: 42257.289320 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 639.511350 s ] [ CPU TIME: 42257.310266 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 3
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* Number of states in diagonalization 4
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* Number of determinants 5241
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.1903770118951797E-01
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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1 -153.6745325102 0.000000 0.239E-21 -153.6423008521 0.000000 0.233E-20 -153.5326609616 0.000000 0.957E-10
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2 -153.6745325102 0.000000 0.157E-22 -153.6423008521 0.000000 0.195E-20 -153.5326609616 0.000000 0.180E-09
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3 -153.6745325102 0.000000 0.879E-21 -153.6423008521 0.000000 0.174E-20 -153.5326609616 0.000000 0.493E-09
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4 -153.6745325102 0.000000 0.919E-21 -153.6423008521 0.000000 0.140E-20 -153.5326609616 0.000000 0.161E-08
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5 -153.6745325102 0.000000 0.820E-22 -153.6423008521 0.000000 0.250E-21 -153.5326609616 0.000000 0.485E-09
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6 -153.6745325102 0.000000 0.913E-22 -153.6423008521 0.000000 0.107E-20 -153.5326609616 0.000000 0.179E-09
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7 -153.6745325102 0.000000 0.150E-21 -153.6423008521 0.000000 0.269E-21 -153.5326609617 0.000000 0.225E-09
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8 -153.6745325102 0.000000 0.322E-21 -153.6423008521 0.000000 0.215E-21 -153.5326609617 0.000000 0.165E-09
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9 -153.6745325102 0.000000 0.578E-20 -153.6423008521 0.000000 0.818E-21 -153.5326609617 0.000000 0.132E-09
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10 -153.6745325102 0.000000 0.942E-21 -153.6423008521 0.000000 0.125E-20 -153.5326609617 0.000000 0.823E-10
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====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 23.055946 GB ] [ VIRT MEM : 31.051167 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 644.198551 s ] [ CPU TIME: 42593.929085 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.054222 GB ] [ VIRT MEM : 31.048813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 644.199942 s ] [ CPU TIME: 42594.028724 s ] <<<<< ..
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* Energy of state 1 -153.6745325101695
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* S^2 of state 1 0.7750952850389872E-24
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* Energy of state 2 -153.6423008521246
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* S^2 of state 2 0.2200837764299789E-21
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* Energy of state 3 -153.5326609616731
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* S^2 of state 3 0.2702524291416669E-09
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* Saved determinants 5241
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 644.706265 s ] [ CPU TIME: 42620.689417 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000 1.000000
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# Total weight 1.980706 1.000000 2.161731
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 644.707249 s ] [ CPU TIME: 42620.757476 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 644.711307 s ] [ CPU TIME: 42621.036711 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 644.711689 s ] [ CPU TIME: 42621.063476 s ] <<<<< ..
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* Number of generators 2093
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|
.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 644.711988 s ] [ CPU TIME: 42621.083777 s ] <<<<< ..
|
|
|
|
* Number of selectors 2093
|
|
* Number of comb teeth 3
|
|
* Number of core MOs 4
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6745325101695
|
|
* PT2 Energy denominator -153.6423008521246
|
|
* PT2 Energy denominator -153.5326609616731
|
|
|
|
.. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 644.743852 s ] [ CPU TIME: 42623.329667 s ] <<<<< ..
|
|
|
|
* Number of generators 696
|
|
|
|
.. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 644.744139 s ] [ CPU TIME: 42623.351173 s ] <<<<< ..
|
|
|
|
* Number of selectors 696
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 696
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2508511689305306
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
* Number of virtual MOs 0
|
|
* Number of active MOs 272
|
|
Active MOs:
|
|
5 6 7 8 9 10
|
|
11 12 13 14 15 16
|
|
17 18 19 20 21 22
|
|
23 24 25 26 27 28
|
|
29 30 31 32 33 34
|
|
35 36 37 38 39 40
|
|
41 42 43 44 45 46
|
|
47 48 49 50 51 52
|
|
53 54 55 56 57 58
|
|
59 60 61 62 63 64
|
|
65 66 67 68 69 70
|
|
71 72 73 74 75 76
|
|
77 78 79 80 81 82
|
|
83 84 85 86 87 88
|
|
89 90 91 92 93 94
|
|
95 96 97 98 99 100
|
|
101 102 103 104 105 106
|
|
107 108 109 110 111 112
|
|
113 114 115 116 117 118
|
|
119 120 121 122 123 124
|
|
125 126 127 128 129 130
|
|
131 132 133 134 135 136
|
|
137 138 139 140 141 142
|
|
143 144 145 146 147 148
|
|
149 150 151 152 153 154
|
|
155 156 157 158 159 160
|
|
161 162 163 164 165 166
|
|
167 168 169 170 171 172
|
|
173 174 175 176 177 178
|
|
179 180 181 182 183 184
|
|
185 186 187 188 189 190
|
|
191 192 193 194 195 196
|
|
197 198 199 200 201 202
|
|
203 204 205 206 207 208
|
|
209 210 211 212 213 214
|
|
215 216 217 218 219 220
|
|
221 222 223 224 225 226
|
|
227 228 229 230 231 232
|
|
233 234 235 236 237 238
|
|
239 240 241 242 243 244
|
|
245 246 247 248 249 250
|
|
251 252 253 254 255 256
|
|
257 258 259 260 261 262
|
|
263 264 265 266 267 268
|
|
269 270 271 272 273 274
|
|
275 276
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.136017 GB ] [ VIRT MEM : 31.165668 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 644.802717 s ] [ CPU TIME: 42626.848752 s ] <<<<< ..
|
|
|
|
3 -154.3960609577 0.244 2.2592576894 0.3513263079 94.9263
|
|
8 -154.5332926590 0.846E-01 2.4093633441 0.4532362721 101.4553
|
|
318 -154.6022987529 0.408E-02 2.4871070467 0.4986120873 102.5879
|
|
323 -154.6021682666 0.403E-02 2.4869947631 0.4983958419 104.1822
|
|
363 -154.6027525680 0.371E-02 2.4875558672 0.4989285197 106.1984
|
|
370 -154.6026433240 0.366E-02 2.4874630478 0.4987386234 107.8644
|
|
383 -154.6022886917 0.357E-02 2.4871536562 0.4981825202 111.8363
|
|
386 -154.6024487728 0.355E-02 2.4872997506 0.4983854705 113.3254
|
|
398 -154.6033383607 0.348E-02 2.4881079987 0.4995402894 114.4653
|
|
407 -154.6040379641 0.343E-02 2.4887430216 0.5004530526 117.5726
|
|
439 -154.6045856289 0.325E-02 2.4892542736 0.5010619287 120.2033
|
|
453 -154.6045907245 0.318E-02 2.4892661986 0.5010140417 121.3104
|
|
455 -154.6045914269 0.317E-02 2.4892678422 0.5010074412 122.9198
|
|
463 -154.6045941756 0.314E-02 2.4892742749 0.5009816097 124.4744
|
|
476 -154.6044841472 0.308E-02 2.4891814663 0.5007852898 125.6114
|
|
477 -154.6045987640 0.308E-02 2.4892850128 0.5009384894 126.8448
|
|
485 -154.6050499751 0.304E-02 2.4896944418 0.5015281550 128.4483
|
|
511 -154.6048217993 0.294E-02 2.4895001598 0.5011345998 129.4896
|
|
522 -154.6047160712 0.290E-02 2.4894093679 0.5009579853 130.9038
|
|
527 -154.6044066872 0.288E-02 2.4891330012 0.5005210310 132.3993
|
|
537 -154.6032680495 0.296E-02 2.4883539185 0.4993681425 133.5603
|
|
543 -154.6036852100 0.294E-02 2.4887285951 0.4999174279 135.3170
|
|
565 -154.6043044520 0.286E-02 2.4892837314 0.5006912059 136.8992
|
|
573 -154.6043106796 0.283E-02 2.4892887073 0.5006747485 138.1969
|
|
595 -154.6039611886 0.276E-02 2.4889727396 0.5001319468 140.4143
|
|
605 -154.6041540892 0.273E-02 2.4891455329 0.5003674890 141.7881
|
|
609 -154.6041580066 0.272E-02 2.4891487815 0.5003618729 143.3063
|
|
633 -154.6036647758 0.265E-02 2.4887035907 0.4996249366 144.6717
|
|
641 -154.6038480794 0.263E-02 2.4888679564 0.4998555109 145.9632
|
|
669 -154.6040484975 0.255E-02 2.4890465617 0.5000634214 147.9628
|
|
677 -154.6043782457 0.253E-02 2.4893426927 0.5004961959 149.0616
|
|
690 -154.6041487121 0.250E-02 2.4891355443 0.5001544047 150.0976
|
|
695 -154.6030677235 0.00 2.4889045439 0.4980304952 150.9202
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 795.798335 s ] [ CPU TIME: 53449.307603 s ] <<<<< ..
|
|
|
|
* Number of generators 828
|
|
|
|
.. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 795.798624 s ] [ CPU TIME: 53449.328789 s ] <<<<< ..
|
|
|
|
* Number of selectors 828
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 828
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2508606447279453
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2901138390 0.240 2.0668745976 0.2840671119 816.3306
|
|
827 -154.4944911350 0.00 2.4029294931 0.4021658685 816.3487
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1612.188440 s ] [ CPU TIME: 112030.664876 s ] <<<<< ..
|
|
|
|
* Number of generators 609
|
|
|
|
.. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1612.188722 s ] [ CPU TIME: 112030.685553 s ] <<<<< ..
|
|
|
|
* Number of selectors 609
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 609
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2508449235185981
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2175427744 0.189 2.2492939234 0.3048069884 148.6293
|
|
605 -154.3470894988 0.00 2.3254366410 0.3967223965 148.6425
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 9077
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000 1.000000 1.000000
|
|
# Total weight 1.980706 1.000000 2.161731
|
|
|
|
.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1760.870453 s ] [ CPU TIME: 122686.724456 s ] <<<<< ..
|
|
|
|
* Number of generators 2093
|
|
|
|
.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1760.870737 s ] [ CPU TIME: 122686.745431 s ] <<<<< ..
|
|
|
|
* Number of selectors 2093
|
|
* Number of comb teeth 3
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.113848 1.028219 0.8731495
|
|
# Total weight 2.206205 1.028219 1.887514
|
|
* Correlation ratio 0.5355456950135232E-01
|
|
|
|
Summary at N_det = 5241
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -153.67453251 -153.64230085 -153.53266096
|
|
# Excit. (au) 0.00000000 0.03223166 0.14187155
|
|
# Excit. (eV) 0.00000000 0.87706843 3.86052298
|
|
# PT2 -0.92853521 0.00000000 -0.85219028 0.00000000 -0.81442854 0.00000000
|
|
# rPT2 -0.61983732 0.00000000 -0.60776710 0.00000000 -0.58309979 0.00000000
|
|
#
|
|
# E+PT2 -154.60306772 0.00000000 -154.49449114 0.00000000 -154.34708950 0.00000000
|
|
# E+rPT2 -154.29436983 0.00000000 -154.25006795 0.00000000 -154.11576075 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.10857659 0.00000000 0.25597822 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 2.95452061 0.00000000 6.96552500 0.00000000
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 5241
|
|
N_states = 3
|
|
N_sop = 2621
|
|
|
|
* State 1
|
|
< S^2 > = 7.750952850389872E-025
|
|
E = -153.674532510169
|
|
Variance = 2.48890454393947
|
|
PT norm = 0.705712756894358
|
|
PT2 = -0.928535213310952
|
|
rPT2 = -0.619837323912462
|
|
E+PT2 = -154.603067723480 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.294369834082 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 2.200837764299789E-022
|
|
E = -153.642300852125
|
|
Variance = 2.40292949312417
|
|
PT norm = 0.634165489854779
|
|
PT2 = -0.852190282915375
|
|
rPT2 = -0.607767099489590
|
|
E+PT2 = -154.494491135040 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.250067951614 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 2.702524291416669E-010
|
|
E = -153.532660961673
|
|
Variance = 2.32543664103006
|
|
PT norm = 0.629859029065923
|
|
PT2 = -0.814428537124819
|
|
rPT2 = -0.583099790744445
|
|
E+PT2 = -154.347089498798 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.115760752418 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 3.223165804487849E-002 0.877068431466194
|
|
Delta E = 0.141871548496340 3.86052297825047
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 0.108576588440455 2.95452061401328
|
|
Delta E = 0.255978224682472 6.96552500337262
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 4.430188246774946E-002 1.20551609578654
|
|
Delta E = 0.178609081664348 4.86020256490834
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1760.888558 s ] [ CPU TIME: 122688.000582 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 = 99.4498196070447
|
|
Ven = -557.366801226987
|
|
Vee = 150.413621734762
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.828827375011
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.711427824537
|
|
Vee = 149.360129493219
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.259177872149
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -551.141792247950
|
|
Vee = 145.286672846080
|
|
Vecp = 0.000000000000000E+000
|
|
T = 152.872638833152
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1761.104708 s ] [ CPU TIME: 122703.265364 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1761.108171 s ] [ CPU TIME: 122703.496451 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1761.123244 s ] [ CPU TIME: 122704.556455 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1761.152009 s ] [ CPU TIME: 122706.550379 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 4233
|
|
* Number of unique beta determinants 4233
|
|
|
|
.. >>>>> [ RES MEM : 23.400238 GB ] [ VIRT MEM : 31.364273 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1761.642434 s ] [ CPU TIME: 122741.726211 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 14329
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3844656795263290E-01
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.6744043557 0.000117 0.329E+00 -153.6423038469 0.000002 0.234E+00 -153.5326805447 0.000015 0.234E+00
|
|
2 -153.9240391446 0.002270 0.162E-01 -153.8700995339 0.000041 0.183E-01 -153.7497517352 0.000210 0.160E-01
|
|
3 -153.9418368927 0.000403 0.520E-03 -153.8843684797 0.000008 0.674E-03 -153.7648323144 0.000019 0.489E-02
|
|
4 -153.9427461579 0.000016 0.378E-04 -153.8853855517 0.000001 0.966E-04 -153.7710410040 0.000061 0.131E-02
|
|
5 -153.9428210720 0.000002 0.950E-05 -153.8855255711 0.000000 0.189E-04 -153.7730155616 0.000024 0.318E-03
|
|
6 -153.9428406358 0.000001 0.326E-05 -153.8855661676 0.000000 0.728E-05 -153.7733001416 0.000014 0.546E-04
|
|
7 -153.9428473813 0.000000 0.132E-05 -153.8855794809 0.000000 0.352E-05 -153.7733773671 0.000006 0.188E-04
|
|
8 -153.9428495581 0.000000 0.432E-06 -153.8855865906 0.000000 0.137E-05 -153.7734136347 0.000006 0.170E-04
|
|
9 -153.9428503964 0.000000 0.136E-06 -153.8855892751 0.000000 0.367E-06 -153.7734358353 0.000002 0.851E-05
|
|
10 -153.9428506283 0.000000 0.444E-07 -153.8855900970 0.000000 0.145E-06 -153.7734452797 0.000002 0.400E-05
|
|
11 -153.9428507137 0.000000 0.126E-07 -153.8855903928 0.000000 0.561E-07 -153.7734491123 0.000001 0.150E-05
|
|
12 -153.9428507382 0.000000 0.370E-08 -153.8855905011 0.000000 0.223E-07 -153.7734505648 0.000000 0.474E-06
|
|
13 -153.9428507457 0.000000 0.138E-08 -153.8855905430 0.000000 0.558E-08 -153.7734513388 0.000000 0.199E-06
|
|
14 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06
|
|
1 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06
|
|
2 -153.9428507491 0.000000 0.125E-09 -153.8855905576 0.000000 0.598E-09 -153.7734518044 0.000000 0.484E-07
|
|
3 -153.9428507494 0.000000 0.531E-10 -153.8855905592 0.000000 0.353E-09 -153.7734518928 0.000001 0.340E-06
|
|
4 -153.9428507495 0.000000 0.207E-10 -153.8855905599 0.000000 0.123E-09 -153.7734519619 0.000001 0.143E-05
|
|
5 -153.9428507495 0.000000 0.723E-11 -153.8855905601 0.000000 0.425E-10 -153.7734519987 0.000001 0.193E-05
|
|
6 -153.9428507495 0.000000 0.199E-11 -153.8855905602 0.000000 0.120E-10 -153.7734519856 0.000001 0.140E-05
|
|
7 -153.9428507495 0.000000 0.587E-12 -153.8855905602 0.000000 0.389E-11 -153.7734519491 0.000000 0.436E-06
|
|
8 -153.9428507495 0.000000 0.178E-12 -153.8855905602 0.000000 0.140E-11 -153.7734519366 0.000000 0.489E-07
|
|
9 -153.9428507495 -0.000000 0.564E-13 -153.8855905602 0.000000 0.542E-12 -153.7734519370 0.000000 0.344E-08
|
|
10 -153.9428507495 -0.000000 0.175E-13 -153.8855905602 0.000000 0.201E-12 -153.7734519378 0.000000 0.250E-09
|
|
11 -153.9428507495 -0.000000 0.741E-14 -153.8855905602 0.000000 0.986E-13 -153.7734519382 0.000000 0.215E-09
|
|
12 -153.9428507495 -0.000000 0.316E-14 -153.8855905602 0.000000 0.332E-13 -153.7734519383 0.000000 0.137E-09
|
|
13 -153.9428507495 -0.000000 0.691E-15 -153.8855905602 0.000000 0.980E-14 -153.7734519384 0.000000 0.452E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.434460 GB ] [ VIRT MEM : 31.380363 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1774.034762 s ] [ CPU TIME: 123631.668146 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.424870 GB ] [ VIRT MEM : 31.370743 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1774.036657 s ] [ CPU TIME: 123631.805074 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.9428507495311
|
|
* S^2 of state 1 -0.2616480712655473E-13
|
|
* Energy of state 2 -153.8855905602176
|
|
* S^2 of state 2 0.1688811204981001E-14
|
|
* Energy of state 3 -153.7734519384116
|
|
* S^2 of state 3 0.8400216519264935E-10
|
|
* Saved determinants 14329
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.113848 1.028219 0.8731495
|
|
# Total weight 2.263973 1.028219 1.755845
|
|
|
|
.. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1774.845824 s ] [ CPU TIME: 123667.544522 s ] <<<<< ..
|
|
|
|
* Number of generators 11083
|
|
|
|
.. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1774.846160 s ] [ CPU TIME: 123667.568882 s ] <<<<< ..
|
|
|
|
* Number of selectors 11083
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -153.9428507495311
|
|
* PT2 Energy denominator -153.8855905602176
|
|
* PT2 Energy denominator -153.7734519384116
|
|
|
|
.. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1774.882466 s ] [ CPU TIME: 123670.139711 s ] <<<<< ..
|
|
|
|
* Number of generators 4554
|
|
|
|
.. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1774.882977 s ] [ CPU TIME: 123670.176435 s ] <<<<< ..
|
|
|
|
* Number of selectors 4554
|
|
* Number of comb teeth 69
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 4554
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4733786567300558
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.4093737740 0.590E-03 1.8482862410 0.1337366640 225.4702
|
|
20 -154.4093828336 0.166E-03 1.8457749430 0.1338699343 231.8643
|
|
22 -154.4093106295 0.144E-03 1.8454429295 0.1338527230 235.5930
|
|
23 -154.4093110187 0.138E-03 1.8454730293 0.1338506274 238.3962
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2016.025112 s ] [ CPU TIME: 140959.620729 s ] <<<<< ..
|
|
|
|
* Number of generators 2169
|
|
|
|
.. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2016.025402 s ] [ CPU TIME: 140959.642457 s ] <<<<< ..
|
|
|
|
* Number of selectors 2169
|
|
* Number of comb teeth 58
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2169
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4732071184739470
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3512978756 0.476E-03 1.8335688002 0.1351007226 929.1796
|
|
1027 -154.3512400065 0.00 1.8324981879 0.1351242127 929.2067
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2945.279541 s ] [ CPU TIME: 207627.335183 s ] <<<<< ..
|
|
|
|
* Number of generators 4373
|
|
|
|
.. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2945.279854 s ] [ CPU TIME: 207627.356466 s ] <<<<< ..
|
|
|
|
* Number of selectors 4373
|
|
* Number of comb teeth 71
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 4373
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4733657230064273
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2171905099 0.330E-03 1.7432080633 0.1299091839 234.9111
|
|
24 -154.2170670237 0.784E-04 1.7416991673 0.1299244225 253.5561
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 24818
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.113848 1.028219 0.8731495
|
|
# Total weight 2.263973 1.028219 1.755845
|
|
|
|
.. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3198.900007 s ] [ CPU TIME: 225806.952346 s ] <<<<< ..
|
|
|
|
* Number of generators 11083
|
|
|
|
.. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3198.900312 s ] [ CPU TIME: 225806.974823 s ] <<<<< ..
|
|
|
|
* Number of selectors 11083
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 2
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.189272 1.085161 0.7748624
|
|
# Total weight 2.417278 1.085161 1.558197
|
|
* Correlation ratio 0.4244507924354355
|
|
|
|
Summary at N_det = 14329
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -153.94285075 -153.88559056 -153.77345194
|
|
# Excit. (au) 0.00000000 0.05726019 0.16939881
|
|
# Excit. (eV) 0.00000000 1.55812972 4.60957824
|
|
# PT2 -0.46646027 0.00013772 -0.46564945 0.00000000 -0.44370783 0.00006775
|
|
# rPT2 -0.41139482 0.00012146 -0.41021894 0.00000000 -0.39268031 0.00005995
|
|
#
|
|
# E+PT2 -154.40931102 0.00013772 -154.35124001 0.00000000 -154.21715977 0.00006775
|
|
# E+rPT2 -154.35424556 0.00012146 -154.29580950 0.00000000 -154.16613225 0.00005995
|
|
# Excit. (au) 0.00000000 0.00019476 0.05807101 0.00013772 0.19215125 0.00015348
|
|
# Excit. (eV) 0.00000000 0.00529979 1.58019335 0.00374752 5.22870382 0.00417638
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 14329
|
|
N_states = 3
|
|
N_sop = 3695
|
|
|
|
* State 1
|
|
< S^2 > = -2.616480712655473E-014
|
|
E = -153.942850749531
|
|
Variance = 1.84547302929832
|
|
PT norm = 0.365856020063819
|
|
PT2 = -0.466460269148058
|
|
rPT2 = -0.411394815039011
|
|
E+PT2 = -154.409311018679 +/- 1.377185863385770E-004
|
|
E+rPT2 = -154.354245564570 +/- 1.214609605608441E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.688811204981001E-015
|
|
E = -153.885590560218
|
|
Variance = 1.83249818789992
|
|
PT norm = 0.367592454623279
|
|
PT2 = -0.465649446265462
|
|
rPT2 = -0.410218935564351
|
|
E+PT2 = -154.351240006483 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.295809495782 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 8.400216519264935E-011
|
|
E = -153.773451938412
|
|
Variance = 1.74210348916898
|
|
PT norm = 0.360481245144200
|
|
PT2 = -0.443707832576692
|
|
rPT2 = -0.392680310975814
|
|
E+PT2 = -154.217159770988 +/- 6.774518492851306E-005
|
|
E+rPT2 = -154.166132249387 +/- 5.995431752998083E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.726018931355270E-002 1.55812972316747
|
|
Delta E = 0.169398811119549 4.60957823994008
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.807101219614902E-002 1.58019334623165
|
|
Delta E = 0.192151247690915 5.22870381603971
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.843606878821106E-002 1.59012704595477
|
|
Delta E = 0.188113315182761 5.11882603294950
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.410863348914
|
|
Vee = 149.973342699748
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.044850292590
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.987469856824
|
|
Vee = 149.757021035558
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.895038654003
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -551.910827929002
|
|
Vee = 145.308294790424
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.379261593122
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.6198 -154.47241995
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.6078 -154.39079417 0.08162578 2.22115149
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.5831 -154.27000763 0.20241232 5.50792200
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 7672
|
|
* Number of unique beta determinants 7672
|
|
|
|
.. >>>>> [ RES MEM : 24.069546 GB ] [ VIRT MEM : 31.881401 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3200.108940 s ] [ CPU TIME: 225879.572071 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 35752
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.8255163207650185E-01
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.8855949996 0.000003 0.469E-01 -153.7734523349 0.000000 0.388E-01 -153.7228828938 1.007379 0.181E+02
|
|
2 -153.9978828027 0.000009 0.369E-02 -153.8661484122 0.000012 0.246E-02 -153.8770393373 0.220958 0.212E+00
|
|
3 -154.0331864890 0.129876 0.205E-01 -154.0004376327 0.000002 0.313E-03 -153.8679043912 0.000002 0.249E-03
|
|
4 -154.0433083122 0.134657 0.246E-02 -154.0007559804 0.000000 0.111E-04 -153.8681344027 0.000000 0.115E-04
|
|
5 -154.0438361613 0.098717 0.330E-02 -154.0007759902 0.000000 0.152E-05 -153.8681643544 0.000000 0.421E-05
|
|
6 -154.0432168389 0.035391 0.181E-02 -154.0007787859 0.000000 0.369E-06 -153.8681828858 0.000000 0.265E-05
|
|
7 -154.0449258108 0.004637 0.616E-03 -154.0007795625 0.000000 0.150E-06 -153.8681886272 0.000000 0.582E-06
|
|
8 -154.0456370504 0.000830 0.179E-03 -154.0007798785 0.000000 0.390E-07 -153.8681894551 0.000000 0.173E-06
|
|
9 -154.0458704280 0.000122 0.325E-04 -154.0007799669 0.000000 0.119E-07 -153.8681897512 0.000000 0.353E-07
|
|
10 -154.0459246954 0.000023 0.666E-05 -154.0007799937 0.000000 0.445E-08 -153.8681898401 0.000000 0.214E-07
|
|
11 -154.0459366893 0.000010 0.238E-05 -154.0007800046 0.000000 0.153E-08 -153.8681898786 0.000000 0.930E-08
|
|
12 -154.0459419950 0.000004 0.874E-06 -154.0007800080 0.000000 0.573E-09 -153.8681898985 0.000000 0.297E-08
|
|
13 -154.0459439030 0.000001 0.349E-06 -154.0007800091 0.000000 0.148E-09 -153.8681899038 0.000000 0.950E-09
|
|
14 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09
|
|
1 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09
|
|
2 -154.0459446104 0.000000 0.224E-07 -154.0007800095 0.000000 0.129E-10 -153.8681899066 0.000000 0.184E-09
|
|
3 -154.0459446524 0.000000 0.723E-08 -154.0007800095 0.000000 0.560E-11 -153.8681899071 0.000000 0.116E-09
|
|
4 -154.0459446676 0.000000 0.240E-08 -154.0007800096 0.000000 0.168E-11 -153.8681899074 0.000000 0.525E-10
|
|
5 -154.0459446728 0.000000 0.994E-09 -154.0007800096 0.000000 0.579E-12 -153.8681899075 0.000000 0.241E-10
|
|
6 -154.0459446747 0.000000 0.284E-09 -154.0007800096 0.000000 0.177E-12 -153.8681899075 0.000000 0.835E-11
|
|
7 -154.0459446752 0.000000 0.621E-10 -154.0007800096 0.000000 0.567E-13 -153.8681899076 0.000000 0.352E-11
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.115028 GB ] [ VIRT MEM : 31.918221 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3223.018299 s ] [ CPU TIME: 227238.654158 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.089973 GB ] [ VIRT MEM : 31.892727 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3223.021992 s ] [ CPU TIME: 227238.901480 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0459446752363
|
|
* S^2 of state 1 0.2251491648547040E-09
|
|
* Energy of state 2 -154.0007800095682
|
|
* S^2 of state 2 0.4998947162909438E-14
|
|
* Energy of state 3 -153.8681899075624
|
|
* S^2 of state 3 0.1288708514279914E-11
|
|
* Saved determinants 35752
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.189272 1.085161 0.7748624
|
|
# Total weight 2.406044 1.085161 1.552795
|
|
|
|
.. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3224.376940 s ] [ CPU TIME: 227288.373955 s ] <<<<< ..
|
|
|
|
* Number of generators 32328
|
|
|
|
.. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3224.377311 s ] [ CPU TIME: 227288.400925 s ] <<<<< ..
|
|
|
|
* Number of selectors 32328
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
* PT2 Energy denominator -154.0459446752363
|
|
* PT2 Energy denominator -154.0007800095682
|
|
* PT2 Energy denominator -153.8681899075624
|
|
|
|
.. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3224.431014 s ] [ CPU TIME: 227292.203074 s ] <<<<< ..
|
|
|
|
* Number of generators 14445
|
|
|
|
.. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3224.431333 s ] [ CPU TIME: 227292.226626 s ] <<<<< ..
|
|
|
|
* Number of selectors 14445
|
|
* Number of comb teeth 98
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 14729
|
|
* Number of fragmented tasks 284
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.9980325220152736
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3918870109 0.118E-02 1.5401524586 0.0867700530 263.6883
|
|
7 -154.3920817046 0.623E-03 1.5431135325 0.0867172110 265.5863
|
|
8 -154.3918361409 0.564E-03 1.5416951000 0.0866773085 286.2220
|
|
9 -154.3917156206 0.495E-03 1.5410067366 0.0866560255 318.5867
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3543.202500 s ] [ CPU TIME: 250164.582597 s ] <<<<< ..
|
|
|
|
* Number of generators 5820
|
|
|
|
.. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3543.202799 s ] [ CPU TIME: 250164.604492 s ] <<<<< ..
|
|
|
|
* Number of selectors 5820
|
|
* Number of comb teeth 90
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5820
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.9973730869591236
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3325844504 0.662E-03 1.5029088105 0.0813147491 1229.2423
|
|
1838 -154.3322537211 0.00 1.5008252119 0.0812930384 1229.3167
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4772.600313 s ] [ CPU TIME: 338278.982131 s ] <<<<< ..
|
|
|
|
* Number of generators 12089
|
|
|
|
.. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4772.600636 s ] [ CPU TIME: 338279.005669 s ] <<<<< ..
|
|
|
|
* Number of selectors 12089
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 12349
|
|
* Number of fragmented tasks 260
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.9978634231910110
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.2004332723 0.941E-03 1.4682036125 0.0844140314 241.4789
|
|
7 -154.2009846476 0.543E-03 1.4721426233 0.0844577387 312.2908
|
|
12 -154.2016633519 0.398E-03 1.4751034697 0.0846236164 333.3873
|
|
13 -154.2014704384 0.396E-03 1.4741038384 0.0845869150 335.9747
|
|
14 -154.2014682310 0.379E-03 1.4741093239 0.0845856660 348.2550
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 61924
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.189272 1.085161 0.7748624
|
|
# Total weight 2.406044 1.085161 1.552795
|
|
|
|
.. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5127.978982 s ] [ CPU TIME: 363767.582758 s ] <<<<< ..
|
|
|
|
* Number of generators 32328
|
|
|
|
.. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5127.979347 s ] [ CPU TIME: 363767.609584 s ] <<<<< ..
|
|
|
|
* Number of selectors 32328
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.310148 1.029022 0.7417454
|
|
# Total weight 2.650592 1.029022 1.486430
|
|
* Correlation ratio 0.5609151926787148
|
|
|
|
Summary at N_det = 35752
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.04594468 -154.00078001 -153.86818991
|
|
# Excit. (au) 0.00000000 0.04516467 0.17775477
|
|
# Excit. (eV) 0.00000000 1.22899363 4.83695549
|
|
# PT2 -0.34577095 0.00049499 -0.33147371 0.00000000 -0.33327832 0.00037906
|
|
# rPT2 -0.31819724 0.00045552 -0.30655308 0.00000000 -0.30728631 0.00034950
|
|
#
|
|
# E+PT2 -154.39171562 0.00049499 -154.33225372 0.00000000 -154.20146823 0.00037906
|
|
# E+rPT2 -154.36414191 0.00045552 -154.30733309 0.00000000 -154.17547621 0.00034950
|
|
# Excit. (au) 0.00000000 0.00070002 0.05946190 0.00049499 0.19024739 0.00062346
|
|
# Excit. (eV) 0.00000000 0.01904857 1.61804133 0.01346938 5.17689718 0.01696528
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 35752
|
|
N_states = 3
|
|
N_sop = 6094
|
|
|
|
* State 1
|
|
< S^2 > = 2.251491648547040E-010
|
|
E = -154.045944675236
|
|
Variance = 1.54100673663837
|
|
PT norm = 0.294373955193577
|
|
PT2 = -0.345770945314328
|
|
rPT2 = -0.318197237397550
|
|
E+PT2 = -154.391715620551 +/- 4.949902378288357E-004
|
|
E+rPT2 = -154.364141912634 +/- 4.555169494438299E-004
|
|
|
|
* State 2
|
|
< S^2 > = 4.998947162909438E-015
|
|
E = -154.000780009568
|
|
Variance = 1.50082521193577
|
|
PT norm = 0.285119340622505
|
|
PT2 = -0.331473711495515
|
|
rPT2 = -0.306553080177891
|
|
E+PT2 = -154.332253721064 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.307333089746 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 1.288708514279914E-012
|
|
E = -153.868189907562
|
|
Variance = 1.47410932391807
|
|
PT norm = 0.290836149739167
|
|
PT2 = -0.333278323470001
|
|
rPT2 = -0.307286306577009
|
|
E+PT2 = -154.201468231032 +/- 3.790644793064907E-004
|
|
E+rPT2 = -154.175476214139 +/- 3.495016495158088E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.516466566806798E-002 1.22899363166586
|
|
Delta E = 0.177754767673889 4.83695548805775
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.946189948688130E-002 1.61804133198312
|
|
Delta E = 0.190247389518216 5.17689717615359
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.680882288774569E-002 1.54584741232426
|
|
Delta E = 0.188665698494447 5.13385715434181
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.326714164650
|
|
Vee = 149.759108887056
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.071840995313
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.192514629184
|
|
Vee = 149.704157582014
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.037757430557
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.201457205294
|
|
Vee = 145.300251537925
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.583196152763
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4114 -154.39793024
|
|
-0.6198 -154.44585448
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4102 -154.34140982 0.05652043 1.53799971
|
|
-0.6078 -154.37075616 0.07509832 2.04353021
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3927 -154.20910003 0.18883021 5.13833380
|
|
-0.5831 -154.24848755 0.19736694 5.37063008
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 13784
|
|
* Number of unique beta determinants 13784
|
|
|
|
.. >>>>> [ RES MEM : 23.998032 GB ] [ VIRT MEM : 31.503590 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5130.673765 s ] [ CPU TIME: 363886.227805 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 79345
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1682568080723286
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0007800253 0.000000 0.230E-01 -153.8649079373 0.103905 0.206E+00 -153.7349776877 0.084264 0.106E+00
|
|
2 -154.0970182706 0.009271 0.185E-01 -154.0712382683 0.000003 0.123E-02 -153.9199621101 0.004835 0.112E-01
|
|
3 -154.1193248514 0.000953 0.962E-03 -154.0724730382 0.000000 0.192E-03 -153.9291040962 0.000490 0.543E-03
|
|
4 -154.1209363519 0.000282 0.136E-03 -154.0726499008 0.000000 0.554E-05 -153.9298365909 0.000070 0.428E-04
|
|
5 -154.1211058840 0.000064 0.239E-04 -154.0726612464 0.000000 0.633E-06 -153.9298912526 0.000019 0.117E-04
|
|
6 -154.1211298411 0.000081 0.317E-05 -154.0726624972 0.000000 0.119E-06 -153.9299077824 0.000004 0.153E-05
|
|
7 -154.1211329121 0.000022 0.275E-05 -154.0726627746 0.000000 0.430E-07 -153.9299110802 0.000002 0.716E-06
|
|
8 -154.1211357008 0.000001 0.362E-06 -154.0726628645 0.000000 0.928E-08 -153.9299123252 0.000002 0.324E-06
|
|
9 -154.1211363760 0.000000 0.718E-07 -154.0726628874 0.000000 0.172E-08 -153.9299132037 0.000002 0.189E-06
|
|
10 -154.1211365077 0.000000 0.213E-07 -154.0726628914 0.000000 0.521E-09 -153.9299135142 0.000001 0.652E-07
|
|
11 -154.1211365532 0.000000 0.596E-08 -154.0726628925 0.000000 0.157E-09 -153.9299135879 0.000001 0.334E-07
|
|
12 -154.1211365671 0.000000 0.163E-08 -154.0726628928 0.000000 0.487E-10 -153.9299136143 0.000000 0.335E-07
|
|
13 -154.1211365706 0.000000 0.464E-09 -154.0726628930 0.000000 0.124E-10 -153.9299136452 0.000000 0.503E-08
|
|
14 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08
|
|
1 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08
|
|
2 -154.1211365718 0.000000 0.412E-10 -154.0726628930 0.000000 0.121E-11 -153.9299136539 0.000000 0.392E-09
|
|
3 -154.1211365719 0.000000 0.142E-10 -154.0726628930 0.000000 0.589E-12 -153.9299136550 0.000000 0.860E-09
|
|
4 -154.1211365719 0.000000 0.352E-11 -154.0726628930 0.000000 0.202E-12 -153.9299136557 0.000000 0.220E-08
|
|
5 -154.1211365719 0.000000 0.945E-12 -154.0726628930 0.000000 0.701E-13 -153.9299136560 0.000000 0.252E-08
|
|
6 -154.1211365719 0.000000 0.272E-12 -154.0726628930 0.000000 0.193E-13 -153.9299136560 0.000000 0.246E-08
|
|
7 -154.1211365719 0.000000 0.869E-13 -154.0726628930 0.000000 0.541E-14 -153.9299136560 0.000000 0.223E-08
|
|
8 -154.1211365719 0.000000 0.252E-13 -154.0726628930 -0.000000 0.143E-14 -153.9299136558 0.000000 0.178E-08
|
|
9 -154.1211365719 -0.000000 0.730E-14 -154.0726628930 -0.000000 0.327E-15 -153.9299136556 0.000000 0.107E-08
|
|
10 -154.1211365719 -0.000000 0.234E-14 -154.0726628930 -0.000000 0.935E-16 -153.9299136554 0.000000 0.509E-09
|
|
11 -154.1211365719 -0.000000 0.450E-15 -154.0726628930 -0.000000 0.240E-16 -153.9299136553 0.000000 0.187E-09
|
|
12 -154.1211365719 -0.000000 0.723E-16 -154.0726628930 -0.000000 0.583E-17 -153.9299136552 0.000000 0.458E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.093357 GB ] [ VIRT MEM : 31.593506 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5197.168452 s ] [ CPU TIME: 366622.404961 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.040184 GB ] [ VIRT MEM : 31.539787 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5197.176771 s ] [ CPU TIME: 366622.985736 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1211365719080
|
|
* S^2 of state 1 -0.1526872221692203E-13
|
|
* Energy of state 2 -154.0726628929986
|
|
* S^2 of state 2 -0.1753322697066696E-15
|
|
* Energy of state 3 -153.9299136552161
|
|
* S^2 of state 3 0.1686219574125963E-09
|
|
* Saved determinants 79345
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.310148 1.029022 0.7417454
|
|
# Total weight 2.655494 1.029022 1.483484
|
|
|
|
.. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5199.783154 s ] [ CPU TIME: 366693.800200 s ] <<<<< ..
|
|
|
|
* Number of generators 75492
|
|
|
|
.. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5199.783619 s ] [ CPU TIME: 366693.834133 s ] <<<<< ..
|
|
|
|
* Number of selectors 75492
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 8
|
|
* PT2 Energy denominator -154.1211365719080
|
|
* PT2 Energy denominator -154.0726628929986
|
|
* PT2 Energy denominator -153.9299136552161
|
|
|
|
.. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5199.896284 s ] [ CPU TIME: 366701.812562 s ] <<<<< ..
|
|
|
|
* Number of generators 36888
|
|
|
|
.. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5199.896653 s ] [ CPU TIME: 366701.839555 s ] <<<<< ..
|
|
|
|
* Number of selectors 36888
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
* Number of tasks 41759
|
|
* Number of fragmented tasks 4185
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 2.065797193944454
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3834116084 0.195E-02 1.2791176639 0.0590228492 327.7954
|
|
5 -154.3839576899 0.918E-03 1.2834474865 0.0590809862 423.5198
|
|
8 -154.3840148201 0.593E-03 1.2853075129 0.0590305919 463.1037
|
|
9 -154.3843350319 0.606E-03 1.2864826876 0.0591187670 495.1237
|
|
10 -154.3844704566 0.533E-03 1.2870307001 0.0591502394 499.4057
|
|
11 -154.3844136460 0.432E-03 1.2874207309 0.0591092910 501.0807
|
|
12 -154.3843814372 0.370E-03 1.2882145834 0.0590592876 520.3421
|
|
13 -154.3845489102 0.388E-03 1.2890476146 0.0591036396 528.8454
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5784.387054 s ] [ CPU TIME: 408633.475416 s ] <<<<< ..
|
|
|
|
* Number of generators 12887
|
|
|
|
.. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5784.387378 s ] [ CPU TIME: 408633.499591 s ] <<<<< ..
|
|
|
|
* Number of selectors 12887
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 13185
|
|
* Number of fragmented tasks 298
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 2.063994171060622
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3251923190 0.703E-03 1.2518793382 0.0557572673 883.8328
|
|
71 -154.3256192824 0.816E-04 1.2567171335 0.0557239165 940.2107
|
|
80 -154.3256189395 0.697E-04 1.2566350625 0.0557261626 947.3295
|
|
82 -154.3256027256 0.689E-04 1.2565404858 0.0557235446 956.4398
|
|
84 -154.3256019776 0.674E-04 1.2565134153 0.0557239602 965.3428
|
|
86 -154.3256020185 0.650E-04 1.2565452175 0.0557228783 969.0647
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6762.693987 s ] [ CPU TIME: 478805.357683 s ] <<<<< ..
|
|
|
|
* Number of generators 25807
|
|
|
|
.. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6762.694334 s ] [ CPU TIME: 478805.383404 s ] <<<<< ..
|
|
|
|
* Number of selectors 25807
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 26375
|
|
* Number of fragmented tasks 284
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 2.064961690045893
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1937025595 0.165E-02 1.2655387869 0.0608948997 300.7558
|
|
6 -154.1936670227 0.571E-03 1.2637164074 0.0609676160 343.7323
|
|
8 -154.1935738786 0.451E-03 1.2632047883 0.0609540783 378.8477
|
|
9 -154.1934353270 0.469E-03 1.2624557509 0.0609381392 444.2615
|
|
12 -154.1930024998 0.381E-03 1.2604825691 0.0608412449 465.9229
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 137429
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.310148 1.029022 0.7417454
|
|
# Total weight 2.655494 1.029022 1.483484
|
|
|
|
.. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7229.456260 s ] [ CPU TIME: 512289.017487 s ] <<<<< ..
|
|
|
|
* Number of generators 75492
|
|
|
|
.. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7229.456850 s ] [ CPU TIME: 512289.058919 s ] <<<<< ..
|
|
|
|
* Number of selectors 75492
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 8
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.240800 0.9098437 0.8857915
|
|
# Total weight 2.514934 0.9098437 1.771575
|
|
* Correlation ratio 0.6594798588208385
|
|
|
|
Summary at N_det = 79345
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.12113657 -154.07266289 -153.92991366
|
|
# Excit. (au) 0.00000000 0.04847368 0.19122292
|
|
# Excit. (eV) 0.00000000 1.31903650 5.20344263
|
|
# PT2 -0.26341234 0.00038775 -0.25293913 0.00006502 -0.26308884 0.00038094
|
|
# rPT2 -0.24871252 0.00036611 -0.23958856 0.00006158 -0.24800020 0.00035909
|
|
#
|
|
# E+PT2 -154.38454891 0.00038775 -154.32560202 0.00006502 -154.19300250 0.00038094
|
|
# E+rPT2 -154.36984909 0.00036611 -154.31225145 0.00006158 -154.17791386 0.00035909
|
|
# Excit. (au) 0.00000000 0.00054836 0.05894689 0.00039316 0.19154641 0.00054357
|
|
# Excit. (eV) 0.00000000 0.01492157 1.60402725 0.01069844 5.21224535 0.01479117
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 79345
|
|
N_states = 3
|
|
N_sop = 10545
|
|
|
|
* State 1
|
|
< S^2 > = -1.526872221692203E-014
|
|
E = -154.121136571908
|
|
Variance = 1.28904761457721
|
|
PT norm = 0.243112401200336
|
|
PT2 = -0.263412338300520
|
|
rPT2 = -0.248712522974314
|
|
E+PT2 = -154.384548910209 +/- 3.877473418559634E-004
|
|
E+rPT2 = -154.369849094882 +/- 3.661089692752253E-004
|
|
|
|
* State 2
|
|
< S^2 > = -1.753322697066696E-016
|
|
E = -154.072662892999
|
|
Variance = 1.25654521754935
|
|
PT norm = 0.236056938697516
|
|
PT2 = -0.252939125511294
|
|
rPT2 = -0.239588561267953
|
|
E+PT2 = -154.325602018510 +/- 6.501555410937010E-005
|
|
E+rPT2 = -154.312251454267 +/- 6.158392078574325E-005
|
|
|
|
* State 3
|
|
< S^2 > = 1.686219574125963E-010
|
|
E = -153.929913655216
|
|
Variance = 1.26048256914540
|
|
PT norm = 0.246660180932097
|
|
PT2 = -0.263088844588662
|
|
rPT2 = -0.248000203483805
|
|
E+PT2 = -154.193002499805 +/- 3.809397597835143E-004
|
|
E+rPT2 = -154.177913858700 +/- 3.590921465677941E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.847367890940291E-002 1.31903650346717
|
|
Delta E = 0.191222916691885 5.20344263301067
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.894689169862882E-002 1.60402725078361
|
|
Delta E = 0.191546410403743 5.21224534871501
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.759764061573946E-002 1.56731224439840
|
|
Delta E = 0.191935236182388 5.22282584120210
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.391189203486
|
|
Vee = 149.688657259365
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.131575765168
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.210406163423
|
|
Vee = 149.609322144128
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.078601519252
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.193169964086
|
|
Vee = 145.190283798739
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.623152903086
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3182 -154.39027730
|
|
-0.4114 -154.39420844
|
|
-0.6198 -154.42935582
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3066 -154.32984859 0.06042870 1.64434942
|
|
-0.4102 -154.33625449 0.05795395 1.57700803
|
|
-0.6078 -154.35893672 0.07041910 1.91620201
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3073 -154.18811079 0.20216651 5.50123296
|
|
-0.3927 -154.19952702 0.19468143 5.29755354
|
|
-0.5831 -154.23278182 0.19657400 5.34905299
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 26770
|
|
* Number of unique alpha determinants 26770
|
|
|
|
.. >>>>> [ RES MEM : 25.067440 GB ] [ VIRT MEM : 32.151199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7234.033233 s ] [ CPU TIME: 512603.700129 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 176515
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3563853465020657
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0726362807 0.000008 0.134E-01 -153.7743075243 0.095198 0.114E+00 -153.6520839645 1.044738 0.119E+04
|
|
2 -154.1213088368 0.000001 0.581E-03 -153.9700913211 0.006697 0.109E-01 -153.8743388937 0.276610 0.304E+00
|
|
3 -154.1414883853 0.092471 0.356E-01 -154.1222420976 0.000000 0.122E-03 -153.9813908989 0.001096 0.939E-03
|
|
4 -154.1736185623 0.093928 0.141E-02 -154.1223431788 0.000000 0.588E-05 -153.9827772439 0.000315 0.228E-03
|
|
5 -154.1761062135 0.081328 0.122E-02 -154.1223537813 0.000000 0.522E-06 -153.9830586740 0.000103 0.307E-04
|
|
6 -154.1759625000 0.063551 0.892E-03 -154.1223547832 0.000000 0.617E-07 -153.9831117783 0.000043 0.911E-05
|
|
7 -154.1754826668 0.021480 0.187E-02 -154.1223549324 0.000000 0.133E-07 -153.9831292900 0.000031 0.384E-05
|
|
8 -154.1766500993 0.001837 0.277E-03 -154.1223549643 0.000000 0.513E-08 -153.9831374714 0.000025 0.922E-06
|
|
9 -154.1771201462 0.000182 0.434E-04 -154.1223549765 0.000000 0.106E-08 -153.9831396889 0.000023 0.242E-06
|
|
10 -154.1771891503 0.000036 0.107E-04 -154.1223549796 0.000000 0.235E-09 -153.9831401439 0.000022 0.120E-06
|
|
11 -154.1772075223 0.000005 0.163E-05 -154.1223549802 0.000000 0.678E-10 -153.9831401009 0.000017 0.214E-06
|
|
12 -154.1772111411 0.000001 0.291E-06 -154.1223549804 0.000000 0.189E-10 -153.9831399369 0.000003 0.415E-06
|
|
13 -154.1772117803 0.000000 0.646E-07 -154.1223549805 0.000000 0.573E-11 -153.9831403068 0.000000 0.923E-07
|
|
14 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07
|
|
1 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07
|
|
2 -154.1772119743 0.000000 0.798E-08 -154.1223549805 0.000000 0.652E-12 -153.9831404512 0.000000 0.470E-08
|
|
3 -154.1772119969 0.000000 0.371E-08 -154.1223549805 0.000000 0.257E-12 -153.9831404602 0.000000 0.150E-08
|
|
4 -154.1772120052 0.000000 0.114E-08 -154.1223549805 0.000000 0.768E-13 -153.9831404633 0.000000 0.589E-09
|
|
5 -154.1772120074 0.000000 0.300E-09 -154.1223549805 0.000000 0.225E-13 -153.9831404644 0.000000 0.287E-09
|
|
6 -154.1772120079 0.000000 0.669E-10 -154.1223549805 0.000000 0.615E-14 -153.9831404648 0.000000 0.159E-09
|
|
7 -154.1772120081 0.000000 0.167E-10 -154.1223549805 0.000000 0.177E-14 -153.9831404651 0.000000 0.208E-09
|
|
8 -154.1772120081 0.000000 0.526E-11 -154.1223549805 0.000000 0.476E-15 -153.9831404652 0.000000 0.189E-09
|
|
9 -154.1772120081 0.000000 0.114E-11 -154.1223549805 0.000000 0.145E-15 -153.9831404652 0.000000 0.173E-09
|
|
10 -154.1772120081 0.000000 0.231E-12 -154.1223549805 0.000000 0.434E-16 -153.9831404652 0.000000 0.162E-09
|
|
11 -154.1772120081 0.000000 0.296E-13 -154.1223549805 0.000000 0.992E-17 -153.9831404652 0.000000 0.149E-09
|
|
12 -154.1772120081 0.000000 0.636E-14 -154.1223549805 0.000000 0.207E-17 -153.9831404652 0.000000 0.129E-09
|
|
13 -154.1772120081 0.000000 0.173E-14 -154.1223549805 0.000000 0.418E-18 -153.9831404652 0.000000 0.109E-09
|
|
14 -154.1772120081 0.000000 0.558E-15 -154.1223549805 0.000000 0.994E-19 -153.9831404652 0.000000 0.756E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.485756 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7354.205665 s ] [ CPU TIME: 520709.949257 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 25.283073 GB ] [ VIRT MEM : 32.367096 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7354.223784 s ] [ CPU TIME: 520711.251427 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1772120080919
|
|
* S^2 of state 1 0.1358573292727270E-11
|
|
* Energy of state 2 -154.1223549805050
|
|
* S^2 of state 2 0.5726482322114014E-16
|
|
* Energy of state 3 -153.9831404651910
|
|
* S^2 of state 3 0.4162298987875662E-09
|
|
* Saved determinants 176515
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.240800 0.9098437 0.8857915
|
|
# Total weight 2.517077 0.9098437 1.771606
|
|
|
|
.. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7359.523582 s ] [ CPU TIME: 520815.400706 s ] <<<<< ..
|
|
|
|
* Number of generators 171591
|
|
|
|
.. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7359.524305 s ] [ CPU TIME: 520815.452345 s ] <<<<< ..
|
|
|
|
* Number of selectors 171591
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 18
|
|
* PT2 Energy denominator -154.1772120080919
|
|
* PT2 Energy denominator -154.1223549805050
|
|
* PT2 Energy denominator -153.9831404651910
|
|
|
|
.. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7359.833951 s ] [ CPU TIME: 520837.376784 s ] <<<<< ..
|
|
|
|
* Number of generators 87823
|
|
|
|
.. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7359.834442 s ] [ CPU TIME: 520837.412453 s ] <<<<< ..
|
|
|
|
* Number of selectors 87823
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 102663
|
|
* Number of fragmented tasks 6250
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 4.445961062647402
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3810310245 0.173E-02 1.0772647297 0.0419764644 428.9929
|
|
4 -154.3805219376 0.129E-02 1.0724457323 0.0419466142 520.0939
|
|
5 -154.3802111442 0.105E-02 1.0692505114 0.0419353970 559.4811
|
|
6 -154.3808171976 0.104E-02 1.0726068019 0.0420562227 627.1765
|
|
7 -154.3808133952 0.919E-03 1.0724907019 0.0420586931 709.5479
|
|
9 -154.3800980989 0.753E-03 1.0700502634 0.0418598438 887.2193
|
|
15 -154.3801452160 0.681E-03 1.0709127578 0.0418372053 930.3529
|
|
16 -154.3800854739 0.606E-03 1.0706586219 0.0418189166 960.5275
|
|
18 -154.3802203615 0.544E-03 1.0707754379 0.0418647277 980.7649
|
|
19 -154.3803884273 0.495E-03 1.0713781348 0.0419153771 1080.4250
|
|
20 -154.3802550898 0.488E-03 1.0708921420 0.0418814465 1121.9275
|
|
22 -154.3804094344 0.459E-03 1.0714952074 0.0419243688 1259.9529
|
|
27 -154.3803686963 0.369E-03 1.0714751991 0.0419134884 1282.9139
|
|
28 -154.3804915350 0.377E-03 1.0721791985 0.0419350479 1369.1756
|
|
30 -154.3807802647 0.413E-03 1.0736767529 0.0419938628 1399.2182
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8760.251789 s ] [ CPU TIME: 621299.989952 s ] <<<<< ..
|
|
|
|
* Number of generators 27176
|
|
|
|
.. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8760.252168 s ] [ CPU TIME: 621300.017810 s ] <<<<< ..
|
|
|
|
* Number of selectors 27176
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 27828
|
|
* Number of fragmented tasks 326
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 4.441367199718952
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3211536126 0.171E-02 1.0543195014 0.0407691233 937.2071
|
|
33 -154.3221766197 0.210E-03 1.0617617766 0.0408991825 939.4380
|
|
35 -154.3222063402 0.216E-03 1.0617486621 0.0409099345 958.9871
|
|
36 -154.3222657071 0.218E-03 1.0621203607 0.0409196852 978.9660
|
|
39 -154.3222433208 0.205E-03 1.0618106261 0.0409220338 983.4149
|
|
40 -154.3221742847 0.210E-03 1.0611962365 0.0409166481 988.0285
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9752.977258 s ] [ CPU TIME: 692504.290221 s ] <<<<< ..
|
|
|
|
* Number of generators 56901
|
|
|
|
.. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9752.977682 s ] [ CPU TIME: 692504.321261 s ] <<<<< ..
|
|
|
|
* Number of selectors 56901
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 6
|
|
* Number of tasks 63033
|
|
* Number of fragmented tasks 4844
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 4.443621167056262
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1890956611 0.215E-02 1.0610760867 0.0438532858 325.4970
|
|
4 -154.1893479113 0.156E-02 1.0606480902 0.0439583385 347.4159
|
|
5 -154.1895431827 0.120E-02 1.0626080086 0.0439485773 440.3313
|
|
6 -154.1896354147 0.937E-03 1.0629818024 0.0439697772 443.9300
|
|
7 -154.1903717977 0.108E-02 1.0675217222 0.0441026799 471.9919
|
|
8 -154.1899894835 0.100E-02 1.0651463814 0.0440329134 576.6717
|
|
11 -154.1908303900 0.797E-03 1.0689400998 0.0442341204 581.4408
|
|
12 -154.1908846544 0.743E-03 1.0691159932 0.0442509631 657.0153
|
|
13 -154.1907593825 0.648E-03 1.0686880930 0.0442122768 679.7607
|
|
14 -154.1906209238 0.602E-03 1.0678205778 0.0441876880 829.4856
|
|
18 -154.1903264152 0.511E-03 1.0668953618 0.0441062754 831.7910
|
|
20 -154.1903281943 0.445E-03 1.0672935763 0.0440896959 852.5081
|
|
22 -154.1901491300 0.403E-03 1.0667282509 0.0440405293 924.3361
|
|
27 -154.1900339041 0.347E-03 1.0666151474 0.0439982609 1015.3864
|
|
29 -154.1900414451 0.311E-03 1.0667709759 0.0439935169 1125.9554
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 305732
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.240800 0.9098437 0.8857915
|
|
# Total weight 2.517077 0.9098437 1.771606
|
|
|
|
.. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10880.078970 s ] [ CPU TIME: 773365.588272 s ] <<<<< ..
|
|
|
|
* Number of generators 171591
|
|
|
|
.. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10880.079643 s ] [ CPU TIME: 773365.637881 s ] <<<<< ..
|
|
|
|
* Number of selectors 171591
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 18
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.164432 0.8080664 1.062769
|
|
# Total weight 2.362158 0.8080664 2.125566
|
|
* Correlation ratio 0.7336603559084930
|
|
|
|
Summary at N_det = 176515
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.17721201 -154.12235498 -153.98314047
|
|
# Excit. (au) 0.00000000 0.05485703 0.19407154
|
|
# Excit. (eV) 0.00000000 1.49273634 5.28095773
|
|
# PT2 -0.20341068 0.00037678 -0.19981930 0.00021045 -0.20690098 0.00031062
|
|
# rPT2 -0.19521967 0.00036161 -0.19196475 0.00020218 -0.19818225 0.00029753
|
|
#
|
|
# E+PT2 -154.38062269 0.00037678 -154.32217428 0.00021045 -154.19004145 0.00031062
|
|
# E+rPT2 -154.37243168 0.00036161 -154.31431973 0.00020218 -154.18132271 0.00029753
|
|
# Excit. (au) 0.00000000 0.00053284 0.05844840 0.00043157 0.19058124 0.00048831
|
|
# Excit. (eV) 0.00000000 0.01449944 1.59046268 0.01174357 5.18598179 0.01328752
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 176515
|
|
N_states = 3
|
|
N_sop = 20100
|
|
|
|
* State 1
|
|
< S^2 > = 1.358573292727270E-012
|
|
E = -154.177212008092
|
|
Variance = 1.07297353264251
|
|
PT norm = 0.204836301847984
|
|
PT2 = -0.203410679854669
|
|
rPT2 = -0.195219670386081
|
|
E+PT2 = -154.380622687947 +/- 3.767778369089285E-004
|
|
E+rPT2 = -154.372431678478 +/- 3.616056206227417E-004
|
|
|
|
* State 2
|
|
< S^2 > = 5.726482322114014E-017
|
|
E = -154.122354980505
|
|
Variance = 1.06119623654173
|
|
PT norm = 0.202278639650604
|
|
PT2 = -0.199819304155984
|
|
rPT2 = -0.191964750038927
|
|
E+PT2 = -154.322174284661 +/- 2.104504532689842E-004
|
|
E+rPT2 = -154.314319730544 +/- 2.021780069148016E-004
|
|
|
|
* State 3
|
|
< S^2 > = 4.162298987875662E-010
|
|
E = -153.983140465191
|
|
Variance = 1.06677097594162
|
|
PT norm = 0.209746315699040
|
|
PT2 = -0.206900979920125
|
|
rPT2 = -0.198182245924971
|
|
E+PT2 = -154.190041445111 +/- 3.106161880180328E-004
|
|
E+rPT2 = -154.181322711116 +/- 2.975269318967534E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.485702758699063E-002 1.49273633623278
|
|
Delta E = 0.194071542900986 5.28095773066934
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.844840328567574E-002 1.59046268485765
|
|
Delta E = 0.190581242835530 5.18598179119103
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.811194793415098E-002 1.58130726483522
|
|
Delta E = 0.191108967362084 5.20034191260044
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.386521508844
|
|
Vee = 149.599203495463
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.160286398245
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.211809455465
|
|
Vee = 149.535728812700
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.103906055215
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.173132642564
|
|
Vee = 145.105683540113
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.634489030216
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2487 -154.38185670
|
|
-0.3182 -154.38611453
|
|
-0.4114 -154.39023649
|
|
-0.6198 -154.41772001
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2396 -154.32265666 0.05920004 1.61091581
|
|
-0.3066 -154.32650256 0.05961197 1.62212503
|
|
-0.4102 -154.33220804 0.05802845 1.57903522
|
|
-0.6078 -154.35078100 0.06693901 1.82150393
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2480 -154.19488356 0.18697313 5.08780006
|
|
-0.3073 -154.19159795 0.19451658 5.29306778
|
|
-0.3927 -154.19708600 0.19315049 5.25589460
|
|
-0.5831 -154.22278867 0.19493135 5.30435421
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 53557
|
|
* Number of unique alpha determinants 53557
|
|
|
|
.. >>>>> [ RES MEM : 27.896214 GB ] [ VIRT MEM : 34.031357 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10894.965250 s ] [ CPU TIME: 774417.361430 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 395155
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.7685884013772011
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1222511075 0.000038 0.825E-02 -153.9452772996 0.112769 0.163E+00 -153.7932162196 0.100964 0.127E+00
|
|
2 -154.1881072689 0.012886 0.173E-01 -154.1557477922 0.000002 0.358E-03 -154.0108370283 0.006580 0.104E-01
|
|
3 -154.2104337279 0.002354 0.126E-02 -154.1565444810 0.000000 0.642E-04 -154.0246411652 0.000976 0.112E-02
|
|
4 -154.2128873384 0.000663 0.143E-03 -154.1566165749 0.000000 0.689E-05 -154.0263315771 0.000254 0.279E-03
|
|
5 -154.2131764446 0.000181 0.315E-04 -154.1566274418 0.000000 0.979E-06 -154.0267409950 0.000068 0.455E-04
|
|
6 -154.2132266170 0.000059 0.896E-05 -154.1566291438 0.000000 0.119E-06 -154.0268309101 0.000022 0.115E-04
|
|
7 -154.2132418529 0.000019 0.187E-05 -154.1566294221 0.000000 0.166E-07 -154.0268576747 0.000013 0.551E-05
|
|
8 -154.2132455604 0.000009 0.452E-06 -154.1566294686 0.000000 0.538E-08 -154.0268704354 0.000009 0.223E-05
|
|
9 -154.2132462491 0.000005 0.335E-06 -154.1566294813 0.000000 0.161E-08 -154.0268758781 0.000008 0.994E-06
|
|
10 -154.2132465112 0.000002 0.163E-06 -154.1566294858 0.000000 0.362E-09 -154.0268772963 0.000008 0.657E-06
|
|
11 -154.2132466571 0.000000 0.289E-07 -154.1566294869 0.000000 0.916E-10 -154.0268775075 0.000007 0.513E-06
|
|
12 -154.2132467042 0.000000 0.391E-08 -154.1566294871 0.000000 0.254E-10 -154.0268774627 0.000006 0.288E-06
|
|
13 -154.2132467124 0.000000 0.838E-09 -154.1566294872 0.000000 0.741E-11 -154.0268774020 0.000005 0.142E-06
|
|
14 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07
|
|
1 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07
|
|
2 -154.2132467143 0.000000 0.609E-10 -154.1566294872 0.000000 0.829E-12 -154.0268773012 0.000003 0.174E-06
|
|
3 -154.2132467145 0.000000 0.184E-10 -154.1566294872 0.000000 0.316E-12 -154.0268772682 0.000000 0.362E-07
|
|
4 -154.2132467145 0.000000 0.536E-11 -154.1566294872 0.000000 0.939E-13 -154.0268773270 0.000000 0.316E-07
|
|
5 -154.2132467145 0.000000 0.189E-11 -154.1566294872 0.000000 0.261E-13 -154.0268773415 0.000000 0.270E-07
|
|
6 -154.2132467145 0.000000 0.544E-12 -154.1566294872 0.000000 0.731E-14 -154.0268773439 0.000000 0.198E-07
|
|
7 -154.2132467145 0.000000 0.156E-12 -154.1566294872 0.000000 0.200E-14 -154.0268773421 0.000000 0.137E-07
|
|
8 -154.2132467145 0.000000 0.438E-13 -154.1566294872 0.000000 0.481E-15 -154.0268773394 0.000000 0.851E-08
|
|
9 -154.2132467145 0.000000 0.104E-13 -154.1566294872 0.000000 0.137E-15 -154.0268773362 0.000000 0.329E-08
|
|
10 -154.2132467145 -0.000000 0.277E-14 -154.1566294872 0.000000 0.407E-16 -154.0268773347 0.000000 0.816E-09
|
|
11 -154.2132467145 -0.000000 0.677E-15 -154.1566294872 0.000000 0.101E-16 -154.0268773343 0.000000 0.162E-09
|
|
12 -154.2132467145 -0.000000 0.159E-15 -154.1566294872 0.000000 0.221E-17 -154.0268773343 0.000000 0.386E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 28.431175 GB ] [ VIRT MEM : 34.567348 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11271.462559 s ] [ CPU TIME: 800579.576821 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 27.989758 GB ] [ VIRT MEM : 34.125443 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11271.520089 s ] [ CPU TIME: 800583.709133 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.2132467145308
|
|
* S^2 of state 1 -0.2206446785109824E-13
|
|
* Energy of state 2 -154.1566294872317
|
|
* S^2 of state 2 0.1446411681918217E-15
|
|
* Energy of state 3 -154.0268773342894
|
|
* S^2 of state 3 0.2494950194413462E-09
|
|
* Saved determinants 395155
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.164432 0.8080664 1.062769
|
|
# Total weight 2.360662 0.8080664 2.127276
|
|
|
|
.. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11282.880099 s ] [ CPU TIME: 800758.405809 s ] <<<<< ..
|
|
|
|
* Number of generators 387386
|
|
|
|
.. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11282.881305 s ] [ CPU TIME: 800758.492915 s ] <<<<< ..
|
|
|
|
* Number of selectors 387386
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 39
|
|
* PT2 Energy denominator -154.2132467145308
|
|
* PT2 Energy denominator -154.1566294872317
|
|
* PT2 Energy denominator -154.0268773342894
|
|
|
|
.. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11283.476667 s ] [ CPU TIME: 800791.194150 s ] <<<<< ..
|
|
|
|
* Number of generators 192406
|
|
|
|
.. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11283.477433 s ] [ CPU TIME: 800791.249782 s ] <<<<< ..
|
|
|
|
* Number of selectors 192406
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 20
|
|
* Number of tasks 223171
|
|
* Number of fragmented tasks 8031
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.800784437432885
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3775580146 0.956E-03 0.9048148059 0.0324159108 740.1785
|
|
4 -154.3780255491 0.847E-03 0.9068387088 0.0325234347 756.5745
|
|
5 -154.3785263037 0.774E-03 0.9109514088 0.0325668547 963.5874
|
|
6 -154.3778947614 0.832E-03 0.9073026637 0.0324413636 1010.2806
|
|
7 -154.3780070703 0.741E-03 0.9076287140 0.0324814480 1118.3154
|
|
8 -154.3777417314 0.745E-03 0.9063796872 0.0324169349 1329.1365
|
|
9 -154.3782048104 0.814E-03 0.9094200320 0.0324981929 1391.8764
|
|
14 -154.3782524792 0.447E-03 0.9102141786 0.0324877164 1566.5984
|
|
18 -154.3783353678 0.321E-03 0.9116365629 0.0324741998 1585.6265
|
|
19 -154.3783232638 0.304E-03 0.9118436733 0.0324638861 1743.8500
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13029.883777 s ] [ CPU TIME: 926016.211720 s ] <<<<< ..
|
|
|
|
* Number of generators 54080
|
|
|
|
.. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13029.884230 s ] [ CPU TIME: 926016.244554 s ] <<<<< ..
|
|
|
|
* Number of selectors 54080
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 6
|
|
* Number of tasks 60144
|
|
* Number of fragmented tasks 4672
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.790293967723846
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3182172346 0.138E-02 0.9009365472 0.0314468889 787.9171
|
|
12 -154.3206258780 0.737E-03 0.9110408367 0.0320257374 868.3322
|
|
15 -154.3201275353 0.594E-03 0.9088986841 0.0319082187 969.3239
|
|
20 -154.3200127405 0.429E-03 0.9084116199 0.0318773311 987.0949
|
|
22 -154.3198305354 0.402E-03 0.9075389550 0.0318364401 993.6979
|
|
23 -154.3198283067 0.384E-03 0.9073941615 0.0318400935 1004.1450
|
|
24 -154.3198800803 0.371E-03 0.9076163492 0.0318524038 1050.5719
|
|
25 -154.3198696576 0.358E-03 0.9075669156 0.0318488303 1055.8920
|
|
26 -154.3198141651 0.349E-03 0.9074029816 0.0318352255 1065.1889
|
|
27 -154.3198575631 0.338E-03 0.9075662493 0.0318464873 1133.8109
|
|
28 -154.3199055953 0.315E-03 0.9078643370 0.0318539683 1172.6619
|
|
29 -154.3199434319 0.306E-03 0.9081156903 0.0318608657 1228.2100
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14259.929631 s ] [ CPU TIME: 1014177.485652 s ] <<<<< ..
|
|
|
|
* Number of generators 141669
|
|
|
|
.. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14259.930294 s ] [ CPU TIME: 1014177.533056 s ] <<<<< ..
|
|
|
|
* Number of selectors 141669
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 15
|
|
* Number of tasks 159209
|
|
* Number of fragmented tasks 6652
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.796942016594112
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1868743358 0.218E-02 0.8727982406 0.0320450037 727.4551
|
|
4 -154.1875640305 0.162E-02 0.8770563711 0.0321300167 805.1639
|
|
7 -154.1873083281 0.876E-03 0.8757770660 0.0320647148 902.1750
|
|
8 -154.1869937086 0.821E-03 0.8738659805 0.0320037718 930.7559
|
|
9 -154.1869397594 0.744E-03 0.8738182120 0.0319866072 1085.8459
|
|
12 -154.1873784239 0.536E-03 0.8760492621 0.0320704718 1201.6809
|
|
14 -154.1873359542 0.433E-03 0.8760675311 0.0320539269 1275.2113
|
|
17 -154.1872814303 0.372E-03 0.8762124038 0.0320274990 1285.6119
|
|
18 -154.1872270474 0.355E-03 0.8759467944 0.0320201742 1299.8984
|
|
19 -154.1872425983 0.351E-03 0.8762071782 0.0320166570 1334.5413
|
|
20 -154.1870720403 0.361E-03 0.8755489903 0.0319730072 1500.1959
|
|
24 -154.1871648980 0.358E-03 0.8759862065 0.0319949891 1677.0824
|
|
27 -154.1869327357 0.351E-03 0.8745390659 0.0319590866 1807.6150
|
|
29 -154.1870719773 0.326E-03 0.8751304713 0.0319910332 1868.4079
|
|
33 -154.1870645419 0.265E-03 0.8752628448 0.0319821282 1911.7468
|
|
34 -154.1870388258 0.284E-03 0.8749944016 0.0319811317 1947.0559
|
|
36 -154.1870754370 0.286E-03 0.8754078383 0.0319795927 1966.9494
|
|
37 -154.1870826969 0.278E-03 0.8754318286 0.0319823958 2038.9400
|
|
40 -154.1871245369 0.262E-03 0.8756393201 0.0319908039 2042.9478
|
|
41 -154.1870559437 0.258E-03 0.8750174637 0.0319843718 2277.1585
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 684428
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.164432 0.8080664 1.062769
|
|
# Total weight 2.360662 0.8080664 2.127276
|
|
|
|
.. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16539.778855 s ] [ CPU TIME: 1177629.583840 s ] <<<<< ..
|
|
|
|
* Number of generators 387386
|
|
|
|
.. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16539.780043 s ] [ CPU TIME: 1177629.669650 s ] <<<<< ..
|
|
|
|
* Number of selectors 387386
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 39
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.111048 0.8648452 1.040708
|
|
# Total weight 2.252437 0.8648452 2.083117
|
|
* Correlation ratio 0.7822398342729882
|
|
|
|
Summary at N_det = 395155
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.21324671 -154.15662949 -154.02687733
|
|
# Excit. (au) 0.00000000 0.05661723 0.18636938
|
|
# Excit. (eV) 0.00000000 1.54063383 5.07137113
|
|
# PT2 -0.16490970 0.00027531 -0.16339525 0.00028864 -0.16017861 0.00025804
|
|
# rPT2 -0.15973119 0.00026667 -0.15834748 0.00027972 -0.15521418 0.00025004
|
|
#
|
|
# E+PT2 -154.37815642 0.00027531 -154.32002474 0.00028864 -154.18705594 0.00025804
|
|
# E+rPT2 -154.37297790 0.00026667 -154.31497696 0.00027972 -154.18209152 0.00025004
|
|
# Excit. (au) 0.00000000 0.00038935 0.05813167 0.00039889 0.19110047 0.00037733
|
|
# Excit. (eV) 0.00000000 0.01059475 1.58184404 0.01085426 5.20011076 0.01026776
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 395155
|
|
N_states = 3
|
|
N_sop = 40154
|
|
|
|
* State 1
|
|
< S^2 > = -2.206446785109824E-014
|
|
E = -154.213246714531
|
|
Variance = 0.911068813801539
|
|
PT norm = 0.180056046339523
|
|
PT2 = -0.164909701872914
|
|
rPT2 = -0.159731188033460
|
|
E+PT2 = -154.378156416404 +/- 2.753118905261598E-004
|
|
E+rPT2 = -154.372977902564 +/- 2.666665141834478E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.446411681918217E-016
|
|
E = -154.156629487232
|
|
Variance = 0.908525846034389
|
|
PT norm = 0.178543726727423
|
|
PT2 = -0.163395254990284
|
|
rPT2 = -0.158347475947957
|
|
E+PT2 = -154.320024742222 +/- 2.886413545106807E-004
|
|
E+rPT2 = -154.314976963180 +/- 2.797243404876318E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.494950194413462E-010
|
|
E = -154.026877334289
|
|
Variance = 0.875017463683371
|
|
PT norm = 0.178841750742791
|
|
PT2 = -0.160178609382432
|
|
rPT2 = -0.155214181297813
|
|
E+PT2 = -154.187055943672 +/- 2.580382648912551E-004
|
|
E+rPT2 = -154.182091515587 +/- 2.500408649008847E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.661722729911389E-002 1.54063382876728
|
|
Delta E = 0.186369380241388 5.07137112754315
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.813167418174348E-002 1.58184404358271
|
|
Delta E = 0.191100472731869 5.20011076184836
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.800093938461259E-002 1.57828656716316
|
|
Delta E = 0.190886386977013 5.19428518945771
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.356887237079
|
|
Vee = 149.521766942777
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.172053972727
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.203786271220
|
|
Vee = 149.474667550457
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.122669626486
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.207837092188
|
|
Vee = 145.070684429529
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.660455721325
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1952 -154.37543642
|
|
-0.2487 -154.37903948
|
|
-0.3182 -154.38297603
|
|
-0.4114 -154.38697134
|
|
-0.6198 -154.40959724
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1920 -154.31807273 0.05736369 1.56094619
|
|
-0.2396 -154.32057575 0.05846373 1.59087976
|
|
-0.3066 -154.32399524 0.05898078 1.60494950
|
|
-0.4102 -154.32910401 0.05786733 1.57465075
|
|
-0.6078 -154.34487565 0.06472159 1.76116492
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1982 -154.18486868 0.19056774 5.18561435
|
|
-0.2480 -154.18959232 0.18944716 5.15512181
|
|
-0.3073 -154.18969823 0.19327780 5.25935878
|
|
-0.3927 -154.19398462 0.19298672 5.25143818
|
|
-0.5831 -154.21470736 0.19488988 5.30322575
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 113814
|
|
* Number of unique alpha determinants 113814
|
|
|
|
.. >>>>> [ RES MEM : 34.783810 GB ] [ VIRT MEM : 40.496075 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16600.063668 s ] [ CPU TIME: 1181873.238523 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 924082
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 1.745034810155630
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.9613614961 0.125370 0.148E+00 -153.8328951315 0.098263 0.122E+00 -149.9827061469 0.860909 0.310E+05
|
|
2 -154.2204393668 0.008125 0.916E-02 -154.0409524139 0.006857 0.890E-02 -152.0765475236 0.750882 0.715E+04
|
|
3 -154.2370024420 0.001773 0.155E-02 -154.0557207477 0.001113 0.113E-02 -153.7504242346 0.057556 0.507E+00
|
|
4 -154.2392373545 0.000816 0.193E-03 -154.1284478008 0.005716 0.323E-01 -154.0576208552 0.000278 0.212E-03
|
|
5 -154.2396014812 0.000329 0.322E-04 -154.1715806601 0.000895 0.467E-02 -154.0580219937 0.000073 0.467E-04
|
|
6 -154.2396602995 0.000291 0.791E-05 -154.1789745127 0.000154 0.617E-03 -154.0581319965 0.000026 0.166E-04
|
|
7 -154.2396728540 0.000238 0.338E-05 -154.1803373425 0.000029 0.108E-03 -154.0581731366 0.000011 0.632E-05
|
|
8 -154.2396742326 0.000162 0.537E-05 -154.1805428886 0.000008 0.167E-04 -154.0581909740 0.000005 0.225E-05
|
|
9 -154.2396745236 0.000078 0.335E-05 -154.1805764646 0.000003 0.374E-05 -154.0581969683 0.000004 0.895E-06
|
|
10 -154.2396764700 0.000017 0.129E-05 -154.1805850058 0.000001 0.721E-06 -154.0581985613 0.000003 0.444E-06
|
|
11 -154.2396786451 0.000002 0.346E-06 -154.1805868388 0.000000 0.169E-06 -154.0581989877 0.000001 0.153E-06
|
|
12 -154.2396793365 0.000000 0.837E-07 -154.1805872381 0.000000 0.536E-07 -154.0581991188 0.000000 0.446E-07
|
|
13 -154.2396794901 0.000000 0.204E-07 -154.1805873445 0.000000 0.144E-07 -154.0581991629 0.000000 0.148E-07
|
|
14 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08
|
|
1 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08
|
|
2 -154.2396795395 0.000000 0.125E-08 -154.1805873844 0.000000 0.109E-08 -154.0581991822 0.000000 0.131E-08
|
|
3 -154.2396795421 0.000000 0.462E-09 -154.1805873873 0.000000 0.481E-09 -154.0581991856 0.000000 0.177E-08
|
|
4 -154.2396795429 0.000000 0.889E-10 -154.1805873884 0.000000 0.150E-09 -154.0581991877 0.000000 0.209E-08
|
|
5 -154.2396795431 0.000000 0.200E-10 -154.1805873887 0.000000 0.428E-10 -154.0581991875 0.000000 0.218E-08
|
|
6 -154.2396795432 0.000000 0.512E-11 -154.1805873888 0.000000 0.117E-10 -154.0581991880 0.000000 0.459E-08
|
|
7 -154.2396795432 0.000000 0.134E-11 -154.1805873888 0.000000 0.256E-11 -154.0581991880 0.000000 0.485E-08
|
|
8 -154.2396795432 0.000000 0.306E-12 -154.1805873888 0.000000 0.608E-12 -154.0581991875 0.000000 0.407E-08
|
|
9 -154.2396795432 -0.000000 0.974E-13 -154.1805873888 0.000000 0.164E-12 -154.0581991864 0.000000 0.270E-08
|
|
10 -154.2396795432 -0.000000 0.247E-13 -154.1805873888 0.000000 0.417E-13 -154.0581991850 0.000000 0.989E-09
|
|
11 -154.2396795432 -0.000000 0.663E-14 -154.1805873888 0.000000 0.112E-13 -154.0581991845 0.000000 0.188E-09
|
|
12 -154.2396795432 -0.000000 0.172E-14 -154.1805873889 0.000000 0.277E-14 -154.0581991844 0.000000 0.291E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 35.665874 GB ] [ VIRT MEM : 41.323948 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18130.774326 s ] [ CPU TIME: 1288655.815420 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 34.633301 GB ] [ VIRT MEM : 40.289757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18130.908253 s ] [ CPU TIME: 1288661.724294 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.2396795432030
|
|
* S^2 of state 1 -0.3721914316489950E-12
|
|
* Energy of state 2 -154.1805873888505
|
|
* S^2 of state 2 0.2652197415998219E-14
|
|
* Energy of state 3 -154.0581991843887
|
|
* S^2 of state 3 0.2096300022916519E-09
|
|
* Saved determinants 924082
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.111048 0.8648452 1.040708
|
|
# Total weight 2.254386 0.8648452 2.087250
|
|
|
|
.. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18156.905951 s ] [ CPU TIME: 1289005.558572 s ] <<<<< ..
|
|
|
|
* Number of generators 906659
|
|
|
|
.. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18156.908259 s ] [ CPU TIME: 1289005.722620 s ] <<<<< ..
|
|
|
|
* Number of selectors 906659
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 91
|
|
* PT2 Energy denominator -154.2396795432030
|
|
* PT2 Energy denominator -154.1805873888505
|
|
* PT2 Energy denominator -154.0581991843887
|
|
|
|
.. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18158.318537 s ] [ CPU TIME: 1289060.855671 s ] <<<<< ..
|
|
|
|
* Number of generators 424701
|
|
|
|
.. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18158.319803 s ] [ CPU TIME: 1289060.947257 s ] <<<<< ..
|
|
|
|
* Number of selectors 424701
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 43
|
|
* Number of tasks 488220
|
|
* Number of fragmented tasks 9507
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 22.75337255101651
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3760264776 0.387E-03 0.7836764102 0.0257120323 1307.1749
|
|
4 -154.3750744663 0.112E-02 0.7789640923 0.0255115716 1656.8679
|
|
6 -154.3761997781 0.106E-02 0.7846120578 0.0257396990 2023.3101
|
|
7 -154.3765112752 0.971E-03 0.7871372328 0.0257699033 2084.1989
|
|
11 -154.3768727473 0.684E-03 0.7869203779 0.0259231490 2344.2259
|
|
14 -154.3768877139 0.621E-03 0.7874210676 0.0259098911 2528.2210
|
|
18 -154.3768435859 0.494E-03 0.7869073844 0.0259073052 2799.9428
|
|
20 -154.3766598833 0.461E-03 0.7863359287 0.0258601380 3059.7281
|
|
24 -154.3767114731 0.386E-03 0.7864772797 0.0258756513 3172.3868
|
|
27 -154.3765993344 0.359E-03 0.7855914499 0.0258616782 3460.8188
|
|
28 -154.3765567381 0.348E-03 0.7852598782 0.0258563081 3523.9379
|
|
29 -154.3766007320 0.339E-03 0.7855983271 0.0258624472 3614.6979
|
|
30 -154.3765976046 0.327E-03 0.7855489133 0.0258666163 3703.5391
|
|
31 -154.3765438081 0.321E-03 0.7851749559 0.0258579925 3750.0819
|
|
33 -154.3766926079 0.340E-03 0.7860393373 0.0258872692 3976.8328
|
|
34 -154.3767048329 0.328E-03 0.7859904702 0.0258934984 3992.6489
|
|
36 -154.3766987658 0.319E-03 0.7861829330 0.0258856298 4174.1509
|
|
39 -154.3765691903 0.297E-03 0.7857115116 0.0258551383 4250.2568
|
|
43 -154.3766048500 0.265E-03 0.7858455903 0.0258640630 4613.5418
|
|
44 -154.3766351340 0.260E-03 0.7860518882 0.0258680817 4615.2568
|
|
50 -154.3766703596 0.253E-03 0.7859254397 0.0258833989 4723.7100
|
|
51 -154.3766762317 0.248E-03 0.7859029818 0.0258856368 4734.4208
|
|
53 -154.3766598974 0.239E-03 0.7857965625 0.0258852880 4948.4771
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23149.391896 s ] [ CPU TIME: 1645562.616044 s ] <<<<< ..
|
|
|
|
* Number of generators 111941
|
|
|
|
.. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23149.392458 s ] [ CPU TIME: 1645562.657517 s ] <<<<< ..
|
|
|
|
* Number of selectors 111941
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 126181
|
|
* Number of fragmented tasks 5509
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 22.72967943202704
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3168133990 0.178E-02 0.7805842346 0.0257447502 691.1664
|
|
5 -154.3171306068 0.921E-03 0.7827649626 0.0257868664 737.1022
|
|
6 -154.3176821855 0.922E-03 0.7851296919 0.0259218234 812.3712
|
|
7 -154.3183377700 0.101E-02 0.7885292292 0.0260603469 897.1562
|
|
8 -154.3181007244 0.782E-03 0.7879904977 0.0259880198 1038.5901
|
|
10 -154.3181039297 0.618E-03 0.7874851547 0.0260158946 1070.6652
|
|
11 -154.3182946182 0.586E-03 0.7888456694 0.0260456083 1072.9932
|
|
12 -154.3183619431 0.522E-03 0.7888951020 0.0260668194 1151.3981
|
|
14 -154.3179593826 0.530E-03 0.7870784004 0.0259722932 1189.7193
|
|
15 -154.3178735466 0.492E-03 0.7862061315 0.0259696330 1281.8963
|
|
17 -154.3176904985 0.425E-03 0.7849994453 0.0259458329 1297.0003
|
|
19 -154.3176791304 0.380E-03 0.7853889366 0.0259256022 1397.3291
|
|
20 -154.3176868127 0.351E-03 0.7857760619 0.0259147297 1407.1376
|
|
22 -154.3178076613 0.334E-03 0.7869035720 0.0259288935 1448.7291
|
|
23 -154.3178459696 0.298E-03 0.7871692094 0.0259337188 1503.5244
|
|
24 -154.3179552311 0.306E-03 0.7879677628 0.0259508859 1591.7891
|
|
26 -154.3181913547 0.347E-03 0.7894856052 0.0259906517 1612.3475
|
|
27 -154.3183207139 0.358E-03 0.7901401560 0.0260144981 1656.9751
|
|
28 -154.3182766264 0.348E-03 0.7898695623 0.0260080126 1719.3331
|
|
29 -154.3183158426 0.347E-03 0.7902917098 0.0260086767 1779.3382
|
|
30 -154.3182914418 0.336E-03 0.7900779498 0.0260061669 1814.5191
|
|
32 -154.3183099162 0.318E-03 0.7903415103 0.0260048128 2018.8012
|
|
38 -154.3182019668 0.300E-03 0.7893666513 0.0259982411 2029.3400
|
|
39 -154.3182331209 0.294E-03 0.7896353902 0.0260012097 2066.7881
|
|
41 -154.3182793675 0.287E-03 0.7895946037 0.0260177444 2102.6531
|
|
42 -154.3182527684 0.281E-03 0.7893187401 0.0260161513 2167.0853
|
|
44 -154.3182753646 0.275E-03 0.7896850562 0.0260126717 2214.5862
|
|
45 -154.3183188332 0.279E-03 0.7899682123 0.0260200724 2230.0494
|
|
47 -154.3183138552 0.267E-03 0.7901078915 0.0260156537 2314.1559
|
|
48 -154.3183741847 0.264E-03 0.7904131702 0.0260267832 2330.4463
|
|
50 -154.3183861818 0.255E-03 0.7902466774 0.0260353020 2354.6737
|
|
51 -154.3184005651 0.250E-03 0.7903976015 0.0260361452 2446.7682
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25600.453177 s ] [ CPU TIME: 1817676.936260 s ] <<<<< ..
|
|
|
|
* Number of generators 372218
|
|
|
|
.. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25600.454353 s ] [ CPU TIME: 1817677.021442 s ] <<<<< ..
|
|
|
|
* Number of selectors 372218
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 38
|
|
* Number of tasks 424522
|
|
* Number of fragmented tasks 8144
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 22.74940479122102
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1842280466 0.919E-03 0.7190739806 0.0240931290 1115.5511
|
|
4 -154.1845039574 0.653E-03 0.7192216248 0.0241834601 1301.5130
|
|
5 -154.1847699727 0.593E-03 0.7203956107 0.0242146240 1516.8780
|
|
7 -154.1858800575 0.801E-03 0.7278450484 0.0243835865 1588.6990
|
|
8 -154.1856553902 0.700E-03 0.7264485718 0.0243432899 1754.1449
|
|
9 -154.1858592186 0.665E-03 0.7279093055 0.0243750605 1766.2513
|
|
10 -154.1859427383 0.614E-03 0.7289347116 0.0243802363 1868.8991
|
|
11 -154.1859474642 0.558E-03 0.7288880858 0.0243813167 1949.3400
|
|
12 -154.1859929862 0.500E-03 0.7290988738 0.0243866897 2364.4191
|
|
14 -154.1860195139 0.485E-03 0.7291208126 0.0243983269 2659.9959
|
|
23 -154.1857880411 0.424E-03 0.7288478483 0.0243206805 2750.3769
|
|
26 -154.1857436226 0.379E-03 0.7286842012 0.0243065779 2772.8098
|
|
27 -154.1858555823 0.382E-03 0.7293992597 0.0243229717 2939.3829
|
|
28 -154.1858438224 0.367E-03 0.7292167334 0.0243259343 3110.3260
|
|
29 -154.1860033954 0.389E-03 0.7305183849 0.0243416358 3249.2000
|
|
32 -154.1860340362 0.355E-03 0.7308647667 0.0243468169 3263.0739
|
|
33 -154.1859636553 0.351E-03 0.7303561352 0.0243372608 3314.9035
|
|
34 -154.1860088729 0.306E-03 0.7302781229 0.0243568600 3498.6998
|
|
38 -154.1859667951 0.276E-03 0.7299733542 0.0243529195 3575.9049
|
|
41 -154.1860637676 0.252E-03 0.7305913476 0.0243661849 3578.9112
|
|
42 -154.1860802713 0.246E-03 0.7306386989 0.0243709365 3733.3470
|
|
43 -154.1860253611 0.231E-03 0.7302831353 0.0243621358 4038.9584
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 1600556
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.111048 0.8648452 1.040708
|
|
# Total weight 2.254386 0.8648452 2.087250
|
|
|
|
.. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29645.242766 s ] [ CPU TIME: 2106537.464912 s ] <<<<< ..
|
|
|
|
* Number of generators 906659
|
|
|
|
.. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29645.245146 s ] [ CPU TIME: 2106537.633986 s ] <<<<< ..
|
|
|
|
* Number of selectors 906659
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 91
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.143429 1.055114 0.8288794
|
|
# Total weight 2.320091 1.055114 1.662405
|
|
* Correlation ratio 0.8179225381954790
|
|
|
|
Summary at N_det = 924082
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.23967954 -154.18058739 -154.05819918
|
|
# Excit. (au) 0.00000000 0.05909215 0.18148036
|
|
# Excit. (eV) 0.00000000 1.60798005 4.93833403
|
|
# PT2 -0.13707591 0.00024014 -0.13781364 0.00024041 -0.12788836 0.00023447
|
|
# rPT2 -0.13361488 0.00023407 -0.13431619 0.00023431 -0.12484551 0.00022889
|
|
#
|
|
# E+PT2 -154.37675546 0.00024014 -154.31840103 0.00024041 -154.18608755 0.00023447
|
|
# E+rPT2 -154.37329443 0.00023407 -154.31490358 0.00023431 -154.18304469 0.00022889
|
|
# Excit. (au) 0.00000000 0.00033961 0.05835443 0.00033980 0.19066791 0.00033562
|
|
# Excit. (eV) 0.00000000 0.00924113 1.58790545 0.00924637 5.18834016 0.00913267
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 924082
|
|
N_states = 3
|
|
N_sop = 82977
|
|
|
|
* State 1
|
|
< S^2 > = -3.721914316489950E-013
|
|
E = -154.239679543203
|
|
Variance = 0.786332896794573
|
|
PT norm = 0.160944198876299
|
|
PT2 = -0.137075914802099
|
|
rPT2 = -0.133614883770958
|
|
E+PT2 = -154.376755458005 +/- 2.401371449586480E-004
|
|
E+rPT2 = -154.373294426974 +/- 2.340739199812235E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.652197415998219E-015
|
|
E = -154.180587388850
|
|
Variance = 0.790329326531235
|
|
PT norm = 0.161365893594239
|
|
PT2 = -0.137813642660540
|
|
rPT2 = -0.134316189890800
|
|
E+PT2 = -154.318401031511 +/- 2.404094714257097E-004
|
|
E+rPT2 = -154.314903578741 +/- 2.343083282044920E-004
|
|
|
|
* State 3
|
|
< S^2 > = 2.096300022916519E-010
|
|
E = -154.058199184389
|
|
Variance = 0.730639308262550
|
|
PT norm = 0.156118400049324
|
|
PT2 = -0.127888362231063
|
|
rPT2 = -0.124845508296138
|
|
E+PT2 = -154.186087546620 +/- 2.344664484443688E-004
|
|
E+rPT2 = -154.183044692685 +/- 2.288877769936567E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.909215435255533E-002 1.60798005047678
|
|
Delta E = 0.181480358814298 4.93833402630276
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.835442649411418E-002 1.58790544510739
|
|
Delta E = 0.190667911385334 5.18834016347610
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.839084823270468E-002 1.58889653148255
|
|
Delta E = 0.190249734289097 5.17696098064407
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.348488885223
|
|
Vee = 149.466522251230
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.192467483745
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.193855350117
|
|
Vee = 149.423813099373
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.139635254848
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.286056623435
|
|
Vee = 145.074494814972
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.703543017029
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1597 -154.37491381
|
|
-0.1952 -154.37519515
|
|
-0.2487 -154.37767410
|
|
-0.3182 -154.38100588
|
|
-0.4114 -154.38464758
|
|
-0.6198 -154.40379904
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1583 -154.31449342 0.06042040 1.64412336
|
|
-0.1920 -154.31646699 0.05872816 1.59807539
|
|
-0.2396 -154.31884636 0.05882774 1.60078484
|
|
-0.3066 -154.32198934 0.05901654 1.60592254
|
|
-0.4102 -154.32664362 0.05800396 1.57836885
|
|
-0.6078 -154.34041333 0.06338571 1.72481372
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1552 -154.18696320 0.18795061 5.11439866
|
|
-0.1982 -154.18583689 0.18935826 5.15270263
|
|
-0.2480 -154.18836303 0.18931107 5.15141873
|
|
-0.3073 -154.18881677 0.19218912 5.22973434
|
|
-0.3927 -154.19216182 0.19248576 5.23780641
|
|
-0.5831 -154.20910992 0.19468911 5.29776266
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 239198
|
|
* Number of unique alpha determinants 239198
|
|
|
|
.. >>>>> [ RES MEM : 42.003963 GB ] [ VIRT MEM : 47.952003 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29907.642102 s ] [ CPU TIME: 2124220.835661 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2255338
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 4.082738425582647
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1788186699 0.000856 0.547E-02 -153.9474809613 0.133249 0.249E+00 -153.8008487584 0.122878 0.198E+00
|
|
2 -154.2256622355 0.008319 0.163E-01 -154.1999021013 0.000056 0.292E-03 -154.0510398032 0.007501 0.131E-01
|
|
3 -154.2540099692 0.002155 0.177E-02 -154.2007489002 0.000005 0.410E-04 -154.0737425301 0.001611 0.173E-02
|
|
4 -154.2579036914 0.000431 0.253E-03 -154.2008420420 0.000001 0.143E-04 -154.0767269322 0.000600 0.489E-03
|
|
5 -154.2585253574 0.000097 0.652E-04 -154.2008638557 0.000000 0.315E-05 -154.0775205080 0.000328 0.959E-04
|
|
6 -154.2586451861 0.000059 0.172E-04 -154.2008699768 0.000000 0.556E-06 -154.0777478805 0.000214 0.324E-04
|
|
7 -154.2586820915 0.000039 0.357E-05 -154.2008710491 0.000000 0.563E-07 -154.0778085947 0.000251 0.889E-05
|
|
8 -154.2586913542 0.000031 0.137E-05 -154.2008712017 0.000000 0.101E-07 -154.0778300604 0.000222 0.322E-05
|
|
9 -154.2586935233 0.000034 0.254E-06 -154.2008712290 0.000000 0.270E-08 -154.0778372131 0.000224 0.155E-05
|
|
10 -154.2586941231 0.000030 0.306E-06 -154.2008712356 0.000000 0.649E-09 -154.0778396625 0.000230 0.656E-06
|
|
11 -154.2586938969 0.000020 0.435E-06 -154.2008712372 0.000000 0.120E-09 -154.0778406991 0.000225 0.124E-05
|
|
12 -154.2586939083 0.000003 0.357E-06 -154.2008712375 0.000000 0.294E-10 -154.0778407534 0.000225 0.112E-05
|
|
13 -154.2586944114 0.000000 0.546E-07 -154.2008712376 0.000000 0.838E-11 -154.0778405759 0.000221 0.984E-06
|
|
14 -154.2586945333 0.000000 0.105E-07 -154.2008712377 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05
|
|
1 -154.2586945333 0.000000 0.105E-07 -154.2008712375 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05
|
|
2 -154.2586945536 0.000000 0.298E-08 -154.2008712374 0.000000 0.877E-12 -154.0778399932 0.000207 0.149E-05
|
|
3 -154.2586945618 0.000000 0.860E-09 -154.2008712374 0.000000 0.381E-12 -154.0778376695 0.000150 0.328E-05
|
|
4 -154.2586945635 0.000000 0.240E-09 -154.2008712374 0.000000 0.128E-12 -154.0778373237 0.000078 0.403E-05
|
|
5 -154.2586945639 0.000000 0.146E-09 -154.2008712374 0.000000 0.386E-13 -154.0778413541 0.000058 0.513E-05
|
|
6 -154.2586945641 0.000000 0.412E-10 -154.2008712374 0.000000 0.108E-13 -154.0778422012 0.000036 0.364E-05
|
|
7 -154.2586945641 0.000000 0.641E-11 -154.2008712374 0.000000 0.231E-14 -154.0778413919 0.000012 0.152E-05
|
|
8 -154.2586945642 0.000000 0.153E-11 -154.2008712374 0.000000 0.668E-15 -154.0778409709 0.000002 0.239E-06
|
|
9 -154.2586945642 0.000000 0.400E-12 -154.2008712375 0.000000 0.176E-15 -154.0778410060 0.000000 0.464E-07
|
|
10 -154.2586945642 0.000000 0.124E-12 -154.2008712375 0.000000 0.364E-16 -154.0778410290 0.000000 0.106E-07
|
|
11 -154.2586945642 0.000000 0.283E-13 -154.2008712375 -0.000000 0.997E-17 -154.0778410402 0.000000 0.261E-08
|
|
12 -154.2586945642 0.000000 0.767E-14 -154.2008712375 -0.000000 0.448E-17 -154.0778410449 0.000000 0.601E-09
|
|
13 -154.2586945642 0.000000 0.187E-14 -154.2008712375 -0.000000 0.352E-17 -154.0778410462 0.000000 0.153E-09
|
|
14 -154.2586945642 0.000000 0.471E-15 -154.2008712375 -0.000000 0.371E-17 -154.0778410466 0.000000 0.474E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.731625 GB ] [ VIRT MEM : 49.671600 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37198.228603 s ] [ CPU TIME: 2613904.915193 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 41.211121 GB ] [ VIRT MEM : 47.150593 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37198.597574 s ] [ CPU TIME: 2613911.964334 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.2586945641604
|
|
* S^2 of state 1 0.1242125784329835E-13
|
|
* Energy of state 2 -154.2008712375071
|
|
* S^2 of state 2 -0.6753644097764596E-17
|
|
* Energy of state 3 -154.0778410465582
|
|
* S^2 of state 3 0.1111824100657748E-09
|
|
* Saved determinants 2255338
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.143429 1.055114 0.8288794
|
|
# Total weight 2.315932 1.055114 1.660931
|
|
|
|
.. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37262.659635 s ] [ CPU TIME: 2614690.226386 s ] <<<<< ..
|
|
|
|
* Number of generators 2210313
|
|
|
|
.. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37262.664779 s ] [ CPU TIME: 2614690.591379 s ] <<<<< ..
|
|
|
|
* Number of selectors 2210313
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 222
|
|
* PT2 Energy denominator -154.2586945641604
|
|
* PT2 Energy denominator -154.2008712375071
|
|
* PT2 Energy denominator -154.0778410465582
|
|
|
|
.. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37266.072161 s ] [ CPU TIME: 2614788.986778 s ] <<<<< ..
|
|
|
|
* Number of generators 986667
|
|
|
|
.. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37266.074499 s ] [ CPU TIME: 2614788.989055 s ] <<<<< ..
|
|
|
|
* Number of selectors 986667
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 99
|
|
* Number of tasks 1112459
|
|
* Number of fragmented tasks 10639
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 55.35202865708619
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3759001398 0.148E-02 0.6925677631 0.0214563477 2367.8926
|
|
4 -154.3755973706 0.109E-02 0.6911110510 0.0213969280 2538.5072
|
|
5 -154.3748358004 0.117E-02 0.6853931972 0.0212907365 3139.6355
|
|
7 -154.3759928281 0.115E-02 0.6909803433 0.0215323680 3233.5208
|
|
8 -154.3757073764 0.103E-02 0.6888442131 0.0214966837 3497.1246
|
|
9 -154.3754835903 0.908E-03 0.6879934345 0.0214381818 3744.7357
|
|
12 -154.3757021812 0.720E-03 0.6900346376 0.0214605227 3873.5627
|
|
13 -154.3758119772 0.651E-03 0.6910266643 0.0214704274 3955.7226
|
|
14 -154.3759769252 0.625E-03 0.6919021947 0.0215087576 4236.2112
|
|
16 -154.3759157177 0.556E-03 0.6915974897 0.0214938224 4316.5267
|
|
17 -154.3758715223 0.530E-03 0.6909807305 0.0214984894 4915.1317
|
|
20 -154.3757126002 0.470E-03 0.6909627677 0.0214460868 5054.6126
|
|
23 -154.3755909656 0.415E-03 0.6901868342 0.0214289969 5173.5737
|
|
25 -154.3755243568 0.413E-03 0.6900739331 0.0214087998 5313.0388
|
|
27 -154.3755860554 0.392E-03 0.6904667356 0.0214183127 5820.7817
|
|
28 -154.3755939878 0.378E-03 0.6905849635 0.0214196715 5968.4750
|
|
29 -154.3756920737 0.378E-03 0.6913856752 0.0214320677 6078.9746
|
|
31 -154.3757159746 0.372E-03 0.6916540323 0.0214324480 6336.8026
|
|
33 -154.3757724920 0.354E-03 0.6916337562 0.0214520517 6621.3866
|
|
34 -154.3757542348 0.344E-03 0.6914499004 0.0214508164 6668.8308
|
|
35 -154.3757550127 0.328E-03 0.6915322250 0.0214497530 6870.6596
|
|
40 -154.3757244807 0.282E-03 0.6914899422 0.0214424799 7061.7115
|
|
41 -154.3756436966 0.286E-03 0.6910059290 0.0214289448 7622.2586
|
|
46 -154.3755642482 0.259E-03 0.6902681998 0.0214216319 7728.1127
|
|
48 -154.3757338602 0.247E-03 0.6916293901 0.0214416326 7923.0856
|
|
50 -154.3757190828 0.234E-03 0.6912567646 0.0214454343 8267.4137
|
|
51 -154.3757317419 0.229E-03 0.6912772752 0.0214490754 8271.7586
|
|
55 -154.3758034635 0.234E-03 0.6919631050 0.0214555130 8391.6156
|
|
60 -154.3757854500 0.221E-03 0.6918811211 0.0214521153 8418.3846
|
|
63 -154.3758961258 0.217E-03 0.6924555892 0.0214718910 8606.2225
|
|
64 -154.3759047075 0.214E-03 0.6925779822 0.0214716204 8793.8035
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46071.923162 s ] [ CPU TIME: 3245654.588762 s ] <<<<< ..
|
|
|
|
* Number of generators 286661
|
|
|
|
.. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46071.923981 s ] [ CPU TIME: 3245654.589536 s ] <<<<< ..
|
|
|
|
* Number of selectors 286661
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 29
|
|
* Number of tasks 320257
|
|
* Number of fragmented tasks 6233
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 55.29897502612322
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3149720410 0.141E-02 0.6777158703 0.0207891826 1155.9504
|
|
5 -154.3151289810 0.937E-03 0.6777887708 0.0208343633 1407.9918
|
|
7 -154.3150180241 0.668E-03 0.6761058624 0.0208355928 1523.8280
|
|
8 -154.3150893076 0.589E-03 0.6771325832 0.0208316612 1676.4860
|
|
9 -154.3154529003 0.600E-03 0.6792816838 0.0209014498 1794.2940
|
|
10 -154.3156338486 0.597E-03 0.6802282617 0.0209400911 1836.0992
|
|
12 -154.3160030787 0.837E-03 0.6816704327 0.0210223857 1991.3044
|
|
13 -154.3161407315 0.753E-03 0.6826548334 0.0210370008 2064.8911
|
|
14 -154.3164097359 0.746E-03 0.6839652516 0.0210888264 2090.8301
|
|
15 -154.3164703651 0.696E-03 0.6843940501 0.0210988304 2156.4151
|
|
17 -154.3164709324 0.630E-03 0.6842767497 0.0211001284 2182.3473
|
|
18 -154.3163225640 0.599E-03 0.6834495070 0.0210678022 2403.2573
|
|
19 -154.3165146174 0.599E-03 0.6844603189 0.0211071131 2426.2306
|
|
20 -154.3166578206 0.586E-03 0.6853567926 0.0211323206 2555.5891
|
|
23 -154.3166640795 0.511E-03 0.6851049402 0.0211450753 2773.0242
|
|
27 -154.3167566788 0.464E-03 0.6853697497 0.0211684940 2850.2330
|
|
28 -154.3167829100 0.448E-03 0.6854597832 0.0211763146 2874.9181
|
|
29 -154.3168109209 0.433E-03 0.6853561164 0.0211900679 3058.7980
|
|
32 -154.3168394427 0.408E-03 0.6849878646 0.0212112106 3090.2412
|
|
33 -154.3168547335 0.396E-03 0.6852641551 0.0212088604 3299.3820
|
|
34 -154.3168945837 0.378E-03 0.6856001096 0.0212158050 3553.5721
|
|
38 -154.3168560152 0.353E-03 0.6858193444 0.0211980225 3558.8461
|
|
41 -154.3169900208 0.336E-03 0.6868755861 0.0212174998 3598.0580
|
|
42 -154.3169624586 0.329E-03 0.6867160914 0.0212125164 3623.1771
|
|
43 -154.3170170346 0.327E-03 0.6870611720 0.0212210927 3686.3470
|
|
44 -154.3170062947 0.320E-03 0.6870974036 0.0212170347 3772.9484
|
|
46 -154.3169150255 0.322E-03 0.6866757473 0.0211986375 3794.0750
|
|
47 -154.3169243027 0.315E-03 0.6866658821 0.0212024301 3909.3830
|
|
48 -154.3168941618 0.312E-03 0.6863775146 0.0212001569 3925.9574
|
|
50 -154.3168905847 0.299E-03 0.6864118108 0.0211979518 3971.8741
|
|
51 -154.3168506453 0.297E-03 0.6860218967 0.0211948415 4103.1790
|
|
53 -154.3167927849 0.277E-03 0.6855933844 0.0211860346 4151.2681
|
|
54 -154.3168074545 0.270E-03 0.6855798049 0.0211912089 4333.4544
|
|
60 -154.3168684923 0.243E-03 0.6860313999 0.0212008858 4399.4230
|
|
68 -154.3169327234 0.224E-03 0.6864040183 0.0212118788 4444.1844
|
|
69 -154.3168913541 0.224E-03 0.6860954556 0.0212055532 4445.4061
|
|
71 -154.3169313791 0.218E-03 0.6862974633 0.0212134484 4505.4074
|
|
73 -154.3169079284 0.214E-03 0.6861785353 0.0212088909 4547.8580
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50629.548481 s ] [ CPU TIME: 3570419.181605 s ] <<<<< ..
|
|
|
|
* Number of generators 944012
|
|
|
|
.. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50629.550792 s ] [ CPU TIME: 3570419.183864 s ] <<<<< ..
|
|
|
|
* Number of selectors 944012
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 95
|
|
* Number of tasks 1047372
|
|
* Number of fragmented tasks 9050
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 55.34880645290017
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1846560841 0.234E-02 0.6304969789 0.0196694657 2251.2601
|
|
4 -154.1850928143 0.161E-02 0.6335579177 0.0197199443 2580.0252
|
|
6 -154.1850774741 0.110E-02 0.6311336486 0.0197652569 2946.7481
|
|
8 -154.1854492920 0.922E-03 0.6335105503 0.0198229730 3456.0021
|
|
9 -154.1853761393 0.846E-03 0.6326083357 0.0198212389 3502.9362
|
|
10 -154.1855680564 0.771E-03 0.6334365543 0.0198593200 3719.5012
|
|
11 -154.1856902601 0.671E-03 0.6337471762 0.0198882816 3830.7281
|
|
13 -154.1854114355 0.605E-03 0.6320742517 0.0198465030 3905.5121
|
|
14 -154.1852901109 0.569E-03 0.6310903712 0.0198343453 4139.3981
|
|
19 -154.1852860934 0.458E-03 0.6309878797 0.0198393249 4745.6275
|
|
26 -154.1850177958 0.376E-03 0.6293390509 0.0197964902 4784.3621
|
|
27 -154.1850141923 0.362E-03 0.6291561295 0.0198010893 5074.8065
|
|
28 -154.1850235625 0.349E-03 0.6292365648 0.0198052675 5480.9411
|
|
30 -154.1850418768 0.325E-03 0.6291054147 0.0198144394 5682.3850
|
|
32 -154.1851191766 0.288E-03 0.6296641265 0.0198273365 6082.3401
|
|
34 -154.1851356609 0.292E-03 0.6296378746 0.0198357739 6459.9243
|
|
42 -154.1854114000 0.272E-03 0.6316646458 0.0198720054 6758.7054
|
|
45 -154.1854877021 0.274E-03 0.6325215657 0.0198734460 7268.5371
|
|
47 -154.1854672843 0.268E-03 0.6322542429 0.0198737948 7284.9885
|
|
58 -154.1854613533 0.240E-03 0.6328855767 0.0198560819 7478.6633
|
|
60 -154.1854542187 0.249E-03 0.6329239649 0.0198524786 7567.0512
|
|
62 -154.1854374864 0.245E-03 0.6328976494 0.0198481518 7781.4312
|
|
69 -154.1855387192 0.233E-03 0.6337227961 0.0198612878 7910.1804
|
|
73 -154.1856084096 0.219E-03 0.6342284045 0.0198720619 8110.0633
|
|
74 -154.1856103318 0.216E-03 0.6342510916 0.0198719173 8113.8841
|
|
76 -154.1855686512 0.213E-03 0.6340213625 0.0198635485 8158.4775
|
|
77 -154.1855542007 0.211E-03 0.6339779902 0.0198598318 8342.7813
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 3906360
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.143429 1.055114 0.8288794
|
|
# Total weight 2.315932 1.055114 1.660931
|
|
|
|
.. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58987.125315 s ] [ CPU TIME: 4168827.938900 s ] <<<<< ..
|
|
|
|
* Number of generators 2210313
|
|
|
|
.. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58987.130280 s ] [ CPU TIME: 4168828.128526 s ] <<<<< ..
|
|
|
|
* Number of selectors 2210313
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 222
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.289884 1.222786 0.6340136
|
|
# Total weight 2.612566 1.222786 1.270453
|
|
* Correlation ratio 0.8436807916105654
|
|
|
|
Summary at N_det = 2255338
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.25869456 -154.20087124 -154.07784105
|
|
# Excit. (au) 0.00000000 0.05782333 0.18085352
|
|
# Excit. (eV) 0.00000000 1.57345348 4.92127680
|
|
# PT2 -0.11719736 0.00020578 -0.11603669 0.00021351 -0.10770842 0.00020230
|
|
# rPT2 -0.11473345 0.00020145 -0.11362679 0.00020908 -0.10561068 0.00019836
|
|
#
|
|
# E+PT2 -154.37589193 0.00020578 -154.31690793 0.00021351 -154.18554947 0.00020230
|
|
# E+rPT2 -154.37342801 0.00020145 -154.31449803 0.00020908 -154.18345173 0.00019836
|
|
# Excit. (au) 0.00000000 0.00029101 0.05898400 0.00029653 0.19034246 0.00028857
|
|
# Excit. (eV) 0.00000000 0.00791885 1.60503693 0.00806902 5.17948416 0.00785226
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 2255338
|
|
N_states = 3
|
|
N_sop = 173612
|
|
|
|
* State 1
|
|
< S^2 > = 1.242125784329835E-014
|
|
E = -154.258694564160
|
|
Variance = 0.692307845186775
|
|
PT norm = 0.146543872945750
|
|
PT2 = -0.117197360991877
|
|
rPT2 = -0.114733447955216
|
|
E+PT2 = -154.375891925152 +/- 2.057768059164355E-004
|
|
E+rPT2 = -154.373428012116 +/- 2.014506320977684E-004
|
|
|
|
* State 2
|
|
< S^2 > = -6.753644097764596E-018
|
|
E = -154.200871237507
|
|
Variance = 0.686178535265994
|
|
PT norm = 0.145632726121467
|
|
PT2 = -0.116036690849810
|
|
rPT2 = -0.113626792600238
|
|
E+PT2 = -154.316907928357 +/- 2.135096820599028E-004
|
|
E+rPT2 = -154.314498030107 +/- 2.090754241946145E-004
|
|
|
|
* State 3
|
|
< S^2 > = 1.111824100657748E-010
|
|
E = -154.077841046558
|
|
Variance = 0.633822446420769
|
|
PT norm = 0.140935855022406
|
|
PT2 = -0.107708419304364
|
|
rPT2 = -0.105610683255385
|
|
E+PT2 = -154.185549465863 +/- 2.023011002560309E-004
|
|
E+rPT2 = -154.183451729814 +/- 1.983610711153567E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.782332665330614E-002 1.57345347668303
|
|
Delta E = 0.180853517602145 4.92127680144775
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.898399679537297E-002 1.60503693228853
|
|
Delta E = 0.190342459289658 5.17948415741291
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.892998200829425E-002 1.60356711449284
|
|
Delta E = 0.189976282301984 5.16951997016039
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.343427305138
|
|
Vee = 149.425295634888
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.209617499044
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.155663523817
|
|
Vee = 149.355307998822
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.149664680443
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.380637743179
|
|
Vee = 145.105267237657
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.747709851919
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1336 -154.37423975
|
|
-0.1597 -154.37461187
|
|
-0.1952 -154.37493194
|
|
-0.2487 -154.37684317
|
|
-0.3182 -154.37968880
|
|
-0.4114 -154.38297340
|
|
-0.6198 -154.39955436
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1343 -154.31227074 0.06196900 1.68626305
|
|
-0.1583 -154.31337018 0.06124169 1.66647192
|
|
-0.1920 -154.31509423 0.05983771 1.62826758
|
|
-0.2396 -154.31731071 0.05953246 1.61996143
|
|
-0.3066 -154.32022880 0.05946000 1.61798972
|
|
-0.4102 -154.32452011 0.05845329 1.59059557
|
|
-0.6078 -154.33675980 0.06279457 1.70872783
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1248 -154.18568661 0.18855314 5.13079423
|
|
-0.1552 -154.18643382 0.18817805 5.12058750
|
|
-0.1982 -154.18591753 0.18901441 5.14334596
|
|
-0.2480 -154.18770444 0.18913874 5.14672921
|
|
-0.3073 -154.18822190 0.19146690 5.21008176
|
|
-0.3927 -154.19097338 0.19200002 5.22458871
|
|
-0.5831 -154.20524513 0.19430923 5.28742553
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 500508
|
|
* Number of unique alpha determinants 500508
|
|
|
|
.. >>>>> [ RES MEM : 51.297436 GB ] [ VIRT MEM : 58.191883 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 60178.636272 s ] [ CPU TIME: 4249415.682235 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5701023
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 9.844900522381067
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -153.9095695338 0.166109 0.412E+00 -153.8313029062 0.124633 0.170E+00 -149.1463201719 3.224892 0.823E+04
|
|
2 -154.2235173781 0.012136 0.300E-01 -154.0651227928 0.008536 0.119E-01 -150.9293875154 0.590016 0.294E+05
|
|
3 -154.2673743273 0.004319 0.238E-02 -154.0868839202 0.002080 0.147E-02 -153.6951759747 0.229620 0.243E+02
|
|
4 -154.2733146124 0.001493 0.394E-03 -154.0898037043 0.000690 0.337E-03 -154.0046396135 0.041896 0.107E+00
|
|
5 -154.2742870197 0.000582 0.103E-03 -154.1977689855 0.003538 0.768E-02 -154.0903777139 0.000310 0.908E-04
|
|
6 -154.2744882413 0.000284 0.286E-04 -154.2144932974 0.000938 0.129E-02 -154.0905756888 0.000220 0.289E-04
|
|
7 -154.2745401155 0.000144 0.849E-05 -154.2171300991 0.000116 0.196E-03 -154.0906440620 0.000240 0.119E-04
|
|
8 -154.2745538371 0.000122 0.159E-05 -154.2176580198 0.000021 0.534E-04 -154.0906717999 0.000220 0.632E-05
|
|
9 -154.2745571340 0.000102 0.100E-05 -154.2178052513 0.000006 0.117E-04 -154.0906840529 0.000249 0.392E-05
|
|
10 -154.2745570253 0.000071 0.115E-05 -154.2178359003 0.000003 0.255E-05 -154.0906906957 0.000279 0.528E-05
|
|
11 -154.2745564352 0.000028 0.983E-06 -154.2178415581 0.000001 0.697E-06 -154.0906958326 0.000320 0.765E-05
|
|
12 -154.2745579261 0.000004 0.744E-06 -154.2178429905 0.000000 0.137E-06 -154.0906927117 0.000279 0.893E-05
|
|
13 -154.2745591296 0.000000 0.130E-06 -154.2178433477 0.000000 0.314E-07 -154.0906873792 0.000216 0.262E-05
|
|
14 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05
|
|
1 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05
|
|
2 -154.2745594639 0.000000 0.985E-08 -154.2178434444 0.000000 0.304E-08 -154.0906853114 0.000172 0.223E-05
|
|
3 -154.2745594898 0.000000 0.299E-08 -154.2178434540 0.000000 0.958E-09 -154.0906827190 0.000106 0.229E-05
|
|
4 -154.2745594966 0.000000 0.835E-09 -154.2178434568 0.000000 0.353E-09 -154.0906817862 0.000040 0.268E-05
|
|
5 -154.2745594983 0.000000 0.350E-09 -154.2178434576 0.000000 0.127E-09 -154.0906837358 0.000008 0.104E-05
|
|
6 -154.2745594988 0.000000 0.267E-09 -154.2178434578 0.000000 0.668E-10 -154.0906854062 0.000002 0.411E-06
|
|
7 -154.2745594991 0.000000 0.107E-09 -154.2178434578 0.000000 0.305E-10 -154.0906860846 0.000000 0.917E-07
|
|
8 -154.2745594992 0.000000 0.318E-10 -154.2178434579 0.000000 0.112E-10 -154.0906862297 0.000000 0.400E-07
|
|
9 -154.2745594993 0.000000 0.763E-11 -154.2178434579 0.000000 0.246E-11 -154.0906862740 0.000000 0.112E-07
|
|
10 -154.2745594993 0.000000 0.156E-11 -154.2178434579 0.000000 0.590E-12 -154.0906862906 0.000000 0.329E-08
|
|
11 -154.2745594993 0.000000 0.405E-12 -154.2178434579 0.000000 0.171E-12 -154.0906862959 0.000000 0.885E-09
|
|
12 -154.2745594993 0.000000 0.978E-13 -154.2178434579 0.000000 0.408E-13 -154.0906862980 0.000000 0.409E-09
|
|
13 -154.2745594993 -0.000000 0.296E-13 -154.2178434579 0.000000 0.114E-13 -154.0906862988 0.000000 0.152E-09
|
|
14 -154.2745594993 -0.000000 0.729E-14 -154.2178434579 0.000000 0.291E-14 -154.0906862992 0.000000 0.450E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 57.532688 GB ] [ VIRT MEM : 64.434570 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 93503.633820 s ] [ CPU TIME: 6501512.773166 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 50.991474 GB ] [ VIRT MEM : 57.892563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 93504.515680 s ] [ CPU TIME: 6501519.111352 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.2745594993090
|
|
* S^2 of state 1 -0.8772090954567550E-13
|
|
* Energy of state 2 -154.2178434578940
|
|
* S^2 of state 2 0.1207086527277713E-13
|
|
* Energy of state 3 -154.0906862991641
|
|
* S^2 of state 3 0.1906180591814522E-09
|
|
* Saved determinants 5701023
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.289884 1.222786 0.6340136
|
|
# Total weight 2.608247 1.222786 1.266487
|
|
|
|
.. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 93663.661267 s ] [ CPU TIME: 6503320.433931 s ] <<<<< ..
|
|
|
|
* Number of generators 5586258
|
|
|
|
.. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 93663.673691 s ] [ CPU TIME: 6503321.326852 s ] <<<<< ..
|
|
|
|
* Number of selectors 5586258
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* PT2 Energy denominator -154.2745594993090
|
|
* PT2 Energy denominator -154.2178434578940
|
|
* PT2 Energy denominator -154.0906862991641
|
|
|
|
.. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 93672.640260 s ] [ CPU TIME: 6503536.190723 s ] <<<<< ..
|
|
|
|
* Number of generators 2607787
|
|
|
|
.. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 93672.645914 s ] [ CPU TIME: 6503536.196308 s ] <<<<< ..
|
|
|
|
* Number of selectors 2607787
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 261
|
|
* Number of tasks 2896017
|
|
* Number of fragmented tasks 11555
|
|
* Number of threads for PT2 58
|
|
* Memory (Gb) 113.5486108716205
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3754074809 0.775E-03 0.6151057728 0.0178615167 4211.2954
|
|
4 -154.3750056818 0.604E-03 0.6130722485 0.0177622924 5844.9280
|
|
7 -154.3753933078 0.380E-03 0.6154436805 0.0178229655 6118.6203
|
|
8 -154.3754804048 0.320E-03 0.6156345403 0.0178478260 6218.1772
|
|
9 -154.3754791792 0.290E-03 0.6167756903 0.0178177988 6816.4261
|
|
10 -154.3753438829 0.318E-03 0.6163448815 0.0177787265 6926.8699
|
|
12 -154.3756530039 0.395E-03 0.6183501382 0.0178227653 7251.4277
|
|
14 -154.3760106133 0.515E-03 0.6203536846 0.0178947835 8077.2715
|
|
15 -154.3761353347 0.495E-03 0.6206147779 0.0179281256 8311.3500
|
|
18 -154.3765333281 0.529E-03 0.6234448350 0.0179883321 8535.7825
|
|
19 -154.3765231787 0.500E-03 0.6234351102 0.0179853814 9116.4421
|
|
20 -154.3764831233 0.476E-03 0.6233909693 0.0179725700 9541.2457
|
|
22 -154.3764991070 0.438E-03 0.6229833880 0.0179909512 9667.6759
|
|
24 -154.3764434906 0.410E-03 0.6230733947 0.0179703698 10661.2225
|
|
28 -154.3766083652 0.364E-03 0.6238483421 0.0180095945 10849.6492
|
|
29 -154.3766786791 0.358E-03 0.6241544373 0.0180265802 11742.5946
|
|
31 -154.3765292417 0.352E-03 0.6230986307 0.0180019792 12269.5635
|
|
34 -154.3765816132 0.329E-03 0.6228817135 0.0180254043 12729.2777
|
|
40 -154.3768189277 0.314E-03 0.6238529378 0.0180755810 13009.9250
|
|
41 -154.3768177750 0.303E-03 0.6238909662 0.0180735170 13142.2395
|
|
42 -154.3767934575 0.297E-03 0.6240044450 0.0180624658 13799.2119
|
|
45 -154.3767584216 0.288E-03 0.6238379202 0.0180550910 13966.2508
|
|
46 -154.3766389438 0.282E-03 0.6230948830 0.0180349276 14073.3716
|
|
47 -154.3766262749 0.276E-03 0.6230805415 0.0180311246 14702.3280
|
|
50 -154.3765929592 0.266E-03 0.6229591985 0.0180235293 15521.7661
|
|
56 -154.3765548742 0.260E-03 0.6224305518 0.0180219538 15625.3439
|
|
58 -154.3765592751 0.251E-03 0.6225242956 0.0180205626 15731.6827
|
|
61 -154.3765778336 0.243E-03 0.6227522747 0.0180186945 16056.5036
|
|
62 -154.3765349100 0.243E-03 0.6224298051 0.0180129398 16245.4255
|
|
63 -154.3765457402 0.239E-03 0.6224277103 0.0180160173 16614.2841
|
|
67 -154.3765590298 0.233E-03 0.6224010462 0.0180205499 17472.3481
|
|
71 -154.3765646172 0.225E-03 0.6224171407 0.0180223513 18149.5920
|
|
81 -154.3765034751 0.218E-03 0.6219445534 0.0180140751 18836.4414
|
|
91 -154.3765042314 0.202E-03 0.6220304537 0.0180119455 18904.2056
|
|
92 -154.3764866287 0.200E-03 0.6219738897 0.0180076019 18918.6811
|
|
93 -154.3764768079 0.204E-03 0.6219117382 0.0180053913 19003.1399
|
|
94 -154.3764680515 0.202E-03 0.6219303875 0.0180025874 19123.3991
|
|
95 -154.3764529537 0.200E-03 0.6218546690 0.0179996505 19249.8123
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 112951.178974 s ] [ CPU TIME: 7617429.409934 s ] <<<<< ..
|
|
|
|
* Number of generators 897778
|
|
|
|
.. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 112951.181238 s ] [ CPU TIME: 7617429.412137 s ] <<<<< ..
|
|
|
|
* Number of selectors 897778
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 90
|
|
* Number of tasks 981530
|
|
* Number of fragmented tasks 6824
|
|
* Number of threads for PT2 61
|
|
* Memory (Gb) 119.0324184747785
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.3157587306 0.229E-02 0.5967286815 0.0173280009 2192.3529
|
|
4 -154.3182360716 0.312E-02 0.6126546300 0.0177131010 2416.5697
|
|
5 -154.3179862883 0.240E-02 0.6117117837 0.0176674740 2836.5358
|
|
6 -154.3179774079 0.194E-02 0.6116812098 0.0176674338 3126.9066
|
|
7 -154.3176382157 0.167E-02 0.6095432211 0.0176018983 3844.2907
|
|
12 -154.3178823921 0.103E-02 0.6121805728 0.0176105260 3850.6261
|
|
13 -154.3178333357 0.964E-03 0.6116757726 0.0176050936 3980.8435
|
|
14 -154.3177574299 0.894E-03 0.6109993726 0.0175957771 4453.1466
|
|
17 -154.3180735991 0.801E-03 0.6125123390 0.0176640685 4460.3288
|
|
18 -154.3178724159 0.755E-03 0.6116042710 0.0176232400 4717.8315
|
|
19 -154.3178441783 0.714E-03 0.6113707004 0.0176214468 5087.7555
|
|
20 -154.3177517405 0.670E-03 0.6108780865 0.0176021398 5094.7433
|
|
22 -154.3176829933 0.616E-03 0.6105885452 0.0175891526 5291.5249
|
|
24 -154.3176581041 0.558E-03 0.6106020292 0.0175819686 5568.0377
|
|
25 -154.3175408101 0.543E-03 0.6101701807 0.0175538276 5731.8226
|
|
27 -154.3174379225 0.511E-03 0.6092733521 0.0175438721 5842.3844
|
|
28 -154.3174740136 0.494E-03 0.6091798115 0.0175585409 5946.6262
|
|
29 -154.3173793717 0.486E-03 0.6085750546 0.0175417709 6059.6161
|
|
30 -154.3173689123 0.464E-03 0.6085708721 0.0175386834 6145.0699
|
|
31 -154.3173410934 0.441E-03 0.6083363637 0.0175359528 6187.4296
|
|
32 -154.3173360867 0.427E-03 0.6083807260 0.0175339838 6436.5295
|
|
33 -154.3172699020 0.426E-03 0.6079988079 0.0175224356 6530.1615
|
|
34 -154.3171839891 0.422E-03 0.6074042429 0.0175100636 6661.1136
|
|
35 -154.3172767377 0.421E-03 0.6076446438 0.0175348911 6724.6160
|
|
36 -154.3172910547 0.409E-03 0.6079204804 0.0175322697 6788.0430
|
|
37 -154.3171778656 0.412E-03 0.6072422264 0.0175127022 6811.0781
|
|
38 -154.3172351624 0.405E-03 0.6073946887 0.0175269337 7038.4342
|
|
39 -154.3172724904 0.390E-03 0.6076023377 0.0175339862 7258.1063
|
|
42 -154.3172068363 0.384E-03 0.6075926014 0.0175125587 7269.6465
|
|
43 -154.3172072026 0.375E-03 0.6076435745 0.0175102519 7607.1735
|
|
44 -154.3172976870 0.372E-03 0.6080988972 0.0175270503 8137.4475
|
|
53 -154.3170370148 0.350E-03 0.6069163794 0.0174715674 8256.3813
|
|
54 -154.3170107689 0.336E-03 0.6067552979 0.0174677952 8435.0863
|
|
58 -154.3169447978 0.319E-03 0.6064099640 0.0174550273 8495.1347
|
|
61 -154.3168253861 0.302E-03 0.6056991940 0.0174344236 8591.2836
|
|
62 -154.3168429983 0.297E-03 0.6056922924 0.0174408119 8640.6050
|
|
63 -154.3168994024 0.298E-03 0.6059765222 0.0174519197 8747.5645
|
|
65 -154.3168290818 0.293E-03 0.6056682337 0.0174372817 8810.5554
|
|
67 -154.3168935556 0.297E-03 0.6059859684 0.0174503920 8918.3965
|
|
69 -154.3168845644 0.294E-03 0.6061062303 0.0174443070 9096.1397
|
|
73 -154.3168222714 0.286E-03 0.6056093030 0.0174367971 9205.9897
|
|
74 -154.3168468187 0.283E-03 0.6057515941 0.0174411870 9360.1664
|
|
75 -154.3168443481 0.279E-03 0.6057552714 0.0174400288 9485.6786
|
|
78 -154.3168570277 0.277E-03 0.6057614708 0.0174446305 9996.1753
|
|
85 -154.3168846705 0.255E-03 0.6060802656 0.0174463805 10130.1926
|
|
87 -154.3168925206 0.253E-03 0.6060966578 0.0174488777 10209.0149
|
|
91 -154.3168700496 0.243E-03 0.6058999095 0.0174464902 10270.9405
|
|
92 -154.3168836611 0.240E-03 0.6059480068 0.0174498575 10287.1065
|
|
94 -154.3168854442 0.236E-03 0.6060980025 0.0174465794 10351.5299
|
|
96 -154.3169391014 0.230E-03 0.6064033403 0.0174565601 10387.3845
|
|
97 -154.3169666818 0.230E-03 0.6065784196 0.0174617045 10520.0436
|
|
98 -154.3169965192 0.229E-03 0.6068754788 0.0174644553 10628.6118
|
|
103 -154.3170108649 0.225E-03 0.6069568356 0.0174666953 10816.7126
|
|
105 -154.3170784500 0.226E-03 0.6073083283 0.0174804107 10926.7748
|
|
109 -154.3171707938 0.221E-03 0.6078739826 0.0174956237 10928.8052
|
|
110 -154.3171525329 0.220E-03 0.6077096030 0.0174932513 11085.1097
|
|
113 -154.3171058569 0.216E-03 0.6075752606 0.0174811009 11106.2242
|
|
114 -154.3170964695 0.214E-03 0.6075186128 0.0174792240 11169.2876
|
|
115 -154.3170915422 0.212E-03 0.6075144950 0.0174777206 11478.6087
|
|
119 -154.3171073087 0.217E-03 0.6075221336 0.0174824065 11961.5341
|
|
125 -154.3171575052 0.218E-03 0.6077678310 0.0174918531 12111.6100
|
|
132 -154.3171570072 0.208E-03 0.6077299201 0.0174928123 12157.3715
|
|
135 -154.3171221390 0.204E-03 0.6076104542 0.0174846471 12257.8225
|
|
137 -154.3170785411 0.204E-03 0.6073536004 0.0174768696 12262.0658
|
|
138 -154.3170636995 0.203E-03 0.6072998816 0.0174735271 12329.3749
|
|
140 -154.3170881039 0.202E-03 0.6075293745 0.0174758553 12413.3655
|
|
142 -154.3171075131 0.199E-03 0.6076359938 0.0174795594 12585.0656
|
|
143 -154.3171142247 0.198E-03 0.6076808643 0.0174807456 12683.5570
|
|
144 -154.3171415094 0.199E-03 0.6078311425 0.0174862687 12686.4227
|
|
148 -154.3171808402 0.200E-03 0.6080515049 0.0174938068 12752.8263
|
|
150 -154.3171521687 0.199E-03 0.6079565461 0.0174865677 12886.6149
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 125861.370446 s ] [ CPU TIME: 8400811.854501 s ] <<<<< ..
|
|
|
|
* Number of generators 2095823
|
|
|
|
.. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 125861.375141 s ] [ CPU TIME: 8400811.859130 s ] <<<<< ..
|
|
|
|
* Number of selectors 2095823
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 210
|
|
* Number of tasks 2293569
|
|
* Number of fragmented tasks 9678
|
|
* Number of threads for PT2 62
|
|
* Memory (Gb) 120.9932539955154
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1864758250 0.121E-02 0.5781759821 0.0171704476 3744.0527
|
|
4 -154.1863731555 0.639E-03 0.5798360602 0.0171108832 4216.1866
|
|
5 -154.1866370231 0.500E-03 0.5802494334 0.0171869726 5366.2410
|
|
8 -154.1863845469 0.577E-03 0.5805804675 0.0170836100 6125.0973
|
|
12 -154.1867233930 0.688E-03 0.5822102878 0.0171488704 6180.0774
|
|
14 -154.1867473078 0.583E-03 0.5812397059 0.0171887328 6943.5128
|
|
18 -154.1866964797 0.498E-03 0.5807800394 0.0171798517 7801.5607
|
|
22 -154.1864080779 0.481E-03 0.5789121152 0.0171303028 8233.7426
|
|
24 -154.1862483410 0.456E-03 0.5780155894 0.0171004505 8544.0108
|
|
26 -154.1861224350 0.429E-03 0.5772810127 0.0170802923 8922.8299
|
|
27 -154.1861363325 0.413E-03 0.5775155432 0.0170812360 9476.7199
|
|
32 -154.1862589478 0.390E-03 0.5779434033 0.0171090258 11027.7088
|
|
34 -154.1861207168 0.389E-03 0.5775315505 0.0170743610 11052.2328
|
|
42 -154.1861848207 0.355E-03 0.5782987515 0.0170750071 11336.2940
|
|
44 -154.1862064953 0.335E-03 0.5784053958 0.0170780151 11685.2902
|
|
45 -154.1862652777 0.333E-03 0.5787255649 0.0170893741 12111.3301
|
|
48 -154.1862348455 0.308E-03 0.5788898424 0.0170740344 12148.5470
|
|
50 -154.1862226579 0.296E-03 0.5788562209 0.0170709810 12331.9899
|
|
52 -154.1862885287 0.283E-03 0.5792417136 0.0170828945 12490.7922
|
|
54 -154.1861977482 0.280E-03 0.5784775032 0.0170724730 12568.6840
|
|
55 -154.1861899808 0.275E-03 0.5783934242 0.0170723726 12688.4671
|
|
58 -154.1863105234 0.265E-03 0.5791594148 0.0170904750 12811.6913
|
|
60 -154.1862263904 0.258E-03 0.5786080678 0.0170758799 12854.4605
|
|
61 -154.1862834664 0.261E-03 0.5788171523 0.0170883186 13017.4231
|
|
62 -154.1862227254 0.263E-03 0.5783592848 0.0170794034 13347.5956
|
|
65 -154.1863039439 0.255E-03 0.5788455445 0.0170950710 13428.2067
|
|
67 -154.1863557311 0.251E-03 0.5792066251 0.0171041460 13462.6420
|
|
69 -154.1863246154 0.244E-03 0.5788912768 0.0171018710 13521.5934
|
|
70 -154.1863427576 0.241E-03 0.5789031642 0.0171068927 13598.0751
|
|
71 -154.1863242214 0.238E-03 0.5788445577 0.0171019598 13731.2486
|
|
72 -154.1863396633 0.235E-03 0.5789202205 0.0171042315 13803.9892
|
|
74 -154.1863263115 0.228E-03 0.5787958351 0.0171029423 13847.1050
|
|
75 -154.1863324890 0.225E-03 0.5788973314 0.0171016592 13965.1384
|
|
76 -154.1863353560 0.222E-03 0.5789004211 0.0171037680 13986.1766
|
|
77 -154.1863440825 0.219E-03 0.5790268520 0.0171035459 14102.2254
|
|
78 -154.1863132777 0.219E-03 0.5787497252 0.0171003837 14448.3627
|
|
79 -154.1863104960 0.216E-03 0.5787497724 0.0170996070 14457.2002
|
|
82 -154.1863169151 0.208E-03 0.5786433425 0.0171045524 14461.8328
|
|
83 -154.1863208741 0.206E-03 0.5786772663 0.0171048432 14594.0035
|
|
84 -154.1863235204 0.203E-03 0.5786808619 0.0171051615 14960.2527
|
|
87 -154.1864029969 0.193E-03 0.5793973776 0.0171121035 14988.0368
|
|
89 -154.1863949290 0.190E-03 0.5794346451 0.0171081743 15012.1431
|
|
90 -154.1864207409 0.189E-03 0.5795279311 0.0171137376 15667.5695
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 9874461
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.289884 1.222786 0.6340136
|
|
# Total weight 2.608247 1.222786 1.266487
|
|
|
|
.. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 141562.105232 s ] [ CPU TIME: 9370437.041157 s ] <<<<< ..
|
|
|
|
* Number of generators 5586258
|
|
|
|
.. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 141562.117319 s ] [ CPU TIME: 9370437.053163 s ] <<<<< ..
|
|
|
|
* Number of selectors 5586258
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.375866 1.219348 0.5960686
|
|
# Total weight 2.782107 1.219348 1.190689
|
|
* Correlation ratio 0.8638562488400500
|
|
|
|
Summary at N_det = 5701023
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= =============================
|
|
State 1 State 2 State 3
|
|
# ============ ============================= ============================= =============================
|
|
# E -154.27455950 -154.21784346 -154.09068630
|
|
# Excit. (au) 0.00000000 0.05671604 0.18387320
|
|
# Excit. (eV) 0.00000000 1.54332270 5.00344658
|
|
# PT2 -0.10189345 0.00020012 -0.09930659 0.00019767 -0.09584900 0.00018302
|
|
# rPT2 -0.10009184 0.00019658 -0.09760002 0.00019427 -0.09423456 0.00017994
|
|
#
|
|
# E+PT2 -154.37645295 0.00020012 -154.31715005 0.00019767 -154.18653530 0.00018302
|
|
# E+rPT2 -154.37465134 0.00019658 -154.31544348 0.00019427 -154.18492086 0.00017994
|
|
# Excit. (au) 0.00000000 0.00028301 0.05930290 0.00028128 0.18991766 0.00027119
|
|
# Excit. (eV) 0.00000000 0.00770118 1.61371480 0.00765411 5.16792465 0.00737955
|
|
# ============ ============================= ============================= =============================
|
|
|
|
N_det = 5701023
|
|
N_states = 3
|
|
N_sop = 368756
|
|
|
|
* State 1
|
|
< S^2 > = -8.772090954567550E-014
|
|
E = -154.274559499309
|
|
Variance = 0.621854669024547
|
|
PT norm = 0.134162776270200
|
|
PT2 = -0.101893454370692
|
|
rPT2 = -0.100091836295808
|
|
E+PT2 = -154.376452953680 +/- 2.001204234199906E-004
|
|
E+rPT2 = -154.374651335605 +/- 1.965820158332264E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.207086527277713E-014
|
|
E = -154.217843457894
|
|
Variance = 0.607976845947415
|
|
PT norm = 0.132232320540259
|
|
PT2 = -9.930659331150392E-002
|
|
rPT2 = -9.760001924331012E-002
|
|
E+PT2 = -154.317150051206 +/- 1.976668078129733E-004
|
|
E+rPT2 = -154.315443477137 +/- 1.942699231036356E-004
|
|
|
|
* State 3
|
|
< S^2 > = 1.906180591814522E-010
|
|
E = -154.090686299164
|
|
Variance = 0.580264556395675
|
|
PT norm = 0.130889622379632
|
|
PT2 = -9.584899896112353E-002
|
|
rPT2 = -9.423456362995469E-002
|
|
E+PT2 = -154.186535298125 +/- 1.830238281977089E-004
|
|
E+rPT2 = -154.184920862794 +/- 1.799410611590255E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.671604141494413E-002 1.54332269886690
|
|
Delta E = 0.183873200144831 5.00344658084760
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.930290247413204E-002 1.61371480120441
|
|
Delta E = 0.189917655554399 5.16792465447806
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.920785846743115E-002 1.61112852103970
|
|
Delta E = 0.189730472810680 5.16283115059433
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.343727145089
|
|
Vee = 149.389423307353
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.229924731383
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.126089408452
|
|
Vee = 149.296037633562
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.162388709952
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -552.472731514374
|
|
Vee = 145.146964932484
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.785260675681
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1147 -154.38301412
|
|
-0.1336 -154.37830925
|
|
-0.1597 -154.37668871
|
|
-0.1952 -154.37610771
|
|
-0.2487 -154.37716636
|
|
-0.3182 -154.37937116
|
|
-0.4114 -154.38218287
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1136 -154.32120107 0.06181305 1.68201950
|
|
-0.1343 -154.31645456 0.06185469 1.68315263
|
|
-0.1583 -154.31543725 0.06125147 1.66673803
|
|
-0.1920 -154.31586732 0.06024039 1.63922514
|
|
-0.2396 -154.31727019 0.05989618 1.62985859
|
|
-0.3066 -154.31959949 0.05977166 1.62647046
|
|
-0.4102 -154.32332935 0.05885352 1.60148635
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1056 -154.19709049 0.18592364 5.05924181
|
|
-0.1248 -154.18998223 0.18832702 5.12464135
|
|
-0.1552 -154.18830857 0.18838014 5.12608681
|
|
-0.1982 -154.18713998 0.18896773 5.14207585
|
|
-0.2480 -154.18818692 0.18897944 5.14239458
|
|
-0.3073 -154.18848896 0.19088220 5.19417132
|
|
-0.3927 -154.19069790 0.19148497 5.21057346
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 1096376
|
|
* Number of unique alpha determinants 1096376
|
|
|
|
.. >>>>> [ RES MEM : 55.449131 GB ] [ VIRT MEM : 64.278984 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 147787.729773 s ] [ CPU TIME: 9795055.931297 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 3
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 15035927
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 24.94411351159215
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
1 -154.2124371211 0.002168 0.605E-02 -153.8266784908 0.128460 0.212E+00 -148.9864017239 3.439093 0.724E+04
|
|
2 -154.2290974568 0.000242 0.648E-03 -154.0698465831 0.008128 0.163E-01 -150.3843842059 0.370902 0.210E+05
|
|
3 -154.2304680001 0.000045 0.975E-04 -154.0963563774 0.002175 0.180E-02 -153.6866798349 0.411910 0.124E+04
|
|
4 -154.2306947293 0.000012 0.211E-04 -154.1000984096 0.000498 0.357E-03 -153.9478618079 0.117716 0.154E+00
|
|
5 -154.2543317421 0.016286 0.114E-01 -154.2307481352 0.000002 0.452E-05 -154.1008122541 0.000165 0.936E-04
|
|
6 -154.2834049713 0.007604 0.221E-02 -154.2307620532 0.000001 0.130E-05 -154.1010295979 0.000071 0.289E-04
|
|
7 -154.2883083243 0.002868 0.391E-03 -154.2307653616 0.000000 0.223E-06 -154.1011085380 0.000032 0.136E-04
|
|
8 -154.2893100881 0.001121 0.968E-04 -154.2307660081 0.000000 0.552E-07 -154.1011401151 0.000017 0.564E-05
|
|
9 -154.2895581267 0.000647 0.219E-04 -154.2307661571 0.000000 0.139E-07 -154.1011550654 0.000011 0.225E-05
|
|
10 -154.2896201823 0.000461 0.713E-05 -154.2307661969 0.000000 0.392E-08 -154.1011611615 0.000007 0.111E-05
|
|
11 -154.2896358202 0.000433 0.199E-05 -154.2307662082 0.000000 0.112E-08 -154.1011637974 0.000007 0.460E-06
|