6399 lines
378 KiB
Plaintext
6399 lines
378 KiB
Plaintext
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Date: 22/01/2021 05:28:06
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.105:41279
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016219 s ] [ CPU TIME: 1.032290 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018530 s ] [ CPU TIME: 1.171195 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034599 s ] [ CPU TIME: 2.134540 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038181 s ] [ CPU TIME: 2.349795 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051079 s ] [ CPU TIME: 3.117088 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054496 s ] [ CPU TIME: 3.320114 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059237 s ] [ CPU TIME: 3.568988 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.063949 s ] [ CPU TIME: 3.822665 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067920 s ] [ CPU TIME: 4.059774 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.069039 s ] [ CPU TIME: 4.128986 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021988 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142246 s ] [ CPU TIME: 7.303215 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.145261 s ] [ CPU TIME: 7.493619 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.151093 s ] [ CPU TIME: 7.860848 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.153539 s ] [ CPU TIME: 8.015498 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 414.752938000000 s
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wall time : 7.25330185890198 s ( x 57.1812597997661 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.260761 GB ] [ VIRT MEM : 5.409622 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.372456 s ] [ CPU TIME: 419.392858 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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2.205882 % in 7.52297687530518 s 420.715114593506 MB
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100.0000 % in 8.94982790946960 s 418.097145080566 MB
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Molecular integrals provided:
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Size of MO map 420.314685821533 MB
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Number of MO integrals: 21618267
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cpu time : 688.768884000000 s
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wall time : 12.5007598400116 s ( x 55.0981614569888 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.336510 GB ] [ VIRT MEM : 6.542263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.825487 s ] [ CPU TIME: 1107.810007 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.336510 GB ] [ VIRT MEM : 6.542263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.826995 s ] [ CPU TIME: 1107.915789 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.338058 GB ] [ VIRT MEM : 6.543762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.846420 s ] [ CPU TIME: 1109.274166 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.338058 GB ] [ VIRT MEM : 6.543762 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.847042 s ] [ CPU TIME: 1109.318236 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.341080 GB ] [ VIRT MEM : 6.546749 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.865409 s ] [ CPU TIME: 1110.604568 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.341152 GB ] [ VIRT MEM : 6.546749 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.925393 s ] [ CPU TIME: 1114.755443 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.341152 GB ] [ VIRT MEM : 6.546749 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.926035 s ] [ CPU TIME: 1114.800976 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.341644 GB ] [ VIRT MEM : 6.549736 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.927274 s ] [ CPU TIME: 1114.880382 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.929667 s ] [ CPU TIME: 1115.040286 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.930299 s ] [ CPU TIME: 1115.084930 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.939126 s ] [ CPU TIME: 1115.701565 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.350403 GB ] [ VIRT MEM : 6.561470 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.939711 s ] [ CPU TIME: 1115.743025 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.255466 GB ] [ VIRT MEM : 8.468704 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.057709 s ] [ CPU TIME: 1183.818481 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.255466 GB ] [ VIRT MEM : 8.468704 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.074469 s ] [ CPU TIME: 1183.976035 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.098989 s ] [ CPU TIME: 1185.019103 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.099667 s ] [ CPU TIME: 1185.064633 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.105132 s ] [ CPU TIME: 1185.428066 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257305 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.120873 s ] [ CPU TIME: 1186.463912 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.129520 s ] [ CPU TIME: 1187.040427 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.130151 s ] [ CPU TIME: 1187.082573 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.130748 s ] [ CPU TIME: 1187.122451 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.131839 s ] [ CPU TIME: 1187.193719 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.132114 s ] [ CPU TIME: 1187.213034 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.257492 GB ] [ VIRT MEM : 8.534924 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.132729 s ] [ CPU TIME: 1187.254063 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.263344 GB ] [ VIRT MEM : 8.541821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.141534 s ] [ CPU TIME: 1187.839934 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 3.263344 GB ] [ VIRT MEM : 8.541821 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.142142 s ] [ CPU TIME: 1187.880808 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 3.263828 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.143183 s ] [ CPU TIME: 1187.935477 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.263828 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.144269 s ] [ CPU TIME: 1188.010670 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.147131 s ] [ CPU TIME: 1188.208243 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.543320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.147635 s ] [ CPU TIME: 1188.243652 s ] <<<<< ..
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* Energy of state 1 -153.6572006791256
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* S^2 of state 1 0.000000000000000
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.225229 s ] [ CPU TIME: 1193.605431 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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# Total weight 1.000000 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 21.226047 s ] [ CPU TIME: 1193.663270 s ] <<<<< ..
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|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264065 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.227389 s ] [ CPU TIME: 1193.758105 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264301 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.227727 s ] [ CPU TIME: 1193.782397 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264301 GB ] [ VIRT MEM : 8.549507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.228021 s ] [ CPU TIME: 1193.802910 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6572006791256
|
||
|
|
* PT2 Energy denominator 98.83857178004062
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 124
|
||
|
|
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
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.267021 GB ] [ VIRT MEM : 8.561630 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.259751 s ] [ CPU TIME: 1195.347439 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.267284 GB ] [ VIRT MEM : 8.561630 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.246667 s ] [ CPU TIME: 1208.646477 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.267483 GB ] [ VIRT MEM : 8.561630 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.252438 s ] [ CPU TIME: 1209.052290 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 9
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.500000 0.5000000
|
||
|
|
# Total weight 1.500000 5.0000001E+19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.267654 GB ] [ VIRT MEM : 8.561638 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.309423 s ] [ CPU TIME: 1213.019379 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 2.5000001E+19
|
||
|
|
* Correlation ratio -0.7568812753434275E-02
|
||
|
|
|
||
|
|
Summary at N_det = 9
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.65720068 98.83857178
|
||
|
|
# Excit. (au) 0.00000000 252.49577246
|
||
|
|
# Excit. (eV) 0.00000000 6870.76261464
|
||
|
|
# PT2 -0.77982199 0.00000000 0.00000000 0.00000000
|
||
|
|
# rPT2 -0.51920967 0.00000000 0.00000000 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.43702267 0.00000000 98.83857178 0.00000000
|
||
|
|
# E+rPT2 -154.17641035 0.00000000 98.83857178 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 253.27559445 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 6891.98266022 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 9
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 4
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.657200679126
|
||
|
|
Variance = 1.66370778409793
|
||
|
|
PT norm = 0.708477548911493
|
||
|
|
PT2 = -0.779821993526351
|
||
|
|
rPT2 = -0.519209666477970
|
||
|
|
E+PT2 = -154.437022672652 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.176410345604 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = 98.8385717800406
|
||
|
|
Variance = 0.000000000000000E+000
|
||
|
|
PT norm = 0.000000000000000E+000
|
||
|
|
PT2 = 0.000000000000000E+000
|
||
|
|
rPT2 = 0.000000000000000E+000
|
||
|
|
E+PT2 = 98.8385717800406 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = 98.8385717800406 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 252.495772459166 6870.76261463983
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.275594452693 6891.98266021529
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.014982125644 6884.89103481436
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.267654 GB ] [ VIRT MEM : 8.561638 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.311153 s ] [ CPU TIME: 1213.140346 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
|
Ven : Electron-Nucleus potential energy
|
||
|
|
Vee : Electron-Electron potential energy
|
||
|
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
|
T : Electronic kinetic energy
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.852095606701
|
||
|
|
Vee = 149.641187148210
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.715135999325
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = 0.000000000000000E+000
|
||
|
|
Vee = 0.000000000000000E+000
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 0.000000000000000E+000
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.292660 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.391600 s ] [ CPU TIME: 1218.734918 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.292660 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.406178 s ] [ CPU TIME: 1219.741085 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.292660 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.408996 s ] [ CPU TIME: 1219.931805 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.292896 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.617938 s ] [ CPU TIME: 1234.568706 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7050818375457
|
||
|
|
* S^2 of state 1 0.1019883174716466E-17
|
||
|
|
* Energy of state 2 -153.5164520946932
|
||
|
|
* S^2 of state 2 0.5383220137085404E-17
|
||
|
|
* Saved determinants 9
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.2609694
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.293064 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.663076 s ] [ CPU TIME: 1237.706468 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.293064 GB ] [ VIRT MEM : 8.596828 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.663360 s ] [ CPU TIME: 1237.727207 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7050818375457
|
||
|
|
* PT2 Energy denominator -153.5164520946932
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.297340 GB ] [ VIRT MEM : 8.599815 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.670460 s ] [ CPU TIME: 1238.222273 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.297340 GB ] [ VIRT MEM : 8.599815 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.670742 s ] [ CPU TIME: 1238.242734 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 9
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1771538492292166E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
8 -154.3689771240 0.00 1.5807471512 0.3229913055 0.4348
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299450 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.124521 s ] [ CPU TIME: 1254.722471 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299450 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.124738 s ] [ CPU TIME: 1254.725788 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 9
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1771538492292166E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
8 -154.2684090151 0.00 1.6288807148 0.4572520994 0.4139
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 12
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.2609694
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299454 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.557633 s ] [ CPU TIME: 1270.630028 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299454 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.557924 s ] [ CPU TIME: 1270.650941 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.127908 0.2643442
|
||
|
|
# Total weight 2.127908 0.2759430
|
||
|
|
* Correlation ratio 0.8058136219794788E-01
|
||
|
|
|
||
|
|
Summary at N_det = 9
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.70508184 -153.51645209
|
||
|
|
# Excit. (au) 0.00000000 0.18862974
|
||
|
|
# Excit. (eV) 0.00000000 5.13287875
|
||
|
|
# PT2 -0.66389529 0.00000000 -0.75195692 0.00000000
|
||
|
|
# rPT2 -0.50181379 0.00000000 -0.51601018 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.36897712 0.00000000 -154.26840902 0.00000000
|
||
|
|
# E+rPT2 -154.20689563 0.00000000 -154.03246228 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.10056811 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 2.73659870 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 9
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 4
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.019883174716466E-018
|
||
|
|
E = -153.705081837546
|
||
|
|
Variance = 1.58074715119604
|
||
|
|
PT norm = 0.568323240297271
|
||
|
|
PT2 = -0.663895286458428
|
||
|
|
rPT2 = -0.501813794026859
|
||
|
|
E+PT2 = -154.368977124004 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.206895631573 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.383220137085404E-018
|
||
|
|
E = -153.516452094693
|
||
|
|
Variance = 1.62888071475379
|
||
|
|
PT norm = 0.676204184684301
|
||
|
|
PT2 = -0.751956920389875
|
||
|
|
rPT2 = -0.516010181565323
|
||
|
|
E+PT2 = -154.268409015083 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.032462276259 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.188629742852470 5.13287875110649
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.100568108921023 2.73659870131622
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.174433355314022 4.74657521892407
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.756919203066
|
||
|
|
Vee = 149.470765597069
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.742499988411
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.709524700052
|
||
|
|
Vee = 148.726244281688
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.628256543630
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5192 -155.08629602
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
0.0000 98.83857178 253.92486780 6909.65029484
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299477 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.600896 s ] [ CPU TIME: 1273.576361 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7319435503143
|
||
|
|
* S^2 of state 1 -0.5114327768475607E-17
|
||
|
|
* Energy of state 2 -153.5523552286371
|
||
|
|
* S^2 of state 2 0.1028184263829158E-17
|
||
|
|
* Saved determinants 19
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 11
|
||
|
|
* Number of unique alpha determinants 11
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.127908 0.2643442
|
||
|
|
# Total weight 2.127908 0.2958385
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.660649 s ] [ CPU TIME: 1277.602173 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.660944 s ] [ CPU TIME: 1277.622616 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7319435503143
|
||
|
|
* PT2 Energy denominator -153.5523552286371
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.664936 s ] [ CPU TIME: 1277.892710 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299656 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.665209 s ] [ CPU TIME: 1277.911846 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 19
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1782525379210710E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
18 -154.3456994940 0.00 1.5234957541 0.2819603775 0.4194
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299908 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.102121 s ] [ CPU TIME: 1296.421111 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.299908 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.102346 s ] [ CPU TIME: 1296.428088 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 19
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1782525379210710E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
18 -154.2036367118 0.00 1.5552502279 0.3253697357 0.4402
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 26
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.127908 0.2643442
|
||
|
|
# Total weight 2.127908 0.2958385
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.300156 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.634066 s ] [ CPU TIME: 1320.602605 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.300156 GB ] [ VIRT MEM : 8.601341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.645021 s ] [ CPU TIME: 1321.368322 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.346609 0.5569544
|
||
|
|
# Total weight 1.346609 0.6233107
|
||
|
|
* Correlation ratio 0.1288970071498437
|
||
|
|
|
||
|
|
Summary at N_det = 19
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.73194355 -153.55235523
|
||
|
|
# Excit. (au) 0.00000000 0.17958832
|
||
|
|
# Excit. (eV) 0.00000000 4.88684905
|
||
|
|
# PT2 -0.61375594 0.00000000 -0.65128148 0.00000000
|
||
|
|
# rPT2 -0.47876358 0.00000000 -0.49139607 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.34569949 0.00000000 -154.20363671 0.00000000
|
||
|
|
# E+rPT2 -154.21070713 0.00000000 -154.04375130 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.14206278 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 3.86572671 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 19
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 9
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -5.114327768475607E-018
|
||
|
|
E = -153.731943550314
|
||
|
|
Variance = 1.52349575405247
|
||
|
|
PT norm = 0.530999413884455
|
||
|
|
PT2 = -0.613755943648701
|
||
|
|
rPT2 = -0.478763583024119
|
||
|
|
E+PT2 = -154.345699493963 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.210707133338 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.028184263829158E-018
|
||
|
|
E = -153.552355228637
|
||
|
|
Variance = 1.55525022793871
|
||
|
|
PT norm = 0.570411900073840
|
||
|
|
PT2 = -0.651281483166724
|
||
|
|
rPT2 = -0.491396072809990
|
||
|
|
E+PT2 = -154.203636711804 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.043751301447 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.179588321677215 4.88684905330552
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.142062782159192 3.86572671330151
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.166955831891357 4.54310136317526
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.826452658187
|
||
|
|
Vee = 149.462204457092
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.793732870740
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.668270085182
|
||
|
|
Vee = 148.591830616156
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.685512460348
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5018 -154.28987379
|
||
|
|
-0.5192 -154.60391750
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.5160 -154.26912540 0.02074839 0.56459271
|
||
|
|
0.0000 98.53691215 253.14082965 6888.31552182
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.301964 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.719408 s ] [ CPU TIME: 1326.501297 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7505013764182
|
||
|
|
* S^2 of state 1 -0.8263776958767430E-18
|
||
|
|
* Energy of state 2 -153.5591309529521
|
||
|
|
* S^2 of state 2 0.9244225457582865E-19
|
||
|
|
* Saved determinants 44
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 23
|
||
|
|
* Number of unique alpha determinants 23
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.346609 0.5569544
|
||
|
|
# Total weight 1.346609 0.6092641
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.776337 s ] [ CPU TIME: 1330.373935 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 44
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.776620 s ] [ CPU TIME: 1330.393900 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 44
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7505013764182
|
||
|
|
* PT2 Energy denominator -153.5591309529521
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.780691 s ] [ CPU TIME: 1330.669510 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 44
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.302101 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.781037 s ] [ CPU TIME: 1330.692978 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 44
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 44
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1810007497668266E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
43 -154.3292363691 0.00 1.4835730912 0.2530632162 0.6491
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.302792 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.448164 s ] [ CPU TIME: 1365.484047 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 44
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.302792 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.448442 s ] [ CPU TIME: 1365.502086 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 44
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 44
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1810007497668266E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
43 -154.1985338501 0.00 1.5460446510 0.3091828521 0.5720
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 62
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.346609 0.5569544
|
||
|
|
# Total weight 1.346609 0.6092641
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.303246 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.041246 s ] [ CPU TIME: 1396.764813 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 44
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.303246 GB ] [ VIRT MEM : 8.743752 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.041526 s ] [ CPU TIME: 1396.783306 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 44
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8028380 1.245581
|
||
|
|
# Total weight 0.8028380 1.362568
|
||
|
|
* Correlation ratio 0.1621756859098723
|
||
|
|
|
||
|
|
Summary at N_det = 44
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.75050138 -153.55913095
|
||
|
|
# Excit. (au) 0.00000000 0.19137042
|
||
|
|
# Excit. (eV) 0.00000000 5.20745650
|
||
|
|
# PT2 -0.57873499 0.00000000 -0.63940290 0.00000000
|
||
|
|
# rPT2 -0.46185618 0.00000000 -0.48839847 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.32923637 0.00000000 -154.19853385 0.00000000
|
||
|
|
# E+rPT2 -154.21235756 0.00000000 -154.04752942 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.13070252 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 3.55659809 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 44
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 18
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -8.263776958767430E-019
|
||
|
|
E = -153.750501376418
|
||
|
|
Variance = 1.48357309121028
|
||
|
|
PT norm = 0.503053889938590
|
||
|
|
PT2 = -0.578734992651868
|
||
|
|
rPT2 = -0.461856181857348
|
||
|
|
E+PT2 = -154.329236369070 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.212357558276 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.244225457582865E-020
|
||
|
|
E = -153.559130952952
|
||
|
|
Variance = 1.54604465097919
|
||
|
|
PT norm = 0.556042131549837
|
||
|
|
PT2 = -0.639402897099315
|
||
|
|
rPT2 = -0.488398466336427
|
||
|
|
E+PT2 = -154.198533850051 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.047529419289 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.191370423466140 5.20745649835220
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.130702519018693 3.55659808703576
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.164828138987048 4.48520386762520
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.873941717802
|
||
|
|
Vee = 149.458568808539
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.826299752804
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.695539661176
|
||
|
|
Vee = 148.606819914992
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.691017013191
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4788 -154.25744189
|
||
|
|
-0.5018 -154.27651875
|
||
|
|
-0.5192 -154.47839419
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4914 -154.66309620 -0.40565430 -11.03842014
|
||
|
|
-0.5160 -154.29655842 -0.02003968 -0.54530765
|
||
|
|
0.0000 98.37226938 252.85066357 6880.41969754
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305408 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.091860 s ] [ CPU TIME: 1400.083871 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7685059398711
|
||
|
|
* S^2 of state 1 -0.2637191828402966E-17
|
||
|
|
* Energy of state 2 -153.5952177288258
|
||
|
|
* S^2 of state 2 -0.3727793432607302E-17
|
||
|
|
* Saved determinants 110
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 51
|
||
|
|
* Number of unique alpha determinants 51
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8028380 1.245581
|
||
|
|
# Total weight 0.8028380 1.323947
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.160329 s ] [ CPU TIME: 1404.689113 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 110
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.160654 s ] [ CPU TIME: 1404.712172 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 110
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7685059398711
|
||
|
|
* PT2 Energy denominator -153.5952177288258
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.164926 s ] [ CPU TIME: 1405.005425 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 110
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.305531 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.165198 s ] [ CPU TIME: 1405.024790 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 110
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 110
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1882529892027378E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
70 -154.3085867640 0.569E-02 1.4385909284 0.2259295570 1.0191
|
||
|
|
106 -154.3168296287 0.00 1.4451083384 0.2311219018 1.1131
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.297926 s ] [ CPU TIME: 1477.028498 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 110
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.298215 s ] [ CPU TIME: 1477.046943 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 110
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 110
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1882529892027378E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
71 -154.1626119593 0.651E-02 1.4720936378 0.2476533870 1.0509
|
||
|
|
107 -154.1736879074 0.00 1.4823785446 0.2547559826 1.1344
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 155
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8028380 1.245581
|
||
|
|
# Total weight 0.8028380 1.323947
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.461435 s ] [ CPU TIME: 1550.588479 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 110
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307236 GB ] [ VIRT MEM : 8.751732 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.461715 s ] [ CPU TIME: 1550.606894 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 110
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7922991 1.262150
|
||
|
|
# Total weight 0.7922991 1.341558
|
||
|
|
* Correlation ratio 0.1942960465777681
|
||
|
|
|
||
|
|
Summary at N_det = 110
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.76850594 -153.59521773
|
||
|
|
# Excit. (au) 0.00000000 0.17328821
|
||
|
|
# Excit. (eV) 0.00000000 4.71541424
|
||
|
|
# PT2 -0.54832369 0.00000000 -0.57847018 0.00000000
|
||
|
|
# rPT2 -0.44538537 0.00000000 -0.46102205 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.31682963 0.00000000 -154.17368791 0.00000000
|
||
|
|
# E+rPT2 -154.21389131 0.00000000 -154.05623978 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.14314172 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 3.89508615 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 110
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 34
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.637191828402966E-018
|
||
|
|
E = -153.768505939871
|
||
|
|
Variance = 1.44510833844851
|
||
|
|
PT norm = 0.480751392916950
|
||
|
|
PT2 = -0.548323688841311
|
||
|
|
rPT2 = -0.445385374139932
|
||
|
|
E+PT2 = -154.316829628712 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.213891314011 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -3.727793432607302E-018
|
||
|
|
E = -153.595217728826
|
||
|
|
Variance = 1.48237854464082
|
||
|
|
PT norm = 0.504733575837360
|
||
|
|
PT2 = -0.578470178591855
|
||
|
|
rPT2 = -0.461022052593476
|
||
|
|
E+PT2 = -154.173687907418 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.056239781419 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.173288211045360 4.71541424401799
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.143141721294817 3.89508615407282
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.157651532591814 4.28991838446594
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.923309131761
|
||
|
|
Vee = 149.462278206779
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.853953205070
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.691974014374
|
||
|
|
Vee = 148.558910255700
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.699274249808
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4619 -154.25536544
|
||
|
|
-0.4788 -154.25639677
|
||
|
|
-0.5018 -154.26910488
|
||
|
|
-0.5192 -154.41138784
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4884 -154.20292331 0.05244213 1.42702357
|
||
|
|
-0.4914 -154.22891019 0.02748658 0.74794821
|
||
|
|
-0.5160 -154.25689339 0.01221150 0.33229187
|
||
|
|
0.0000 97.24558619 251.65697402 6847.93773771
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340416 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.564433 s ] [ CPU TIME: 1557.671784 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7792520796252
|
||
|
|
* S^2 of state 1 0.3336039025412537E-17
|
||
|
|
* Energy of state 2 -153.6387492216176
|
||
|
|
* S^2 of state 2 -0.4853011457801860E-17
|
||
|
|
* Saved determinants 250
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 112
|
||
|
|
* Number of unique alpha determinants 112
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7922991 1.262150
|
||
|
|
# Total weight 0.7922991 1.329807
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.613938 s ] [ CPU TIME: 1561.052079 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.614219 s ] [ CPU TIME: 1561.073159 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 250
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7792520796252
|
||
|
|
* PT2 Energy denominator -153.6387492216176
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.618503 s ] [ CPU TIME: 1561.379882 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340702 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.618778 s ] [ CPU TIME: 1561.400321 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 250
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 250
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2036376111209393E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2378602836 0.872E-01 1.3138551429 0.1785165900 1.1371
|
||
|
|
216 -154.3095615787 0.216E-02 1.4156843870 0.2187279982 2.1565
|
||
|
|
245 -154.3098464188 0.00 1.4225145097 0.2179825951 2.2292
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.341713 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.919096 s ] [ CPU TIME: 1716.302946 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.341713 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.919356 s ] [ CPU TIME: 1716.323251 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 250
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 250
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2036376111209393E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0796399604 0.625E-01 1.3351967832 0.1649078272 1.0547
|
||
|
|
234 -154.1422319609 0.327E-02 1.3704265630 0.2051367645 2.0675
|
||
|
|
244 -154.1519803944 0.00 1.3929233340 0.2094156931 2.0677
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 353
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7922991 1.262150
|
||
|
|
# Total weight 0.7922991 1.329807
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.341961 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.029631 s ] [ CPU TIME: 1857.282368 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 250
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.341961 GB ] [ VIRT MEM : 8.787060 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.029927 s ] [ CPU TIME: 1857.302444 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 250
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8795812 1.136905
|
||
|
|
# Total weight 0.8795812 1.197848
|
||
|
|
* Correlation ratio 0.2133520147806268
|
||
|
|
|
||
|
|
Summary at N_det = 250
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.77925208 -153.63874922
|
||
|
|
# Excit. (au) 0.00000000 0.14050286
|
||
|
|
# Excit. (eV) 0.00000000 3.82327900
|
||
|
|
# PT2 -0.53059434 0.00000000 -0.51323117 0.00000000
|
||
|
|
# rPT2 -0.43563376 0.00000000 -0.42436292 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.30984642 0.00000000 -154.15198039 0.00000000
|
||
|
|
# E+rPT2 -154.21488584 0.00000000 -154.06311214 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.15786602 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 4.29575501 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 250
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 77
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.336039025412537E-018
|
||
|
|
E = -153.779252079625
|
||
|
|
Variance = 1.42251450972894
|
||
|
|
PT norm = 0.466886062219362
|
||
|
|
PT2 = -0.530594339170106
|
||
|
|
rPT2 = -0.435633761358347
|
||
|
|
E+PT2 = -154.309846418795 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.214885840984 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -4.853011457801860E-018
|
||
|
|
E = -153.638749221618
|
||
|
|
Variance = 1.39292333402147
|
||
|
|
PT norm = 0.457619594317105
|
||
|
|
PT2 = -0.513231172735446
|
||
|
|
rPT2 = -0.424362918111860
|
||
|
|
E+PT2 = -154.151980394353 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.063112139729 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.140502858007608 3.82327899848239
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.157866024442267 4.29575500728495
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.151773701254115 4.12997438454510
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.976728740874
|
||
|
|
Vee = 149.481348017382
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.877556863827
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.894615098881
|
||
|
|
Vee = 148.643709437201
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.773584660022
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4454 -154.25931434
|
||
|
|
-0.4619 -154.25671519
|
||
|
|
-0.4788 -154.25683961
|
||
|
|
-0.5018 -154.26633577
|
||
|
|
-0.5192 -154.37950447
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4610 -154.14266596 0.11664839 3.17416548
|
||
|
|
-0.4884 -154.16565565 0.09105954 2.47785728
|
||
|
|
-0.4914 -154.18014706 0.07669255 2.08691142
|
||
|
|
-0.5160 -154.20444562 0.06189015 1.68411736
|
||
|
|
0.0000 93.52886791 247.90837238 6745.93305140
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.552963 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.337563 s ] [ CPU TIME: 1878.957426 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8123737542528
|
||
|
|
* S^2 of state 1 -0.2699963013394449E-17
|
||
|
|
* Energy of state 2 -153.6802542032793
|
||
|
|
* S^2 of state 2 -0.1351970875938877E-18
|
||
|
|
* Saved determinants 606
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 248
|
||
|
|
* Number of unique alpha determinants 248
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8795812 1.136905
|
||
|
|
# Total weight 0.8795812 1.202219
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.438083 s ] [ CPU TIME: 1885.714035 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 606
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.438365 s ] [ CPU TIME: 1885.735450 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 606
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8123737542528
|
||
|
|
* PT2 Energy denominator -153.6802542032793
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.443163 s ] [ CPU TIME: 1886.079135 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 602
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.552971 GB ] [ VIRT MEM : 9.130791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.443438 s ] [ CPU TIME: 1886.099504 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 602
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 602
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2427572958171368E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1984476558 0.107 1.1871358684 0.1425276943 1.5220
|
||
|
|
281 -154.2910863370 0.287E-02 1.3391403648 0.1873609145 2.5720
|
||
|
|
438 -154.2926712904 0.229E-02 1.3458575481 0.1876382461 3.5974
|
||
|
|
595 -154.2942152636 0.00 1.3486664057 0.1882822257 4.5168
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.980768 s ] [ CPU TIME: 2198.214169 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 604
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 37.981028 s ] [ CPU TIME: 2198.231151 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 604
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 604
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2427582845091820E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0622413134 0.578E-01 1.2048179528 0.1362995550 1.5759
|
||
|
|
288 -154.1273960419 0.394E-02 1.2735710665 0.1726067351 2.6004
|
||
|
|
439 -154.1286540562 0.334E-02 1.2802195576 0.1726511742 3.6155
|
||
|
|
596 -154.1344620738 0.00 1.2967520334 0.1749096456 4.5406
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 857
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8795812 1.136905
|
||
|
|
# Total weight 0.8795812 1.202219
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.542686 s ] [ CPU TIME: 2512.719172 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 606
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550694 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.542992 s ] [ CPU TIME: 2512.739742 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 606
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.082080 0.9241461
|
||
|
|
# Total weight 1.082080 0.9772376
|
||
|
|
* Correlation ratio 0.2716985842760691
|
||
|
|
|
||
|
|
Summary at N_det = 606
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.81237375 -153.68025420
|
||
|
|
# Excit. (au) 0.00000000 0.13211955
|
||
|
|
# Excit. (eV) 0.00000000 3.59515751
|
||
|
|
# PT2 -0.48184151 0.00000000 -0.45420787 0.00000000
|
||
|
|
# rPT2 -0.40549417 0.00000000 -0.38658962 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.29421526 0.00000000 -154.13446207 0.00000000
|
||
|
|
# E+rPT2 -154.21786792 0.00000000 -154.06684382 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.15975319 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 4.34710741 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 606
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 166
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.699963013394449E-018
|
||
|
|
E = -153.812373754253
|
||
|
|
Variance = 1.34866640565427
|
||
|
|
PT norm = 0.433914998203067
|
||
|
|
PT2 = -0.481841509333988
|
||
|
|
rPT2 = -0.405494165381548
|
||
|
|
E+PT2 = -154.294215263587 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.217867919634 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -1.351970875938877E-019
|
||
|
|
E = -153.680254203279
|
||
|
|
Variance = 1.29675203341407
|
||
|
|
PT norm = 0.418222005187818
|
||
|
|
PT2 = -0.454207870504621
|
||
|
|
rPT2 = -0.386589617505142
|
||
|
|
E+PT2 = -154.134462073784 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.066843820784 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.132119550973471 3.59515750561062
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.159753189802837 4.34710741243916
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.151024098849888 4.10957665620041
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.978103253687
|
||
|
|
Vee = 149.424252062104
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.902905657290
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.973878602883
|
||
|
|
Vee = 148.625456659244
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.829595960319
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4356 -154.25798841
|
||
|
|
-0.4454 -154.25822203
|
||
|
|
-0.4619 -154.25763549
|
||
|
|
-0.4788 -154.25742696
|
||
|
|
-0.5018 -154.26292820
|
||
|
|
-0.5192 -154.33952862
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4244 -154.10503559 0.15295282 4.16205998
|
||
|
|
-0.4610 -154.12237556 0.13584647 3.69657229
|
||
|
|
-0.4884 -154.14045759 0.11717790 3.18857433
|
||
|
|
-0.4914 -154.15127790 0.10614905 2.88846397
|
||
|
|
-0.5160 -154.16953388 0.09339432 2.54138994
|
||
|
|
0.0000 85.89281026 240.23233888 6537.05745929
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 482
|
||
|
|
* Number of unique beta determinants 482
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.593504 s ] [ CPU TIME: 2516.182180 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.594316 s ] [ CPU TIME: 2516.240852 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.594929 s ] [ CPU TIME: 2516.284665 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.550766 GB ] [ VIRT MEM : 9.125305 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.595207 s ] [ CPU TIME: 2516.305010 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1468
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3495346754789352E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8126620149 0.000217 0.328E-01 -153.6803419545 0.000069 0.245E-01
|
||
|
|
2 -153.8729650213 0.000028 0.446E-02 -153.7271684561 0.000008 0.444E-02
|
||
|
|
3 -153.8745675335 0.000005 0.140E-03 -153.7282412697 0.000007 0.380E-03
|
||
|
|
4 -153.8747138905 0.000001 0.301E-05 -153.7284513824 0.000001 0.262E-04
|
||
|
|
5 -153.8747186315 0.000000 0.967E-07 -153.7284761123 0.000000 0.304E-05
|
||
|
|
6 -153.8747187847 0.000000 0.398E-08 -153.7284787820 0.000000 0.132E-06
|
||
|
|
7 -153.8747187905 0.000000 0.159E-09 -153.7284789589 0.000000 0.549E-08
|
||
|
|
8 -153.8747187907 0.000000 0.647E-11 -153.7284789660 0.000000 0.232E-09
|
||
|
|
9 -153.8747187907 0.000000 0.185E-12 -153.7284789663 0.000000 0.125E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.551441 GB ] [ VIRT MEM : 9.123772 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.625105 s ] [ CPU TIME: 2518.450172 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.625501 s ] [ CPU TIME: 2518.479729 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8747187907144
|
||
|
|
* S^2 of state 1 0.1118339942280123E-10
|
||
|
|
* Energy of state 2 -153.7284789663300
|
||
|
|
* S^2 of state 2 0.6046328125078529E-10
|
||
|
|
* Saved determinants 1468
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.082080 0.9241461
|
||
|
|
# Total weight 1.082080 0.9657784
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.754361 s ] [ CPU TIME: 2526.577543 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1467
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.754646 s ] [ CPU TIME: 2526.598843 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1467
|
||
|
|
* Number of comb teeth 69
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8747187907144
|
||
|
|
* PT2 Energy denominator -153.7284789663300
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.763707 s ] [ CPU TIME: 2527.246691 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1463
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.551289 GB ] [ VIRT MEM : 9.122562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.764002 s ] [ CPU TIME: 2527.268222 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1463
|
||
|
|
* Number of comb teeth 45
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1463
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3374950591474771E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2724538048 0.655E-03 1.2011498358 0.1430311860 2.5144
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.458061 GB ] [ VIRT MEM : 9.026157 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45.776036 s ] [ CPU TIME: 2734.438773 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1467
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.458061 GB ] [ VIRT MEM : 9.026157 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45.776319 s ] [ CPU TIME: 2734.457784 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1467
|
||
|
|
* Number of comb teeth 50
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1467
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3374985266476870E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1179081729 0.325E-03 1.1779280971 0.1413365106 2.5828
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2076
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.082080 0.9241461
|
||
|
|
# Total weight 1.082080 0.9657784
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.438942 GB ] [ VIRT MEM : 9.006958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.854427 s ] [ CPU TIME: 2946.741436 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1467
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.438942 GB ] [ VIRT MEM : 9.006958 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.854714 s ] [ CPU TIME: 2946.760627 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1467
|
||
|
|
* Number of comb teeth 69
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.204566 0.8301744
|
||
|
|
# Total weight 1.204566 0.8675733
|
||
|
|
* Correlation ratio 0.3804305412304068
|
||
|
|
|
||
|
|
Summary at N_det = 1468
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.87471879 -153.72847897
|
||
|
|
# Excit. (au) 0.00000000 0.14623982
|
||
|
|
# Excit. (eV) 0.00000000 3.97938987
|
||
|
|
# PT2 -0.39765497 0.00028702 -0.38956319 0.00026691
|
||
|
|
# rPT2 -0.34789816 0.00025110 -0.34131115 0.00023385
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27237376 0.00028702 -154.11804216 0.00026691
|
||
|
|
# E+rPT2 -154.22261695 0.00025110 -154.06979012 0.00023385
|
||
|
|
# Excit. (au) 0.00000000 0.00040590 0.15433160 0.00039194
|
||
|
|
# Excit. (eV) 0.00000000 0.01104523 4.19957831 0.01066536
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1468
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 360
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.118339942280123E-011
|
||
|
|
E = -153.874718790714
|
||
|
|
Variance = 1.20060127874656
|
||
|
|
PT norm = 0.378181428614408
|
||
|
|
PT2 = -0.397654966387274
|
||
|
|
rPT2 = -0.347898156954885
|
||
|
|
E+PT2 = -154.272373757102 +/- 2.870179562462115E-004
|
||
|
|
E+rPT2 = -154.222616947669 +/- 2.511046671897181E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 6.046328125078529E-011
|
||
|
|
E = -153.728478966330
|
||
|
|
Variance = 1.17829841056269
|
||
|
|
PT norm = 0.375995477324923
|
||
|
|
PT2 = -0.389563193328198
|
||
|
|
rPT2 = -0.341311149120068
|
||
|
|
E+PT2 = -154.118042159658 +/- 2.669107719914262E-004
|
||
|
|
E+rPT2 = -154.069790115450 +/- 2.338506919060207E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.146239824384452 3.97938986608054
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.154331597443528 4.19957831232251
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.152826832219290 4.15863154895373
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.981312345453
|
||
|
|
Vee = 149.331478661929
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.936543112769
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.911144084838
|
||
|
|
Vee = 148.509764515490
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.834328822978
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4055 -154.25130258
|
||
|
|
-0.4356 -154.25308412
|
||
|
|
-0.4454 -154.25374432
|
||
|
|
-0.4619 -154.25416878
|
||
|
|
-0.4788 -154.25460201
|
||
|
|
-0.5018 -154.25760745
|
||
|
|
-0.5192 -154.29831454
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3866 -154.09199942 0.15930316 4.33486160
|
||
|
|
-0.4244 -154.09727258 0.15581154 4.23984963
|
||
|
|
-0.4610 -154.10858518 0.14515914 3.94998295
|
||
|
|
-0.4884 -154.12193199 0.13223679 3.59834779
|
||
|
|
-0.4914 -154.13027146 0.12433056 3.38320806
|
||
|
|
-0.5160 -154.14382162 0.11378582 3.09627117
|
||
|
|
0.0000 71.89798002 226.19629456 6155.11709006
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 955
|
||
|
|
* Number of unique beta determinants 955
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.379135 GB ] [ VIRT MEM : 8.946617 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.932549 s ] [ CPU TIME: 2951.865425 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 3545
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.7647186517715454E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8747223972 0.000003 0.383E-01 -153.7285566450 0.000060 0.259E-01
|
||
|
|
2 -153.9531447733 0.000011 0.348E-02 -153.7787745260 0.000016 0.349E-02
|
||
|
|
3 -153.9548384937 0.000003 0.172E-03 -153.7797985276 0.000005 0.227E-03
|
||
|
|
4 -153.9550223845 0.000000 0.535E-05 -153.7799712137 0.000001 0.176E-04
|
||
|
|
5 -153.9550308780 0.000000 0.262E-06 -153.7799907580 0.000000 0.203E-05
|
||
|
|
6 -153.9550312832 0.000000 0.111E-07 -153.7799929891 0.000000 0.139E-06
|
||
|
|
7 -153.9550313017 0.000000 0.415E-09 -153.7799931640 0.000000 0.574E-08
|
||
|
|
8 -153.9550313024 0.000000 0.155E-10 -153.7799931728 0.000000 0.333E-09
|
||
|
|
9 -153.9550313024 -0.000000 0.587E-12 -153.7799931733 0.000000 0.170E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.385227 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.027136 s ] [ CPU TIME: 2958.437833 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.385227 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.027450 s ] [ CPU TIME: 2958.460385 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9550313024362
|
||
|
|
* S^2 of state 1 -0.1143736705590217E-11
|
||
|
|
* Energy of state 2 -153.7799931733327
|
||
|
|
* S^2 of state 2 0.5060732528139011E-10
|
||
|
|
* Saved determinants 3545
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.204566 0.8301744
|
||
|
|
# Total weight 1.204566 0.8574945
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.184506 s ] [ CPU TIME: 2966.678422 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3545
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.184795 s ] [ CPU TIME: 2966.699713 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3545
|
||
|
|
* Number of comb teeth 91
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9550313024362
|
||
|
|
* PT2 Energy denominator -153.7799931733327
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.192283 s ] [ CPU TIME: 2967.228443 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3544
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.385311 GB ] [ VIRT MEM : 8.948208 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49.192566 s ] [ CPU TIME: 2967.249173 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3544
|
||
|
|
* Number of comb teeth 73
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 3544
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5657465338706971E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2562252912 0.670E-03 1.0114242148 0.0965401285 4.5037
|
||
|
|
9 -154.2562200214 0.221E-03 1.0118232388 0.0965219506 5.7975
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.425682 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 55.723654 s ] [ CPU TIME: 3426.763279 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3542
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.425682 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 55.723973 s ] [ CPU TIME: 3426.786996 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3542
|
||
|
|
* Number of comb teeth 69
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 3542
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5657443530857563E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1067753445 0.102E-02 1.0600110174 0.1094666573 4.2928
|
||
|
|
8 -154.1074960151 0.333E-03 1.0632418003 0.1096267192 5.3934
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 5013
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.204566 0.8301744
|
||
|
|
# Total weight 1.204566 0.8574945
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.425812 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.851703 s ] [ CPU TIME: 3858.024650 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3545
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.425812 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.852015 s ] [ CPU TIME: 3858.047163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3545
|
||
|
|
* Number of comb teeth 91
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9911442 1.008935
|
||
|
|
# Total weight 0.9911442 1.042138
|
||
|
|
* Correlation ratio 0.5168425745755966
|
||
|
|
|
||
|
|
Summary at N_det = 3545
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.95503130 -153.77999317
|
||
|
|
# Excit. (au) 0.00000000 0.17503813
|
||
|
|
# Excit. (eV) 0.00000000 4.76303196
|
||
|
|
# PT2 -0.30130188 0.00019644 -0.32743024 0.00027686
|
||
|
|
# rPT2 -0.27477347 0.00017914 -0.29508788 0.00024951
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25633318 0.00019644 -154.10742342 0.00027686
|
||
|
|
# E+rPT2 -154.22980477 0.00017914 -154.07508106 0.00024951
|
||
|
|
# Excit. (au) 0.00000000 0.00027781 0.14890976 0.00033947
|
||
|
|
# Excit. (eV) 0.00000000 0.00755952 4.05204255 0.00923749
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 3545
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 782
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.143736705590217E-012
|
||
|
|
E = -153.955031302436
|
||
|
|
Variance = 1.01236201007254
|
||
|
|
PT norm = 0.310719257758041
|
||
|
|
PT2 = -0.301301875353212
|
||
|
|
rPT2 = -0.274773470281045
|
||
|
|
E+PT2 = -154.256333177789 +/- 1.964392070138838E-004
|
||
|
|
E+rPT2 = -154.229804772717 +/- 1.791435335315645E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.060732528139011E-011
|
||
|
|
E = -153.779993173333
|
||
|
|
Variance = 1.06309550023336
|
||
|
|
PT norm = 0.331062643037845
|
||
|
|
PT2 = -0.327430244278782
|
||
|
|
rPT2 = -0.295087882430524
|
||
|
|
E+PT2 = -154.107423417611 +/- 2.768616958219280E-004
|
||
|
|
E+rPT2 = -154.075081055763 +/- 2.495143102194814E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.175038129103484 4.76303195838738
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.148909760177914 4.05204254796326
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.154723716954010 4.21024843185303
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.946140658582
|
||
|
|
Vee = 149.195215849056
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.957321727049
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.867705531061
|
||
|
|
Vee = 148.413107568562
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.836033009126
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3479 -154.25681376
|
||
|
|
-0.4055 -154.25483125
|
||
|
|
-0.4356 -154.25487619
|
||
|
|
-0.4454 -154.25498992
|
||
|
|
-0.4619 -154.25506298
|
||
|
|
-0.4788 -154.25517642
|
||
|
|
-0.5018 -154.25652376
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3413 -154.10885825 0.14795551 4.02607596
|
||
|
|
-0.3866 -154.10129805 0.15353320 4.17785287
|
||
|
|
-0.4244 -154.10118490 0.15369130 4.18215490
|
||
|
|
-0.4610 -154.10672291 0.14826702 4.03455259
|
||
|
|
-0.4884 -154.11526339 0.13979959 3.80414220
|
||
|
|
-0.4914 -154.12123501 0.13394141 3.64473290
|
||
|
|
-0.5160 -154.13085518 0.12566858 3.41961757
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1932
|
||
|
|
* Number of unique beta determinants 1932
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.427101 GB ] [ VIRT MEM : 8.986549 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 61.915562 s ] [ CPU TIME: 3862.425558 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 8560
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1718430593609810E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9550461575 0.000010 0.305E-01 -153.7800181708 0.000018 0.282E-01
|
||
|
|
2 -154.0296220217 0.000007 0.235E-02 -153.8420255681 0.000008 0.306E-02
|
||
|
|
3 -154.0310092859 0.000002 0.155E-03 -153.8433210548 0.000003 0.225E-03
|
||
|
|
4 -154.0311807050 0.000000 0.532E-05 -153.8435354333 0.000001 0.166E-04
|
||
|
|
5 -154.0311885852 0.000000 0.355E-06 -153.8435533592 0.000001 0.202E-05
|
||
|
|
6 -154.0311891237 0.000000 0.165E-07 -153.8435558333 0.000000 0.111E-06
|
||
|
|
7 -154.0311891532 0.000000 0.654E-09 -153.8435560096 0.000000 0.661E-08
|
||
|
|
8 -154.0311891544 0.000000 0.242E-10 -153.8435560197 0.000000 0.360E-09
|
||
|
|
9 -154.0311891544 -0.000000 0.906E-12 -153.8435560202 0.000000 0.231E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.436504 GB ] [ VIRT MEM : 8.994217 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62.221328 s ] [ CPU TIME: 3884.071387 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.433971 GB ] [ VIRT MEM : 8.990383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62.222020 s ] [ CPU TIME: 3884.120928 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0311891544172
|
||
|
|
* S^2 of state 1 -0.3344420510407715E-11
|
||
|
|
* Energy of state 2 -153.8435560202289
|
||
|
|
* S^2 of state 2 0.5304726552095023E-10
|
||
|
|
* Saved determinants 8560
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9911442 1.008935
|
||
|
|
# Total weight 0.9911442 1.034481
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.433971 GB ] [ VIRT MEM : 8.990383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62.552302 s ] [ CPU TIME: 3900.195014 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8558
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.433971 GB ] [ VIRT MEM : 8.990383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62.552605 s ] [ CPU TIME: 3900.217352 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8558
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -154.0311891544172
|
||
|
|
* PT2 Energy denominator -153.8435560202289
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.433136 GB ] [ VIRT MEM : 8.989742 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62.562448 s ] [ CPU TIME: 3900.913265 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8553
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.433136 GB ] [ VIRT MEM : 8.989742 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62.562742 s ] [ CPU TIME: 3900.934950 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8553
|
||
|
|
* Number of comb teeth 95
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8553
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1116848301514983
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2519799454 0.225E-03 0.8282591289 0.0628172762 10.6112
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.559998 GB ] [ VIRT MEM : 9.101673 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.105900 s ] [ CPU TIME: 4714.860921 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8546
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.559998 GB ] [ VIRT MEM : 9.101673 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.106206 s ] [ CPU TIME: 4714.883885 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8546
|
||
|
|
* Number of comb teeth 88
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8546
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1116842754930258
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1014911444 0.306E-03 0.9182592892 0.0777586546 10.5136
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 12105
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9911442 1.008935
|
||
|
|
# Total weight 0.9911442 1.034481
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.566067 GB ] [ VIRT MEM : 9.103127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.239612 s ] [ CPU TIME: 5499.796521 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8558
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.566067 GB ] [ VIRT MEM : 9.103127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.240009 s ] [ CPU TIME: 5499.825948 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8558
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6758257 1.479671
|
||
|
|
# Total weight 0.6758257 1.517137
|
||
|
|
* Correlation ratio 0.6406405144794430
|
||
|
|
|
||
|
|
Summary at N_det = 8560
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.03118915 -153.84355602
|
||
|
|
# Excit. (au) 0.00000000 0.18763313
|
||
|
|
# Excit. (eV) 0.00000000 5.10575964
|
||
|
|
# PT2 -0.22062596 0.00016638 -0.25841596 0.00024602
|
||
|
|
# rPT2 -0.20759646 0.00015655 -0.23974432 0.00022825
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25181512 0.00016638 -154.10197198 0.00024602
|
||
|
|
# E+rPT2 -154.23878562 0.00015655 -154.08330034 0.00022825
|
||
|
|
# Excit. (au) 0.00000000 0.00023529 0.14984314 0.00029700
|
||
|
|
# Excit. (eV) 0.00000000 0.00640262 4.07744114 0.00808179
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8560
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 1831
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -3.344420510407715E-012
|
||
|
|
E = -154.031189154417
|
||
|
|
Variance = 0.827647952473777
|
||
|
|
PT norm = 0.250526670821016
|
||
|
|
PT2 = -0.220625964541416
|
||
|
|
rPT2 = -0.207596460666986
|
||
|
|
E+PT2 = -154.251815118959 +/- 1.663765545334635E-004
|
||
|
|
E+rPT2 = -154.238785615084 +/- 1.565508571527679E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.304726552095023E-011
|
||
|
|
E = -153.843556020229
|
||
|
|
Variance = 0.920102038303375
|
||
|
|
PT norm = 0.279072533580331
|
||
|
|
PT2 = -0.258415957902158
|
||
|
|
rPT2 = -0.239744315991174
|
||
|
|
E+PT2 = -154.101971978131 +/- 2.460241212454812E-004
|
||
|
|
E+rPT2 = -154.083300336220 +/- 2.282478417515531E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.187633134188331 5.10575963745046
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149843140827589 4.07744113903891
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.155485278864148 4.23097159505672
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.920555423784
|
||
|
|
Vee = 149.069069592193
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.981724897133
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.998649829629
|
||
|
|
Vee = 148.391122597631
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.925399431729
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2748 -154.26653903
|
||
|
|
-0.3479 -154.26222736
|
||
|
|
-0.4055 -154.25975610
|
||
|
|
-0.4356 -154.25903747
|
||
|
|
-0.4454 -154.25877140
|
||
|
|
-0.4619 -154.25855809
|
||
|
|
-0.4788 -154.25840008
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2951 -154.11890566 0.14763336 4.01730997
|
||
|
|
-0.3413 -154.11505202 0.14717534 4.00484662
|
||
|
|
-0.3866 -154.10947687 0.15027923 4.08930780
|
||
|
|
-0.4244 -154.10752915 0.15150832 4.12275290
|
||
|
|
-0.4610 -154.10957545 0.14919595 4.05983015
|
||
|
|
-0.4884 -154.11447418 0.14408391 3.92072429
|
||
|
|
-0.4914 -154.11841131 0.13998877 3.80928992
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 4159
|
||
|
|
* Number of unique beta determinants 4159
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.568787 GB ] [ VIRT MEM : 9.103127 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.346382 s ] [ CPU TIME: 5507.339461 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 20661
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3981159627437592E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0311920305 0.000002 0.180E-01 -153.8435528585 0.000008 0.274E-01
|
||
|
|
2 -154.0832220318 0.000002 0.807E-03 -153.9182600750 0.000004 0.191E-02
|
||
|
|
3 -154.0840527236 0.000000 0.118E-03 -153.9197155851 0.000001 0.226E-03
|
||
|
|
4 -154.0841514455 0.000000 0.417E-05 -153.9199224025 0.000000 0.158E-04
|
||
|
|
5 -154.0841578564 0.000000 0.251E-06 -153.9199399214 0.000000 0.162E-05
|
||
|
|
6 -154.0841582873 0.000000 0.118E-07 -153.9199422398 0.000000 0.996E-07
|
||
|
|
7 -154.0841583112 0.000000 0.596E-09 -153.9199424088 0.000000 0.643E-08
|
||
|
|
8 -154.0841583124 0.000000 0.311E-10 -153.9199424202 0.000000 0.380E-09
|
||
|
|
9 -154.0841583125 0.000000 0.178E-11 -153.9199424209 0.000000 0.289E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.594704 GB ] [ VIRT MEM : 9.132050 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.934152 s ] [ CPU TIME: 5548.982991 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.585602 GB ] [ VIRT MEM : 9.118141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.935758 s ] [ CPU TIME: 5549.097526 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0841583124534
|
||
|
|
* S^2 of state 1 0.4289102756772026E-12
|
||
|
|
* Energy of state 2 -153.9199424209102
|
||
|
|
* S^2 of state 2 0.3192635337146425E-10
|
||
|
|
* Saved determinants 20661
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6758257 1.479671
|
||
|
|
# Total weight 0.6758257 1.518197
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.585495 GB ] [ VIRT MEM : 9.114807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.459670 s ] [ CPU TIME: 5573.362954 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20649
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.585495 GB ] [ VIRT MEM : 9.114807 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.460034 s ] [ CPU TIME: 5573.389785 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20649
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -154.0841583124534
|
||
|
|
* PT2 Energy denominator -153.9199424209102
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.589825 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.476180 s ] [ CPU TIME: 5574.548469 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20602
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.589825 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.476519 s ] [ CPU TIME: 5574.573749 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20602
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 21204
|
||
|
|
* Number of fragmented tasks 301
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2447372620552778
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2507862404 0.124E-02 0.6823933103 0.0432698841 7.6216
|
||
|
|
5 -154.2509500465 0.102E-02 0.6829418216 0.0433205622 8.9701
|
||
|
|
6 -154.2511582012 0.818E-03 0.6843785846 0.0433492045 9.9790
|
||
|
|
8 -154.2521038877 0.934E-03 0.6871748513 0.0436353370 11.5021
|
||
|
|
10 -154.2517298902 0.790E-03 0.6847060795 0.0435914905 12.6168
|
||
|
|
13 -154.2521552753 0.664E-03 0.6867567715 0.0436831330 13.6694
|
||
|
|
14 -154.2522212689 0.587E-03 0.6871143407 0.0436994328 14.9732
|
||
|
|
19 -154.2520700138 0.435E-03 0.6865840350 0.0436598984 16.7061
|
||
|
|
22 -154.2519124121 0.372E-03 0.6860500022 0.0436144028 17.7123
|
||
|
|
24 -154.2520977411 0.361E-03 0.6867796068 0.0436620079 18.9827
|
||
|
|
28 -154.2519930540 0.328E-03 0.6862344798 0.0436410032 21.4208
|
||
|
|
32 -154.2518632512 0.318E-03 0.6855348822 0.0436154571 23.1778
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.926487 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 110.403065 s ] [ CPU TIME: 7275.621277 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20620
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.926487 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 110.403394 s ] [ CPU TIME: 7275.645643 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20620
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 21330
|
||
|
|
* Number of fragmented tasks 355
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2447381518781185
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0993522984 0.189E-02 0.7131405251 0.0482520497 7.6505
|
||
|
|
5 -154.0994043286 0.828E-03 0.7132675422 0.0482649634 10.2270
|
||
|
|
7 -154.0999125571 0.607E-03 0.7153492072 0.0483896767 11.6888
|
||
|
|
9 -154.1002830225 0.565E-03 0.7175212870 0.0484477493 14.6298
|
||
|
|
15 -154.0999958769 0.342E-03 0.7165681526 0.0483634951 15.9890
|
||
|
|
19 -154.0999736168 0.296E-03 0.7166446551 0.0483486327 19.4779
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 29219
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6758257 1.479671
|
||
|
|
# Total weight 0.6758257 1.518197
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.926102 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 130.192597 s ] [ CPU TIME: 8680.844025 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20649
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.926102 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 130.192956 s ] [ CPU TIME: 8680.869746 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20649
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5694268 1.756152
|
||
|
|
# Total weight 0.5694268 1.801876
|
||
|
|
* Correlation ratio 0.7247518413579290
|
||
|
|
|
||
|
|
Summary at N_det = 20661
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.08415831 -153.91994242
|
||
|
|
# Excit. (au) 0.00000000 0.16421589
|
||
|
|
# Excit. (eV) 0.00000000 4.46854376
|
||
|
|
# PT2 -0.16767729 0.00029803 -0.18003120 0.00029629
|
||
|
|
# rPT2 -0.16066983 0.00028557 -0.17172836 0.00028263
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25183560 0.00029803 -154.09997362 0.00029629
|
||
|
|
# E+rPT2 -154.24482815 0.00028557 -154.09167079 0.00028263
|
||
|
|
# Excit. (au) 0.00000000 0.00042148 0.15186199 0.00042025
|
||
|
|
# Excit. (eV) 0.00000000 0.01146893 4.13237676 0.01143553
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 20661
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 4224
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.289102756772026E-013
|
||
|
|
E = -154.084158312453
|
||
|
|
Variance = 0.685292677836419
|
||
|
|
PT norm = 0.208839709535822
|
||
|
|
PT2 = -0.167677291164422
|
||
|
|
rPT2 = -0.160669833160074
|
||
|
|
E+PT2 = -154.251835603618 +/- 2.980279888211405E-004
|
||
|
|
E+rPT2 = -154.244828145613 +/- 2.855730010211742E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.192635337146425E-011
|
||
|
|
E = -153.919942420910
|
||
|
|
Variance = 0.716644655110084
|
||
|
|
PT norm = 0.219883225228746
|
||
|
|
PT2 = -0.180031195865457
|
||
|
|
rPT2 = -0.171728364251725
|
||
|
|
E+PT2 = -154.099973616776 +/- 2.962897242646245E-004
|
||
|
|
E+rPT2 = -154.091670785162 +/- 2.826251830854024E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.164215891543222 4.46854375958863
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.151861986842187 4.13237675869984
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.153157360451587 4.16762568378391
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.886238241216
|
||
|
|
Vee = 148.962660927545
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.000847221176
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.037641988832
|
||
|
|
Vee = 148.323838101324
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.955289686558
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2076 -154.26551688
|
||
|
|
-0.2748 -154.26605789
|
||
|
|
-0.3479 -154.26366022
|
||
|
|
-0.4055 -154.26178469
|
||
|
|
-0.4356 -154.26106301
|
||
|
|
-0.4454 -154.26074877
|
||
|
|
-0.4619 -154.26049860
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2397 -154.11280470 0.15271217 4.15551154
|
||
|
|
-0.2951 -154.11492296 0.15113493 4.11259254
|
||
|
|
-0.3413 -154.11427295 0.14938728 4.06503648
|
||
|
|
-0.3866 -154.11169132 0.15009338 4.08425044
|
||
|
|
-0.4244 -154.11026839 0.15079463 4.10333242
|
||
|
|
-0.4610 -154.11106153 0.14968723 4.07319870
|
||
|
|
-0.4884 -154.11387468 0.14662392 3.98984160
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 9256
|
||
|
|
* Number of unique beta determinants 9256
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.929718 GB ] [ VIRT MEM : 9.408218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 130.392842 s ] [ CPU TIME: 8695.091213 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 49881
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.9362058714032173E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0841592713 0.000001 0.111E-01 -153.9199430676 0.000000 0.165E-01
|
||
|
|
2 -154.1199089802 0.000001 0.368E-03 -153.9712696060 0.000002 0.737E-03
|
||
|
|
3 -154.1205694333 0.000001 0.389E-04 -153.9725294818 0.000001 0.108E-03
|
||
|
|
4 -154.1206215618 0.000000 0.511E-05 -153.9726644002 0.000001 0.174E-04
|
||
|
|
5 -154.1206279821 0.000000 0.738E-06 -153.9726896682 0.000000 0.403E-05
|
||
|
|
6 -154.1206288921 0.000000 0.370E-07 -153.9726939743 0.000000 0.223E-06
|
||
|
|
7 -154.1206289709 0.000000 0.262E-08 -153.9726944058 0.000000 0.170E-07
|
||
|
|
8 -154.1206289771 0.000000 0.272E-09 -153.9726944411 0.000000 0.195E-08
|
||
|
|
9 -154.1206289776 0.000000 0.225E-10 -153.9726944449 0.000000 0.288E-09
|
||
|
|
10 -154.1206289777 0.000000 0.192E-11 -153.9726944454 0.000000 0.380E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.986473 GB ] [ VIRT MEM : 9.464474 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 131.753153 s ] [ CPU TIME: 8792.784046 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.961975 GB ] [ VIRT MEM : 9.430775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 131.756798 s ] [ CPU TIME: 8793.046774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1206289776627
|
||
|
|
* S^2 of state 1 0.3446971383234584E-11
|
||
|
|
* Energy of state 2 -153.9726944454329
|
||
|
|
* S^2 of state 2 0.8660333053438814E-10
|
||
|
|
* Saved determinants 49881
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5694268 1.756152
|
||
|
|
# Total weight 0.5694268 1.815201
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.945431 GB ] [ VIRT MEM : 9.410641 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132.733296 s ] [ CPU TIME: 8831.607095 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 49791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.945431 GB ] [ VIRT MEM : 9.410641 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132.733740 s ] [ CPU TIME: 8831.639418 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 49791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -154.1206289776627
|
||
|
|
* PT2 Energy denominator -153.9726944454329
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.953659 GB ] [ VIRT MEM : 9.419434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132.766609 s ] [ CPU TIME: 8833.966308 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 49645
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.953659 GB ] [ VIRT MEM : 9.419434 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 132.767018 s ] [ CPU TIME: 8833.995673 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 49645
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 54387
|
||
|
|
* Number of fragmented tasks 3743
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5659040031954646
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2536887923 0.799E-03 0.5844195067 0.0321376021 11.0021
|
||
|
|
5 -154.2527219298 0.107E-02 0.5774163474 0.0320345636 14.5948
|
||
|
|
8 -154.2529635610 0.678E-03 0.5776450294 0.0321211064 15.9608
|
||
|
|
9 -154.2528443700 0.601E-03 0.5770110020 0.0321007417 18.6184
|
||
|
|
12 -154.2529114573 0.469E-03 0.5774607306 0.0321107861 20.3828
|
||
|
|
14 -154.2529641183 0.427E-03 0.5778749416 0.0321143916 21.6744
|
||
|
|
17 -154.2529517835 0.381E-03 0.5778830189 0.0321123034 23.0358
|
||
|
|
18 -154.2529943619 0.378E-03 0.5780229180 0.0321257572 24.4829
|
||
|
|
20 -154.2529124709 0.350E-03 0.5774302546 0.0321184000 27.8196
|
||
|
|
27 -154.2531353120 0.292E-03 0.5786525602 0.0321585723 29.7699
|
||
|
|
29 -154.2531751304 0.252E-03 0.5789363853 0.0321664161 31.4598
|
||
|
|
31 -154.2531353664 0.243E-03 0.5788548030 0.0321543261 32.7180
|
||
|
|
32 -154.2531880913 0.239E-03 0.5792020944 0.0321611392 34.4472
|
||
|
|
33 -154.2531748062 0.227E-03 0.5791711147 0.0321576715 37.2195
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.572788 GB ] [ VIRT MEM : 9.929943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 170.216760 s ] [ CPU TIME: 11501.661102 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 49715
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.572788 GB ] [ VIRT MEM : 9.929943 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 170.217192 s ] [ CPU TIME: 11501.692284 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 49715
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 55445
|
||
|
|
* Number of fragmented tasks 4554
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5659074636176229
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1007121802 0.619E-03 0.5547430073 0.0314595919 11.2917
|
||
|
|
5 -154.1009838422 0.470E-03 0.5571396583 0.0314729991 14.6822
|
||
|
|
6 -154.1010192169 0.317E-03 0.5580398731 0.0314406931 17.6472
|
||
|
|
9 -154.1008268513 0.638E-03 0.5565946934 0.0314241147 19.5799
|
||
|
|
12 -154.1004941976 0.610E-03 0.5554377618 0.0313340316 22.9743
|
||
|
|
15 -154.1009576699 0.608E-03 0.5580541794 0.0314169031 26.8042
|
||
|
|
18 -154.1009654253 0.528E-03 0.5586320059 0.0313986471 27.8412
|
||
|
|
20 -154.1011876496 0.515E-03 0.5594681670 0.0314588942 30.8907
|
||
|
|
27 -154.1011012961 0.448E-03 0.5590810353 0.0314411145 34.1215
|
||
|
|
28 -154.1011321152 0.433E-03 0.5592992378 0.0314439297 35.5942
|
||
|
|
30 -154.1011511261 0.373E-03 0.5595262401 0.0314429305 39.6161
|
||
|
|
38 -154.1014693764 0.334E-03 0.5607707535 0.0315210390 40.6434
|
||
|
|
40 -154.1014267900 0.321E-03 0.5607296800 0.0315062884 42.6117
|
||
|
|
41 -154.1014317437 0.313E-03 0.5607921744 0.0315057154 44.7721
|
||
|
|
45 -154.1014423604 0.279E-03 0.5607505008 0.0315131252 48.3265
|
||
|
|
55 -154.1015642226 0.244E-03 0.5611566620 0.0315463778 49.7643
|
||
|
|
60 -154.1015119837 0.225E-03 0.5609287807 0.0315350892 50.9559
|
||
|
|
63 -154.1014539761 0.216E-03 0.5607234987 0.0315207576 51.9921
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 70542
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5694268 1.756152
|
||
|
|
# Total weight 0.5694268 1.815201
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.704597 GB ] [ VIRT MEM : 10.064354 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 223.227969 s ] [ CPU TIME: 15279.652435 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 49791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.704597 GB ] [ VIRT MEM : 10.064354 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 223.228366 s ] [ CPU TIME: 15279.682007 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 49791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6949142 1.439026
|
||
|
|
# Total weight 0.6949142 1.487412
|
||
|
|
* Correlation ratio 0.7816448084563100
|
||
|
|
|
||
|
|
Summary at N_det = 49881
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.12062898 -153.97269445
|
||
|
|
# Excit. (au) 0.00000000 0.14793453
|
||
|
|
# Excit. (eV) 0.00000000 4.02550523
|
||
|
|
# PT2 -0.13249776 0.00021878 -0.12872292 0.00020811
|
||
|
|
# rPT2 -0.12837075 0.00021196 -0.12479065 0.00020176
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25312674 0.00021878 -154.10141736 0.00020811
|
||
|
|
# E+rPT2 -154.24899973 0.00021196 -154.09748509 0.00020176
|
||
|
|
# Excit. (au) 0.00000000 0.00030940 0.15170938 0.00030195
|
||
|
|
# Excit. (eV) 0.00000000 0.00841920 4.12822402 0.00821657
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 49881
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 9290
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.446971383234584E-012
|
||
|
|
E = -154.120628977663
|
||
|
|
Variance = 0.578913013770785
|
||
|
|
PT norm = 0.179301896247957
|
||
|
|
PT2 = -0.132497760630445
|
||
|
|
rPT2 = -0.128370747641726
|
||
|
|
E+PT2 = -154.253126738293 +/- 2.187785875723574E-004
|
||
|
|
E+rPT2 = -154.248999725304 +/- 2.119641171370194E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 8.660333053438814E-011
|
||
|
|
E = -153.972694445433
|
||
|
|
Variance = 0.560579280696729
|
||
|
|
PT norm = 0.177513139581363
|
||
|
|
PT2 = -0.128722916312522
|
||
|
|
rPT2 = -0.124790648819223
|
||
|
|
E+PT2 = -154.101417361745 +/- 2.081145372946134E-004
|
||
|
|
E+rPT2 = -154.097485094252 +/- 2.017569899881202E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.147934532229783 4.02550523345099
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.151709376547706 4.12822401944519
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.151514631052294 4.12292472252541
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.861639225354
|
||
|
|
Vee = 148.887472809193
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.014965658458
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.995486395884
|
||
|
|
Vee = 148.211817778888
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.972402391522
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1607 -154.26557941
|
||
|
|
-0.2076 -154.26554544
|
||
|
|
-0.2748 -154.26588131
|
||
|
|
-0.3479 -154.26428119
|
||
|
|
-0.4055 -154.26282502
|
||
|
|
-0.4356 -154.26218665
|
||
|
|
-0.4454 -154.26188721
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1717 -154.11294327 0.15263615 4.15344270
|
||
|
|
-0.2397 -154.11287201 0.15267343 4.15445738
|
||
|
|
-0.2951 -154.11401828 0.15186303 4.13240508
|
||
|
|
-0.3413 -154.11381767 0.15046352 4.09432255
|
||
|
|
-0.3866 -154.11232791 0.15049710 4.09523639
|
||
|
|
-0.4244 -154.11135141 0.15083524 4.10443759
|
||
|
|
-0.4610 -154.11174777 0.15013945 4.08550401
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 20676
|
||
|
|
* Number of unique alpha determinants 20676
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.734226 GB ] [ VIRT MEM : 10.085426 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 223.918752 s ] [ CPU TIME: 15329.072157 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 120408
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2208901830017567
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1206146108 0.000006 0.789E-02 -153.9725601272 0.000015 0.769E-02
|
||
|
|
2 -154.1477139446 0.000001 0.326E-03 -153.9981262363 0.000002 0.744E-03
|
||
|
|
3 -154.1483672595 0.000001 0.319E-04 -153.9989906464 0.000001 0.187E-03
|
||
|
|
4 -154.1484300164 0.000000 0.683E-05 -153.9992193898 0.000001 0.418E-04
|
||
|
|
5 -154.1484404985 0.000000 0.919E-06 -153.9993009541 0.000001 0.624E-05
|
||
|
|
6 -154.1484418629 0.000000 0.693E-07 -153.9993116669 0.000000 0.646E-06
|
||
|
|
7 -154.1484419981 0.000000 0.613E-08 -153.9993128681 0.000000 0.733E-07
|
||
|
|
8 -154.1484420120 0.000000 0.767E-09 -153.9993130150 0.000000 0.900E-08
|
||
|
|
9 -154.1484420136 0.000000 0.916E-10 -153.9993130345 0.000000 0.118E-08
|
||
|
|
10 -154.1484420138 0.000000 0.947E-11 -153.9993130372 0.000000 0.195E-09
|
||
|
|
11 -154.1484420138 -0.000000 0.868E-12 -153.9993130376 0.000000 0.221E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.915581 GB ] [ VIRT MEM : 10.288155 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 230.713717 s ] [ CPU TIME: 15814.149506 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.851120 GB ] [ VIRT MEM : 10.206604 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 230.722161 s ] [ CPU TIME: 15814.757530 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1484420138003
|
||
|
|
* S^2 of state 1 -0.1567686188588048E-12
|
||
|
|
* Energy of state 2 -153.9993130375926
|
||
|
|
* S^2 of state 2 0.7313259460131954E-11
|
||
|
|
* Saved determinants 120408
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6949142 1.439026
|
||
|
|
# Total weight 0.6949142 1.502574
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.804905 GB ] [ VIRT MEM : 10.152401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 232.773910 s ] [ CPU TIME: 15874.072699 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 120005
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.804905 GB ] [ VIRT MEM : 10.152401 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 232.774477 s ] [ CPU TIME: 15874.114301 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 120005
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 13
|
||
|
|
* PT2 Energy denominator -154.1484420138003
|
||
|
|
* PT2 Energy denominator -153.9993130375926
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.820080 GB ] [ VIRT MEM : 10.164223 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 232.855083 s ] [ CPU TIME: 15879.901069 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 119322
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.820080 GB ] [ VIRT MEM : 10.164223 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 232.855630 s ] [ CPU TIME: 15879.941142 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 119322
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
* Number of tasks 131992
|
||
|
|
* Number of fragmented tasks 4742
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.341152351126075
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2540287077 0.152E-02 0.4889413774 0.0241139696 18.8949
|
||
|
|
5 -154.2536984496 0.786E-03 0.4868974186 0.0240408042 23.4377
|
||
|
|
6 -154.2537834646 0.663E-03 0.4883844960 0.0240148217 24.8998
|
||
|
|
7 -154.2543446498 0.787E-03 0.4915298094 0.0241158414 26.7583
|
||
|
|
9 -154.2546595165 0.618E-03 0.4920149354 0.0242308363 31.7213
|
||
|
|
13 -154.2545245630 0.480E-03 0.4912054378 0.0242125995 35.6630
|
||
|
|
17 -154.2539976734 0.495E-03 0.4884982012 0.0241080984 36.9037
|
||
|
|
18 -154.2542722354 0.545E-03 0.4894823051 0.0241799793 40.8558
|
||
|
|
23 -154.2547216823 0.465E-03 0.4916592362 0.0242753911 43.3118
|
||
|
|
24 -154.2547532840 0.446E-03 0.4920656491 0.0242721364 44.7733
|
||
|
|
27 -154.2547726699 0.390E-03 0.4922126174 0.0242750090 52.2808
|
||
|
|
32 -154.2547489065 0.330E-03 0.4923213420 0.0242600848 53.5917
|
||
|
|
36 -154.2545583808 0.314E-03 0.4913930220 0.0242222041 56.3755
|
||
|
|
38 -154.2544830578 0.294E-03 0.4911234292 0.0242032416 57.6688
|
||
|
|
41 -154.2544608653 0.280E-03 0.4912004660 0.0241902329 58.8538
|
||
|
|
42 -154.2544812314 0.271E-03 0.4911839260 0.0241985262 61.1660
|
||
|
|
45 -154.2543853437 0.256E-03 0.4908297002 0.0241736689 62.4848
|
||
|
|
47 -154.2543158170 0.254E-03 0.4903907909 0.0241629083 63.9518
|
||
|
|
48 -154.2542882096 0.250E-03 0.4902749167 0.0241561910 65.2515
|
||
|
|
55 -154.2541555220 0.223E-03 0.4896962469 0.0241239475 67.8999
|
||
|
|
58 -154.2542340831 0.217E-03 0.4901294431 0.0241385195 71.4437
|
||
|
|
68 -154.2541369627 0.193E-03 0.4896273550 0.0241199775 74.0457
|
||
|
|
72 -154.2541688242 0.185E-03 0.4897365077 0.0241288794 77.0688
|
||
|
|
76 -154.2542775251 0.181E-03 0.4904633656 0.0241432677 79.3108
|
||
|
|
78 -154.2542654874 0.178E-03 0.4903036222 0.0241443827 80.4543
|
||
|
|
85 -154.2541892627 0.166E-03 0.4899680182 0.0241263382 82.0219
|
||
|
|
86 -154.2541739152 0.165E-03 0.4898630150 0.0241240841 83.4516
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.491257 GB ] [ VIRT MEM : 10.567028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 316.824876 s ] [ CPU TIME: 21862.301973 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 119709
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.491257 GB ] [ VIRT MEM : 10.567028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 316.825451 s ] [ CPU TIME: 21862.344323 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 119709
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 12
|
||
|
|
* Number of tasks 135138
|
||
|
|
* Number of fragmented tasks 5829
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.341171482317150
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1040723233 0.152E-02 0.4852663496 0.0240112537 22.1963
|
||
|
|
4 -154.1036751630 0.109E-02 0.4832071410 0.0239410610 23.4890
|
||
|
|
5 -154.1026474445 0.139E-02 0.4775271785 0.0237550100 28.6879
|
||
|
|
7 -154.1034035817 0.104E-02 0.4802903123 0.0239550557 33.0857
|
||
|
|
9 -154.1027335121 0.918E-03 0.4761286212 0.0238509265 37.1555
|
||
|
|
12 -154.1030093742 0.685E-03 0.4775682701 0.0239092702 38.6735
|
||
|
|
14 -154.1029839260 0.741E-03 0.4777766821 0.0238880439 40.5619
|
||
|
|
17 -154.1031459602 0.575E-03 0.4782424251 0.0239322275 41.8665
|
||
|
|
19 -154.1030471154 0.526E-03 0.4780030774 0.0239029038 44.5967
|
||
|
|
20 -154.1028925411 0.530E-03 0.4770152419 0.0238802113 46.1633
|
||
|
|
22 -154.1028092665 0.484E-03 0.4768829811 0.0238530848 48.4315
|
||
|
|
24 -154.1028923239 0.467E-03 0.4774522457 0.0238639769 51.2416
|
||
|
|
27 -154.1031124483 0.444E-03 0.4787117649 0.0239019856 55.7735
|
||
|
|
28 -154.1032703145 0.456E-03 0.4796736209 0.0239272538 60.1732
|
||
|
|
33 -154.1032260243 0.357E-03 0.4793154869 0.0239260829 61.9901
|
||
|
|
35 -154.1032426323 0.326E-03 0.4793071598 0.0239339070 64.2667
|
||
|
|
37 -154.1032281678 0.304E-03 0.4793399209 0.0239260861 66.0306
|
||
|
|
39 -154.1032953127 0.290E-03 0.4795722052 0.0239435761 67.9215
|
||
|
|
41 -154.1033130881 0.273E-03 0.4794613926 0.0239554140 69.1705
|
||
|
|
42 -154.1033828434 0.275E-03 0.4797741318 0.0239719527 73.4069
|
||
|
|
48 -154.1033560070 0.240E-03 0.4795793763 0.0239683813 78.5225
|
||
|
|
54 -154.1033292374 0.211E-03 0.4792404608 0.0239702764 81.0035
|
||
|
|
56 -154.1033132883 0.204E-03 0.4791782329 0.0239665730 82.4706
|
||
|
|
61 -154.1033595656 0.188E-03 0.4793853704 0.0239777492 83.9337
|
||
|
|
63 -154.1033575532 0.184E-03 0.4794405985 0.0239754127 85.0310
|
||
|
|
67 -154.1033280417 0.168E-03 0.4792436066 0.0239715323 87.9507
|
||
|
|
71 -154.1033718317 0.171E-03 0.4795084977 0.0239786571 89.2898
|
||
|
|
74 -154.1033491996 0.165E-03 0.4794287537 0.0239734088 92.1552
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 170282
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6949142 1.439026
|
||
|
|
# Total weight 0.6949142 1.502574
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.755127 GB ] [ VIRT MEM : 10.829422 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 410.213075 s ] [ CPU TIME: 28521.868370 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 120005
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.755127 GB ] [ VIRT MEM : 10.829422 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 410.213618 s ] [ CPU TIME: 28521.908868 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 120005
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 13
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9563595 1.045632
|
||
|
|
# Total weight 0.9563595 1.091807
|
||
|
|
* Correlation ratio 0.8251800697829031
|
||
|
|
|
||
|
|
Summary at N_det = 120408
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.14844201 -153.99931304
|
||
|
|
# Excit. (au) 0.00000000 0.14912898
|
||
|
|
# Excit. (eV) 0.00000000 4.05800772
|
||
|
|
# PT2 -0.10573728 0.00016275 -0.10404947 0.00015935
|
||
|
|
# rPT2 -0.10324647 0.00015892 -0.10161332 0.00015562
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25417930 0.00016275 -154.10336250 0.00015935
|
||
|
|
# E+rPT2 -154.25168848 0.00015892 -154.10092636 0.00015562
|
||
|
|
# Excit. (au) 0.00000000 0.00023016 0.15081679 0.00022777
|
||
|
|
# Excit. (eV) 0.00000000 0.00626303 4.10393558 0.00619790
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 120408
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 19400
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.567686188588048E-013
|
||
|
|
E = -154.148442013800
|
||
|
|
Variance = 0.489895036319746
|
||
|
|
PT norm = 0.155322032737222
|
||
|
|
PT2 = -0.105737284018892
|
||
|
|
rPT2 = -0.103246469765187
|
||
|
|
E+PT2 = -154.254179297819 +/- 1.627492204262031E-004
|
||
|
|
E+rPT2 = -154.251688483565 +/- 1.589153969856032E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 7.313259460131954E-012
|
||
|
|
E = -153.999313037593
|
||
|
|
Variance = 0.479533226523422
|
||
|
|
PT norm = 0.154837436681303
|
||
|
|
PT2 = -0.104049467041398
|
||
|
|
rPT2 = -0.101613324989012
|
||
|
|
E+PT2 = -154.103362504634 +/- 1.593459235145224E-004
|
||
|
|
E+rPT2 = -154.100926362582 +/- 1.556151085840093E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.149128976207635 4.05800772229814
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150816793185129 4.10393557953067
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150762120983813 4.10244787257541
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.826775812760
|
||
|
|
Vee = 148.814184202074
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.025577816845
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.998839558342
|
||
|
|
Vee = 148.161203836941
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.999750903768
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1284 -154.26273775
|
||
|
|
-0.1607 -154.26418659
|
||
|
|
-0.2076 -154.26477853
|
||
|
|
-0.2748 -154.26530255
|
||
|
|
-0.3479 -154.26427246
|
||
|
|
-0.4055 -154.26316656
|
||
|
|
-0.4356 -154.26264022
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1248 -154.11601347 0.14672428 3.99257260
|
||
|
|
-0.1717 -154.11405543 0.15013116 4.08527843
|
||
|
|
-0.2397 -154.11350859 0.15126994 4.11626644
|
||
|
|
-0.2951 -154.11415983 0.15114272 4.11280453
|
||
|
|
-0.3413 -154.11399389 0.15027857 4.08928979
|
||
|
|
-0.3866 -154.11289947 0.15026709 4.08897736
|
||
|
|
-0.4244 -154.11212918 0.15051104 4.09561571
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 45193
|
||
|
|
* Number of unique alpha determinants 45193
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.797062 GB ] [ VIRT MEM : 10.872356 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 412.433001 s ] [ CPU TIME: 28680.886457 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 290504
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5188990905880928
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1483891655 0.000032 0.499E-02 -153.9991987731 0.000069 0.435E-02
|
||
|
|
2 -154.1661595118 0.000002 0.286E-03 -154.0139210398 0.000004 0.590E-03
|
||
|
|
3 -154.1666882668 0.000001 0.543E-04 -154.0144596718 0.000001 0.128E-03
|
||
|
|
4 -154.1667574544 0.000000 0.824E-05 -154.0146314977 0.000001 0.331E-04
|
||
|
|
5 -154.1667708371 0.000000 0.658E-06 -154.0146979003 0.000000 0.764E-05
|
||
|
|
6 -154.1667723419 0.000000 0.732E-07 -154.0147121659 0.000000 0.116E-05
|
||
|
|
7 -154.1667725095 0.000000 0.103E-07 -154.0147143738 0.000000 0.168E-06
|
||
|
|
8 -154.1667725330 0.000000 0.145E-08 -154.0147146986 0.000000 0.225E-07
|
||
|
|
9 -154.1667725365 0.000000 0.208E-09 -154.0147147519 0.000000 0.477E-08
|
||
|
|
10 -154.1667725371 0.000000 0.279E-10 -154.0147147621 0.000000 0.807E-09
|
||
|
|
11 -154.1667725371 0.000000 0.327E-11 -154.0147147638 0.000000 0.123E-09
|
||
|
|
12 -154.1667725371 0.000000 0.410E-12 -154.0147147641 0.000000 0.172E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.188610 GB ] [ VIRT MEM : 11.288090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 433.818917 s ] [ CPU TIME: 30163.109972 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.890152 GB ] [ VIRT MEM : 10.963371 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 433.891437 s ] [ CPU TIME: 30168.320084 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1667725371291
|
||
|
|
* S^2 of state 1 0.1552958851920765E-11
|
||
|
|
* Energy of state 2 -154.0147147640978
|
||
|
|
* S^2 of state 2 0.1434328312176147E-10
|
||
|
|
* Saved determinants 290504
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9563595 1.045632
|
||
|
|
# Total weight 0.9563595 1.102763
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.842804 GB ] [ VIRT MEM : 10.910614 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 438.530778 s ] [ CPU TIME: 30257.383169 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 289270
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.842804 GB ] [ VIRT MEM : 10.910614 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 438.531726 s ] [ CPU TIME: 30257.451847 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 289270
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 29
|
||
|
|
* PT2 Energy denominator -154.1667725371291
|
||
|
|
* PT2 Energy denominator -154.0147147640978
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.946579 GB ] [ VIRT MEM : 11.017269 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 438.744031 s ] [ CPU TIME: 30272.698695 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 286819
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.946579 GB ] [ VIRT MEM : 11.017269 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 438.744973 s ] [ CPU TIME: 30272.767102 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 286819
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 29
|
||
|
|
* Number of tasks 317847
|
||
|
|
* Number of fragmented tasks 5543
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.210862569995224
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2575847607 0.163E-02 0.4415315974 0.0196670048 42.5506
|
||
|
|
6 -154.2565827684 0.109E-02 0.4362834435 0.0194751062 45.1686
|
||
|
|
7 -154.2566771613 0.946E-03 0.4364545381 0.0195110726 46.4803
|
||
|
|
8 -154.2565668681 0.822E-03 0.4356845188 0.0194938059 56.5119
|
||
|
|
9 -154.2565216890 0.678E-03 0.4355043824 0.0194867055 63.6015
|
||
|
|
13 -154.2562735402 0.450E-03 0.4339497079 0.0194471417 64.8443
|
||
|
|
15 -154.2558697820 0.471E-03 0.4318702283 0.0193643520 70.8285
|
||
|
|
20 -154.2556909594 0.372E-03 0.4315753566 0.0193039913 73.1786
|
||
|
|
22 -154.2556638372 0.338E-03 0.4317967077 0.0192826736 74.4794
|
||
|
|
23 -154.2555874919 0.341E-03 0.4314703229 0.0192641720 83.4548
|
||
|
|
29 -154.2555950129 0.313E-03 0.4311454863 0.0192805090 94.5854
|
||
|
|
33 -154.2556246057 0.286E-03 0.4312203980 0.0192903705 98.6554
|
||
|
|
36 -154.2554925571 0.267E-03 0.4305303070 0.0192624915 108.0585
|
||
|
|
49 -154.2554901940 0.245E-03 0.4302145610 0.0192718173 111.6957
|
||
|
|
50 -154.2554792274 0.240E-03 0.4301244065 0.0192702088 114.1923
|
||
|
|
52 -154.2555365839 0.225E-03 0.4304086394 0.0192817593 121.3183
|
||
|
|
67 -154.2554852103 0.203E-03 0.4300894225 0.0192753212 126.4024
|
||
|
|
68 -154.2555243933 0.204E-03 0.4302955308 0.0192828983 129.0664
|
||
|
|
76 -154.2554513197 0.195E-03 0.4299323255 0.0192681675 136.4624
|
||
|
|
85 -154.2554217226 0.173E-03 0.4297520786 0.0192635867 139.4703
|
||
|
|
86 -154.2554264624 0.168E-03 0.4297906690 0.0192639354 140.4753
|
||
|
|
89 -154.2553839944 0.167E-03 0.4296124709 0.0192539567 145.5683
|
||
|
|
93 -154.2553987821 0.168E-03 0.4295991103 0.0192603769 147.2970
|
||
|
|
97 -154.2553458591 0.166E-03 0.4292976023 0.0192508171 154.9730
|
||
|
|
110 -154.2553651631 0.152E-03 0.4294252805 0.0192527082 169.8129
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.494396 GB ] [ VIRT MEM : 12.044468 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 609.722254 s ] [ CPU TIME: 42466.782104 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 288049
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.494396 GB ] [ VIRT MEM : 12.044468 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 609.723230 s ] [ CPU TIME: 42466.852915 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 288049
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 29
|
||
|
|
* Number of tasks 325529
|
||
|
|
* Number of fragmented tasks 6772
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.210923374556005
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1068397744 0.181E-02 0.4434029527 0.0202539311 44.2174
|
||
|
|
5 -154.1064324861 0.943E-03 0.4414500908 0.0201474703 45.3874
|
||
|
|
6 -154.1068565524 0.881E-03 0.4432004619 0.0202508235 53.7836
|
||
|
|
8 -154.1067307318 0.695E-03 0.4420759043 0.0202407188 59.7942
|
||
|
|
9 -154.1063814730 0.774E-03 0.4405142871 0.0201597661 61.3218
|
||
|
|
11 -154.1064900634 0.635E-03 0.4411846403 0.0201718934 65.7762
|
||
|
|
14 -154.1065904245 0.537E-03 0.4416001647 0.0201999922 70.6172
|
||
|
|
17 -154.1062619870 0.498E-03 0.4400211192 0.0201305558 73.2683
|
||
|
|
18 -154.1060154977 0.532E-03 0.4386508290 0.0200849994 76.7976
|
||
|
|
19 -154.1058228573 0.539E-03 0.4377546473 0.0200422161 80.7784
|
||
|
|
20 -154.1056032448 0.577E-03 0.4367128113 0.0199924495 83.8243
|
||
|
|
24 -154.1055592896 0.474E-03 0.4362630453 0.0199954947 84.8573
|
||
|
|
25 -154.1054444069 0.469E-03 0.4355412062 0.0199775820 92.5673
|
||
|
|
27 -154.1055013710 0.470E-03 0.4359133472 0.0199850370 98.3860
|
||
|
|
30 -154.1054542259 0.439E-03 0.4358541906 0.0199675565 102.4438
|
||
|
|
32 -154.1055130968 0.406E-03 0.4361925407 0.0199794609 106.9472
|
||
|
|
35 -154.1053442469 0.410E-03 0.4354265784 0.0199423578 109.7152
|
||
|
|
37 -154.1053511969 0.387E-03 0.4355757889 0.0199376123 113.1065
|
||
|
|
39 -154.1053568923 0.368E-03 0.4355265271 0.0199423282 115.7940
|
||
|
|
42 -154.1053512728 0.348E-03 0.4357633146 0.0199293274 118.4364
|
||
|
|
43 -154.1053254142 0.341E-03 0.4356432775 0.0199233752 128.4774
|
||
|
|
50 -154.1052727949 0.307E-03 0.4354117692 0.0199102329 133.7765
|
||
|
|
53 -154.1052738066 0.271E-03 0.4356017529 0.0199020154 136.8044
|
||
|
|
58 -154.1051283543 0.255E-03 0.4346191502 0.0198815392 138.8174
|
||
|
|
61 -154.1051296751 0.259E-03 0.4346577975 0.0198807107 141.7744
|
||
|
|
69 -154.1050995970 0.235E-03 0.4343239353 0.0198825527 145.3504
|
||
|
|
70 -154.1051156751 0.232E-03 0.4344189123 0.0198849378 151.5644
|
||
|
|
78 -154.1050518557 0.236E-03 0.4340148578 0.0198754106 154.8274
|
||
|
|
80 -154.1050425812 0.232E-03 0.4340303676 0.0198715389 156.8863
|
||
|
|
84 -154.1050797929 0.227E-03 0.4341769569 0.0198808262 162.6733
|
||
|
|
89 -154.1050827475 0.221E-03 0.4340690937 0.0198861341 166.7133
|
||
|
|
91 -154.1050574289 0.217E-03 0.4339583011 0.0198802974 168.0712
|
||
|
|
95 -154.1051144427 0.210E-03 0.4341867523 0.0198944715 169.5272
|
||
|
|
101 -154.1051408712 0.201E-03 0.4342610857 0.0199024345 170.5312
|
||
|
|
104 -154.1051061443 0.198E-03 0.4340886504 0.0198952781 173.3972
|
||
|
|
105 -154.1050868698 0.198E-03 0.4339984980 0.0198910360 177.9665
|
||
|
|
110 -154.1051124358 0.191E-03 0.4340663513 0.0198981193 179.9102
|
||
|
|
114 -154.1051067724 0.183E-03 0.4340115468 0.0198977793 186.8022
|
||
|
|
125 -154.1050532156 0.173E-03 0.4337946426 0.0198852633 190.3092
|
||
|
|
126 -154.1050308747 0.173E-03 0.4336937614 0.0198803059 191.3492
|
||
|
|
131 -154.1050037416 0.168E-03 0.4335462509 0.0198753513 194.6903
|
||
|
|
135 -154.1050145891 0.165E-03 0.4336095299 0.0198772743 196.8222
|
||
|
|
139 -154.1050297679 0.162E-03 0.4337105485 0.0198793233 201.9115
|
||
|
|
147 -154.1050182230 0.161E-03 0.4337566860 0.0198719664 205.5499
|
||
|
|
153 -154.1049810480 0.159E-03 0.4335778613 0.0198640481 210.3126
|
||
|
|
156 -154.1050049152 0.157E-03 0.4336613689 0.0198704057 214.1390
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 410834
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9563595 1.045632
|
||
|
|
# Total weight 0.9563595 1.102763
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.457623 GB ] [ VIRT MEM : 11.899948 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 825.859260 s ] [ CPU TIME: 57900.860263 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 289270
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.457623 GB ] [ VIRT MEM : 11.899948 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 825.860317 s ] [ CPU TIME: 57900.935924 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 289270
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 29
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.053233 0.9494574
|
||
|
|
# Total weight 1.053233 1.001334
|
||
|
|
* Correlation ratio 0.8533281192097191
|
||
|
|
|
||
|
|
Summary at N_det = 290504
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.16677254 -154.01471476
|
||
|
|
# Excit. (au) 0.00000000 0.15205777
|
||
|
|
# Excit. (eV) 0.00000000 4.13770437
|
||
|
|
# PT2 -0.08858939 0.00014263 -0.09027929 0.00015290
|
||
|
|
# rPT2 -0.08691592 0.00013993 -0.08852072 0.00014992
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25536193 0.00014263 -154.10499406 0.00015290
|
||
|
|
# E+rPT2 -154.25368846 0.00013993 -154.10323548 0.00014992
|
||
|
|
# Excit. (au) 0.00000000 0.00020170 0.15036787 0.00020910
|
||
|
|
# Excit. (eV) 0.00000000 0.00548862 4.09171980 0.00568978
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 290504
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 38119
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.552958851920765E-012
|
||
|
|
E = -154.166772537129
|
||
|
|
Variance = 0.429385141950484
|
||
|
|
PT norm = 0.138758398141369
|
||
|
|
PT2 = -8.858939320593448E-002
|
||
|
|
rPT2 = -8.691592331369696E-002
|
||
|
|
E+PT2 = -154.255361930335 +/- 1.426255048643430E-004
|
||
|
|
E+rPT2 = -154.253688460443 +/- 1.399312829082131E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.434328312176147E-011
|
||
|
|
E = -154.014714764098
|
||
|
|
Variance = 0.433640013280523
|
||
|
|
PT norm = 0.140947755827539
|
||
|
|
PT2 = -9.027929459257224E-002
|
||
|
|
rPT2 = -8.852071811712173E-002
|
||
|
|
E+PT2 = -154.104994058690 +/- 1.529015507458866E-004
|
||
|
|
E+rPT2 = -154.103235482215 +/- 1.499231372412718E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.152057773031345 4.13770437434991
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150367871644707 4.09171979743341
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150452978227946 4.09403566642672
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.789168756379
|
||
|
|
Vee = 148.750306625407
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.033517813802
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.024149965514
|
||
|
|
Vee = 148.141628120638
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.029235300737
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1032 -154.26433292
|
||
|
|
-0.1284 -154.26341352
|
||
|
|
-0.1607 -154.26407236
|
||
|
|
-0.2076 -154.26454093
|
||
|
|
-0.2748 -154.26501971
|
||
|
|
-0.3479 -154.26427373
|
||
|
|
-0.4055 -154.26338459
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1016 -154.11884772 0.14548520 3.95885540
|
||
|
|
-0.1248 -154.11707009 0.14634343 3.98220903
|
||
|
|
-0.1717 -154.11500889 0.14906347 4.05622522
|
||
|
|
-0.2397 -154.11419208 0.15034885 4.09120206
|
||
|
|
-0.2951 -154.11455420 0.15046550 4.09437653
|
||
|
|
-0.3413 -154.11436546 0.14990827 4.07921349
|
||
|
|
-0.3866 -154.11345581 0.14992878 4.07977147
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 95534
|
||
|
|
* Number of unique alpha determinants 95534
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.605011 GB ] [ VIRT MEM : 11.045170 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 832.661773 s ] [ CPU TIME: 58384.274108 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 700413
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.211236905306578
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1664947223 0.000099 0.303E-02 -154.0143135050 0.000171 0.285E-02
|
||
|
|
2 -154.1773865273 0.000006 0.237E-03 -154.0242099879 0.000008 0.329E-03
|
||
|
|
3 -154.1777147913 0.000001 0.522E-04 -154.0245027843 0.000002 0.574E-04
|
||
|
|
4 -154.1777774508 0.000000 0.425E-05 -154.0245806144 0.000001 0.919E-05
|
||
|
|
5 -154.1777872234 0.000000 0.412E-06 -154.0246008038 0.000001 0.284E-05
|
||
|
|
6 -154.1777882843 0.000000 0.553E-07 -154.0246060953 0.000001 0.697E-06
|
||
|
|
7 -154.1777884188 0.000000 0.919E-08 -154.0246073848 0.000000 0.119E-06
|
||
|
|
8 -154.1777884393 0.000000 0.142E-08 -154.0246076530 0.000000 0.248E-07
|
||
|
|
9 -154.1777884429 0.000000 0.268E-09 -154.0246077097 0.000000 0.552E-08
|
||
|
|
10 -154.1777884435 0.000000 0.434E-10 -154.0246077212 0.000000 0.116E-08
|
||
|
|
11 -154.1777884436 0.000000 0.709E-11 -154.0246077236 0.000000 0.238E-09
|
||
|
|
12 -154.1777884436 0.000000 0.104E-11 -154.0246077240 0.000000 0.458E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.372803 GB ] [ VIRT MEM : 11.875713 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 905.956161 s ] [ CPU TIME: 63378.120697 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.652676 GB ] [ VIRT MEM : 11.092010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 906.052988 s ] [ CPU TIME: 63383.554381 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1777884436161
|
||
|
|
* S^2 of state 1 0.1724600184033393E-11
|
||
|
|
* Energy of state 2 -154.0246077240355
|
||
|
|
* S^2 of state 2 0.1549931229700454E-09
|
||
|
|
* Saved determinants 700413
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.053233 0.9494574
|
||
|
|
# Total weight 1.053233 1.006672
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.397186 GB ] [ VIRT MEM : 10.828705 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 916.861270 s ] [ CPU TIME: 63545.275621 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 696589
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.397186 GB ] [ VIRT MEM : 10.828705 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 916.863217 s ] [ CPU TIME: 63545.413950 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 696589
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 70
|
||
|
|
* PT2 Energy denominator -154.1777884436161
|
||
|
|
* PT2 Energy denominator -154.0246077240355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.633400 GB ] [ VIRT MEM : 11.066902 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 917.481762 s ] [ CPU TIME: 63588.143354 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 689552
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.633400 GB ] [ VIRT MEM : 11.066902 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 917.483642 s ] [ CPU TIME: 63588.277094 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 689552
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 69
|
||
|
|
* Number of tasks 754183
|
||
|
|
* Number of fragmented tasks 6000
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 7.716536168158054
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2552028148 0.135E-02 0.3892432863 0.0161855642 76.5796
|
||
|
|
4 -154.2561986310 0.125E-02 0.3953809562 0.0163408540 77.8279
|
||
|
|
5 -154.2557286088 0.108E-02 0.3919170369 0.0162827972 90.8477
|
||
|
|
6 -154.2557157291 0.822E-03 0.3916744439 0.0162817011 98.1381
|
||
|
|
8 -154.2559110762 0.601E-03 0.3923702487 0.0163310616 104.2217
|
||
|
|
9 -154.2556240227 0.548E-03 0.3910191183 0.0162664887 111.5922
|
||
|
|
13 -154.2559590088 0.493E-03 0.3919523771 0.0163616773 121.9736
|
||
|
|
15 -154.2557282869 0.453E-03 0.3903843753 0.0163296920 127.3696
|
||
|
|
19 -154.2552051169 0.400E-03 0.3874846063 0.0162344551 145.5660
|
||
|
|
20 -154.2553267363 0.399E-03 0.3880379933 0.0162633711 165.3076
|
||
|
|
27 -154.2553039277 0.381E-03 0.3879796830 0.0162550479 169.4085
|
||
|
|
30 -154.2553044179 0.361E-03 0.3878145895 0.0162614713 187.1980
|
||
|
|
34 -154.2552729930 0.357E-03 0.3875217504 0.0162622046 191.0350
|
||
|
|
40 -154.2555161663 0.330E-03 0.3887508576 0.0163115648 196.6616
|
||
|
|
42 -154.2555077807 0.319E-03 0.3888458730 0.0163052867 200.0716
|
||
|
|
44 -154.2555593656 0.301E-03 0.3891677395 0.0163126423 209.1387
|
||
|
|
47 -154.2556209055 0.287E-03 0.3895705671 0.0163223865 219.5763
|
||
|
|
52 -154.2556085937 0.273E-03 0.3894613565 0.0163210961 221.7966
|
||
|
|
55 -154.2556374042 0.262E-03 0.3896468527 0.0163247882 224.1466
|
||
|
|
56 -154.2555771096 0.264E-03 0.3893024294 0.0163138683 226.7246
|
||
|
|
58 -154.2556421764 0.260E-03 0.3896310748 0.0163269157 237.9040
|
||
|
|
69 -154.2557161933 0.225E-03 0.3900033163 0.0163434468 242.1576
|
||
|
|
70 -154.2557488847 0.224E-03 0.3901283197 0.0163514639 243.5968
|
||
|
|
71 -154.2557595720 0.221E-03 0.3901806933 0.0163535896 245.3000
|
||
|
|
76 -154.2558110342 0.211E-03 0.3904144213 0.0163643321 248.6799
|
||
|
|
82 -154.2558280529 0.196E-03 0.3904814962 0.0163682661 259.3082
|
||
|
|
86 -154.2558773082 0.195E-03 0.3908856311 0.0163727826 264.0616
|
||
|
|
89 -154.2558801640 0.190E-03 0.3909844233 0.0163710526 272.5817
|
||
|
|
98 -154.2558931919 0.179E-03 0.3908722873 0.0163797343 275.3282
|
||
|
|
104 -154.2558654776 0.168E-03 0.3907926274 0.0163726248 279.7626
|
||
|
|
105 -154.2558879864 0.168E-03 0.3908800127 0.0163781901 281.7419
|
||
|
|
107 -154.2558689828 0.166E-03 0.3907726734 0.0163746610 299.7676
|
||
|
|
115 -154.2558929358 0.159E-03 0.3909273699 0.0163776178 310.5586
|
||
|
|
126 -154.2559118230 0.150E-03 0.3909893802 0.0163823179 315.1199
|
||
|
|
127 -154.2559086238 0.149E-03 0.3909866703 0.0163812003 317.6877
|
||
|
|
131 -154.2558968382 0.149E-03 0.3909343887 0.0163783383 330.3558
|
||
|
|
156 -154.2559693563 0.138E-03 0.3913544026 0.0163906131 337.5516
|
||
|
|
157 -154.2559769173 0.137E-03 0.3913930532 0.0163921989 339.8390
|
||
|
|
161 -154.2559518182 0.134E-03 0.3912659194 0.0163872551 343.6894
|
||
|
|
169 -154.2559756693 0.132E-03 0.3913599078 0.0163927402 345.2860
|
||
|
|
171 -154.2559905594 0.132E-03 0.3914362646 0.0163958558 354.1078
|
||
|
|
172 -154.2559902289 0.131E-03 0.3914339146 0.0163958127 374.4050
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.637814 GB ] [ VIRT MEM : 12.601421 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.981359 s ] [ CPU TIME: 90469.789450 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 691791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.637814 GB ] [ VIRT MEM : 12.601421 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1294.983195 s ] [ CPU TIME: 90469.920120 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 691791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 70
|
||
|
|
* Number of tasks 771252
|
||
|
|
* Number of fragmented tasks 7419
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 7.716685259975493
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1078063709 0.185E-02 0.4128377425 0.0176582241 83.7757
|
||
|
|
6 -154.1071593981 0.974E-03 0.4097990174 0.0175113166 99.6147
|
||
|
|
7 -154.1072342445 0.827E-03 0.4105105471 0.0175120278 103.3527
|
||
|
|
8 -154.1071668796 0.715E-03 0.4106185639 0.0174849079 113.0597
|
||
|
|
9 -154.1069633322 0.687E-03 0.4094761484 0.0174474454 114.8535
|
||
|
|
10 -154.1070095771 0.614E-03 0.4094323590 0.0174682488 116.1632
|
||
|
|
11 -154.1068559593 0.586E-03 0.4087574164 0.0174276456 124.1227
|
||
|
|
12 -154.1070343466 0.595E-03 0.4092075326 0.0174810266 131.5787
|
||
|
|
14 -154.1066449804 0.603E-03 0.4070379661 0.0174153515 140.1407
|
||
|
|
17 -154.1064942487 0.590E-03 0.4057922617 0.0174080696 142.7851
|
||
|
|
18 -154.1065361052 0.557E-03 0.4057862140 0.0174250169 151.2787
|
||
|
|
20 -154.1065352184 0.493E-03 0.4054039218 0.0174396332 152.5437
|
||
|
|
21 -154.1067698055 0.525E-03 0.4064837616 0.0174908053 161.0697
|
||
|
|
23 -154.1067174820 0.489E-03 0.4059549134 0.0174888070 165.6827
|
||
|
|
27 -154.1065251705 0.449E-03 0.4053723760 0.0174321021 180.2568
|
||
|
|
29 -154.1065300391 0.429E-03 0.4050141948 0.0174508403 194.7328
|
||
|
|
30 -154.1064826770 0.417E-03 0.4048503485 0.0174382117 197.8587
|
||
|
|
32 -154.1064402070 0.408E-03 0.4047140110 0.0174268455 202.3477
|
||
|
|
37 -154.1065660722 0.382E-03 0.4053499109 0.0174517129 209.7827
|
||
|
|
40 -154.1064797556 0.374E-03 0.4047764187 0.0174375958 214.2577
|
||
|
|
42 -154.1066155348 0.357E-03 0.4053757922 0.0174682722 223.8918
|
||
|
|
43 -154.1065797493 0.351E-03 0.4053222033 0.0174571099 230.0093
|
||
|
|
47 -154.1064221978 0.334E-03 0.4044969057 0.0174263940 236.8597
|
||
|
|
50 -154.1063996461 0.304E-03 0.4043702815 0.0174212022 241.8067
|
||
|
|
53 -154.1064029807 0.302E-03 0.4046584359 0.0174114133 247.6171
|
||
|
|
59 -154.1063801610 0.282E-03 0.4046239443 0.0174041961 250.4521
|
||
|
|
60 -154.1064727356 0.305E-03 0.4049741320 0.0174271726 267.1417
|
||
|
|
70 -154.1062363532 0.278E-03 0.4036758351 0.0173830215 275.3597
|
||
|
|
73 -154.1062292391 0.269E-03 0.4036578460 0.0173811823 282.9017
|
||
|
|
76 -154.1062026039 0.266E-03 0.4035657462 0.0173740711 283.9721
|
||
|
|
82 -154.1061642667 0.249E-03 0.4032819040 0.0173696576 309.1931
|
||
|
|
101 -154.1060898875 0.204E-03 0.4028103160 0.0173576510 317.8871
|
||
|
|
105 -154.1061296005 0.198E-03 0.4028723787 0.0173713461 328.8778
|
||
|
|
120 -154.1059960253 0.185E-03 0.4022371116 0.0173436068 343.5998
|
||
|
|
127 -154.1059630306 0.178E-03 0.4020835229 0.0173364104 345.7637
|
||
|
|
128 -154.1059567688 0.177E-03 0.4020516288 0.0173353452 355.1856
|
||
|
|
137 -154.1059742798 0.176E-03 0.4021304526 0.0173389906 364.0517
|
||
|
|
151 -154.1059905046 0.162E-03 0.4023599395 0.0173376080 368.7838
|
||
|
|
152 -154.1059863390 0.161E-03 0.4023199646 0.0173374826 371.5627
|
||
|
|
156 -154.1060171688 0.160E-03 0.4024403181 0.0173451520 375.5745
|
||
|
|
158 -154.1060488176 0.157E-03 0.4025660682 0.0173530031 383.9069
|
||
|
|
162 -154.1060235708 0.154E-03 0.4024442161 0.0173475521 400.0271
|
||
|
|
175 -154.1059774349 0.148E-03 0.4020914347 0.0173427740 407.0777
|
||
|
|
182 -154.1059851645 0.143E-03 0.4021084465 0.0173450871 421.4556
|
||
|
|
195 -154.1059382574 0.137E-03 0.4018831468 0.0173356548 428.8926
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 990533
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.053233 0.9494574
|
||
|
|
# Total weight 1.053233 1.006672
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.396301 GB ] [ VIRT MEM : 11.824142 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1728.095340 s ] [ CPU TIME: 121312.683120 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 696589
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.396301 GB ] [ VIRT MEM : 11.824142 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1728.097196 s ] [ CPU TIME: 121312.815158 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 696589
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 70
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9229864 1.083439
|
||
|
|
# Total weight 0.9229864 1.148728
|
||
|
|
* Correlation ratio 0.8703344150754109
|
||
|
|
|
||
|
|
Summary at N_det = 700413
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.17778844 -154.02460772
|
||
|
|
# Excit. (au) 0.00000000 0.15318072
|
||
|
|
# Excit. (eV) 0.00000000 4.16826132
|
||
|
|
# PT2 -0.07824076 0.00012568 -0.08132300 0.00013618
|
||
|
|
# rPT2 -0.07697798 0.00012365 -0.07993737 0.00013386
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25602921 0.00012568 -154.10593072 0.00013618
|
||
|
|
# E+rPT2 -154.25476642 0.00012365 -154.10454509 0.00013386
|
||
|
|
# Excit. (au) 0.00000000 0.00017774 0.15009849 0.00018531
|
||
|
|
# Excit. (eV) 0.00000000 0.00483663 4.08438947 0.00504259
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 700413
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 70443
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.724600184033393E-012
|
||
|
|
E = -154.177788443616
|
||
|
|
Variance = 0.391609543001954
|
||
|
|
PT norm = 0.128080041456256
|
||
|
|
PT2 = -7.824076465774149E-002
|
||
|
|
rPT2 = -7.697797962049487E-002
|
||
|
|
E+PT2 = -154.256029208274 +/- 1.256830728941166E-004
|
||
|
|
E+rPT2 = -154.254766423237 +/- 1.236545816775476E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.549931229700454E-010
|
||
|
|
E = -154.024607724036
|
||
|
|
Variance = 0.401840567574298
|
||
|
|
PT norm = 0.131658517924088
|
||
|
|
PT2 = -8.132299713841104E-002
|
||
|
|
rPT2 = -7.993736561334119E-002
|
||
|
|
E+PT2 = -154.105930721174 +/- 1.361772958390011E-004
|
||
|
|
E+rPT2 = -154.104545089649 +/- 1.338570228442401E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.153180719580575 4.16826131830801
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150098487099906 4.08438946773579
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150221333587723 4.08773229224177
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.777220396552
|
||
|
|
Vee = 148.714554008307
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.046306164589
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.060721320095
|
||
|
|
Vee = 148.142123305396
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.055418510623
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0869 -154.26311618
|
||
|
|
-0.1032 -154.26386159
|
||
|
|
-0.1284 -154.26344702
|
||
|
|
-0.1607 -154.26393166
|
||
|
|
-0.2076 -154.26434880
|
||
|
|
-0.2748 -154.26479617
|
||
|
|
-0.3479 -154.26422419
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0885 -154.11674156 0.14637462 3.98305792
|
||
|
|
-0.1016 -154.11800152 0.14586007 3.96905619
|
||
|
|
-0.1248 -154.11717414 0.14627289 3.98028954
|
||
|
|
-0.1717 -154.11545423 0.14847743 4.04027816
|
||
|
|
-0.2397 -154.11460178 0.14974703 4.07482578
|
||
|
|
-0.2951 -154.11482071 0.14997546 4.08104165
|
||
|
|
-0.3413 -154.11462641 0.14959779 4.07076471
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 200756
|
||
|
|
* Number of unique alpha determinants 200756
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.617802 GB ] [ VIRT MEM : 11.341511 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1751.747496 s ] [ CPU TIME: 122967.237225 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1688754
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 2.832820165902376
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1775680789 0.000105 0.209E-02 -154.0241506156 0.000163 0.223E-02
|
||
|
|
2 -154.1852521842 0.000005 0.236E-03 -154.0320970890 0.000008 0.282E-03
|
||
|
|
3 -154.1854879720 0.000001 0.350E-04 -154.0323446076 0.000002 0.430E-04
|
||
|
|
4 -154.1855427440 0.000000 0.349E-05 -154.0324091340 0.000001 0.797E-05
|
||
|
|
5 -154.1855519910 0.000000 0.485E-06 -154.0324258677 0.000002 0.247E-05
|
||
|
|
6 -154.1855531068 0.000000 0.689E-07 -154.0324302665 0.000001 0.505E-06
|
||
|
|
7 -154.1855532831 0.000000 0.116E-07 -154.0324313673 0.000000 0.113E-06
|
||
|
|
8 -154.1855533120 0.000000 0.204E-08 -154.0324316216 0.000000 0.259E-07
|
||
|
|
9 -154.1855533171 0.000000 0.416E-09 -154.0324316793 0.000000 0.590E-08
|
||
|
|
10 -154.1855533181 0.000000 0.736E-10 -154.0324316924 0.000000 0.131E-08
|
||
|
|
11 -154.1855533182 0.000000 0.124E-10 -154.0324316954 0.000000 0.295E-09
|
||
|
|
12 -154.1855533183 0.000000 0.212E-11 -154.0324316960 0.000000 0.555E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.048058 GB ] [ VIRT MEM : 12.915695 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2024.912470 s ] [ CPU TIME: 141332.546356 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.311836 GB ] [ VIRT MEM : 11.027012 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2025.119650 s ] [ CPU TIME: 141339.578473 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1855533182720
|
||
|
|
* S^2 of state 1 0.5630812208454113E-11
|
||
|
|
* Energy of state 2 -154.0324316960215
|
||
|
|
* S^2 of state 2 0.2268759706857476E-09
|
||
|
|
* Saved determinants 1688754
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9229864 1.083439
|
||
|
|
# Total weight 0.9229864 1.154150
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.907734 GB ] [ VIRT MEM : 10.629700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2051.714143 s ] [ CPU TIME: 141703.968489 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1675135
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.907734 GB ] [ VIRT MEM : 10.629700 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2051.718275 s ] [ CPU TIME: 141704.261757 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1675135
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 168
|
||
|
|
* PT2 Energy denominator -154.1855533182720
|
||
|
|
* PT2 Energy denominator -154.0324316960215
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.490700 GB ] [ VIRT MEM : 11.216595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2053.150832 s ] [ CPU TIME: 141781.657716 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1655651
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.490700 GB ] [ VIRT MEM : 11.216595 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2053.154825 s ] [ CPU TIME: 141781.945612 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1655651
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 166
|
||
|
|
* Number of tasks 1783383
|
||
|
|
* Number of fragmented tasks 6376
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 18.58004625428468
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2558402098 0.536E-03 0.3605781537 0.0143331581 213.9454
|
||
|
|
5 -154.2560799528 0.197E-03 0.3625280344 0.0143573614 243.5347
|
||
|
|
7 -154.2567160902 0.385E-03 0.3656674060 0.0144888737 269.5467
|
||
|
|
8 -154.2565558688 0.371E-03 0.3648911031 0.0144543530 279.9960
|
||
|
|
9 -154.2563869229 0.320E-03 0.3639869446 0.0144190647 315.6407
|
||
|
|
15 -154.2561109299 0.372E-03 0.3625529413 0.0143622284 319.2070
|
||
|
|
18 -154.2560981676 0.297E-03 0.3621070728 0.0143721479 345.6725
|
||
|
|
19 -154.2562041242 0.301E-03 0.3627458219 0.0143893368 350.7380
|
||
|
|
20 -154.2563480760 0.310E-03 0.3634871807 0.0144187163 373.4861
|
||
|
|
27 -154.2565854827 0.279E-03 0.3644365948 0.0144782043 412.6662
|
||
|
|
29 -154.2565737770 0.290E-03 0.3643186391 0.0144793167 420.8851
|
||
|
|
34 -154.2565772205 0.279E-03 0.3646047776 0.0144700859 445.2790
|
||
|
|
43 -154.2565170693 0.234E-03 0.3642265965 0.0144601783 490.2160
|
||
|
|
50 -154.2565311177 0.259E-03 0.3644325487 0.0144583654 492.7509
|
||
|
|
51 -154.2565735925 0.257E-03 0.3646009573 0.0144682374 514.0174
|
||
|
|
52 -154.2566568894 0.256E-03 0.3650412091 0.0144841649 518.4887
|
||
|
|
69 -154.2566774578 0.218E-03 0.3653034636 0.0144831146 572.6339
|
||
|
|
86 -154.2567696949 0.196E-03 0.3658186671 0.0144993181 590.4620
|
||
|
|
89 -154.2567597337 0.195E-03 0.3657627869 0.0144978191 605.9024
|
||
|
|
93 -154.2567849511 0.191E-03 0.3658327715 0.0145051983 623.9050
|
||
|
|
111 -154.2567785281 0.182E-03 0.3657364777 0.0145066335 633.7752
|
||
|
|
120 -154.2568473600 0.182E-03 0.3660714248 0.0145207330 648.1650
|
||
|
|
126 -154.2568425649 0.179E-03 0.3661215548 0.0145171313 663.4078
|
||
|
|
139 -154.2567701380 0.169E-03 0.3657557287 0.0145033172 677.7341
|
||
|
|
146 -154.2566937955 0.161E-03 0.3653529310 0.0144886894 690.4592
|
||
|
|
148 -154.2567299845 0.158E-03 0.3655508211 0.0144957145 703.1680
|
||
|
|
156 -154.2566480132 0.152E-03 0.3650829134 0.0144811910 731.0390
|
||
|
|
172 -154.2567232417 0.152E-03 0.3654298366 0.0144972308 763.9302
|
||
|
|
186 -154.2567180582 0.146E-03 0.3653336015 0.0144984351 766.4140
|
||
|
|
192 -154.2566878744 0.142E-03 0.3652124264 0.0144913706 784.8481
|
||
|
|
205 -154.2566919153 0.139E-03 0.3652386612 0.0144921591 791.2560
|
||
|
|
206 -154.2566996659 0.140E-03 0.3652435358 0.0144947668 797.4030
|
||
|
|
208 -154.2566809494 0.139E-03 0.3651424325 0.0144912557 803.7850
|
||
|
|
216 -154.2566755896 0.135E-03 0.3651860034 0.0144871803 815.9072
|
||
|
|
232 -154.2566681475 0.128E-03 0.3651827427 0.0144843368 843.9453
|
||
|
|
245 -154.2566598421 0.125E-03 0.3651655812 0.0144818078 845.9527
|
||
|
|
251 -154.2566624860 0.123E-03 0.3651748903 0.0144825752 860.7946
|
||
|
|
253 -154.2566695385 0.122E-03 0.3651999574 0.0144842672 862.8949
|
||
|
|
260 -154.2566748586 0.119E-03 0.3652871881 0.0144833755 870.1586
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.421326 GB ] [ VIRT MEM : 12.796925 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2931.066424 s ] [ CPU TIME: 204033.338521 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1659177
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.421326 GB ] [ VIRT MEM : 12.796925 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2931.070361 s ] [ CPU TIME: 204033.617722 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1659177
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 166
|
||
|
|
* Number of tasks 1816235
|
||
|
|
* Number of fragmented tasks 8020
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 18.58022056069225
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1041441214 0.874E-03 0.3591534669 0.0150177343 213.2026
|
||
|
|
4 -154.1044666686 0.772E-03 0.3620978613 0.0150342942 223.6073
|
||
|
|
5 -154.1053451621 0.110E-02 0.3673001349 0.0151822942 244.6242
|
||
|
|
6 -154.1056938422 0.983E-03 0.3695760509 0.0152327804 265.1574
|
||
|
|
7 -154.1053943526 0.881E-03 0.3680792972 0.0151751917 269.1672
|
||
|
|
9 -154.1048343962 0.739E-03 0.3655650954 0.0150453357 307.3852
|
||
|
|
12 -154.1054371787 0.636E-03 0.3684953849 0.0151756350 331.1210
|
||
|
|
15 -154.1055867620 0.588E-03 0.3699721763 0.0151826851 362.8722
|
||
|
|
19 -154.1059860101 0.571E-03 0.3727310763 0.0152350889 370.0792
|
||
|
|
20 -154.1062059222 0.586E-03 0.3736110001 0.0152878683 376.3792
|
||
|
|
22 -154.1063057252 0.519E-03 0.3742715061 0.0153051040 391.3822
|
||
|
|
27 -154.1061319305 0.468E-03 0.3736616762 0.0152602751 424.8256
|
||
|
|
28 -154.1060873459 0.453E-03 0.3733439684 0.0152548372 458.2976
|
||
|
|
32 -154.1062485770 0.408E-03 0.3741216821 0.0152883187 483.5492
|
||
|
|
34 -154.1063592351 0.385E-03 0.3746273298 0.0153137840 488.5253
|
||
|
|
42 -154.1064028013 0.334E-03 0.3748094926 0.0153246870 513.8592
|
||
|
|
43 -154.1063567233 0.329E-03 0.3745894448 0.0153141980 547.9405
|
||
|
|
50 -154.1061158876 0.298E-03 0.3732798908 0.0152679496 558.1994
|
||
|
|
55 -154.1059926649 0.275E-03 0.3727598122 0.0152404862 566.2082
|
||
|
|
58 -154.1058932966 0.275E-03 0.3721475683 0.0152236837 577.6015
|
||
|
|
67 -154.1060400173 0.244E-03 0.3729309040 0.0152519319 650.5529
|
||
|
|
82 -154.1062224658 0.217E-03 0.3736403212 0.0152979614 655.2042
|
||
|
|
100 -154.1064345965 0.201E-03 0.3746216019 0.0153430221 659.3811
|
||
|
|
107 -154.1064803777 0.200E-03 0.3748490666 0.0153521416 673.3143
|
||
|
|
110 -154.1065907965 0.204E-03 0.3753983808 0.0153748209 674.9532
|
||
|
|
111 -154.1066080346 0.203E-03 0.3754603254 0.0153791512 688.5112
|
||
|
|
115 -154.1066561443 0.202E-03 0.3756980376 0.0153886044 694.5502
|
||
|
|
117 -154.1066580858 0.200E-03 0.3756914355 0.0153894244 702.2812
|
||
|
|
120 -154.1066758113 0.196E-03 0.3758061176 0.0153920227 729.9272
|
||
|
|
127 -154.1066459646 0.187E-03 0.3756443245 0.0153879691 733.9812
|
||
|
|
129 -154.1066046819 0.187E-03 0.3754568712 0.0153788387 740.2692
|
||
|
|
139 -154.1066326230 0.183E-03 0.3756662484 0.0153819865 747.7661
|
||
|
|
142 -154.1066476667 0.180E-03 0.3757999289 0.0153822567 760.7242
|
||
|
|
148 -154.1067278079 0.174E-03 0.3762893876 0.0153957597 775.7667
|
||
|
|
151 -154.1067927437 0.179E-03 0.3765626431 0.0154104698 785.0622
|
||
|
|
153 -154.1067960017 0.178E-03 0.3766097999 0.0154102367 789.6542
|
||
|
|
159 -154.1067954086 0.179E-03 0.3766666334 0.0154081631 792.8152
|
||
|
|
160 -154.1067943521 0.178E-03 0.3766471868 0.0154084429 842.6803
|
||
|
|
170 -154.1067558521 0.173E-03 0.3764823472 0.0153999073 844.6762
|
||
|
|
181 -154.1067673285 0.165E-03 0.3765951353 0.0154009128 850.9382
|
||
|
|
190 -154.1067554620 0.157E-03 0.3765556306 0.0153978934 855.1832
|
||
|
|
194 -154.1067728685 0.155E-03 0.3766573570 0.0154009655 856.2242
|
||
|
|
198 -154.1067288145 0.151E-03 0.3764613064 0.0153913456 884.0773
|
||
|
|
207 -154.1067094000 0.146E-03 0.3764249459 0.0153854564 901.5452
|
||
|
|
208 -154.1067164703 0.146E-03 0.3764505969 0.0153873485 907.5267
|
||
|
|
224 -154.1067026022 0.140E-03 0.3764420872 0.0153826665 914.2633
|
||
|
|
232 -154.1066971327 0.137E-03 0.3763971802 0.0153816603 916.6905
|
||
|
|
237 -154.1067088486 0.135E-03 0.3764714505 0.0153836042 929.0384
|
||
|
|
242 -154.1067110195 0.135E-03 0.3764877320 0.0153838591 938.2288
|
||
|
|
245 -154.1067149867 0.133E-03 0.3765136730 0.0153842587 953.8413
|
||
|
|
258 -154.1067327103 0.131E-03 0.3765655288 0.0153892742 961.5297
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2388258
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.9229864 1.083439
|
||
|
|
# Total weight 0.9229864 1.154150
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.444962 GB ] [ VIRT MEM : 12.585766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3900.731708 s ] [ CPU TIME: 272792.033893 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1675135
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.444962 GB ] [ VIRT MEM : 12.585766 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3900.735770 s ] [ CPU TIME: 272792.326205 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1675135
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 168
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8203965 1.218923
|
||
|
|
# Total weight 0.8203965 1.298476
|
||
|
|
* Correlation ratio 0.8821280027500821
|
||
|
|
|
||
|
|
Summary at N_det = 1688754
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.18555332 -154.03243170
|
||
|
|
# Excit. (au) 0.00000000 0.15312162
|
||
|
|
# Excit. (eV) 0.00000000 4.16665320
|
||
|
|
# PT2 -0.07109310 0.00011707 -0.07428142 0.00012550
|
||
|
|
# rPT2 -0.07007855 0.00011539 -0.07315589 0.00012360
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25664642 0.00011707 -154.10671312 0.00012550
|
||
|
|
# E+rPT2 -154.25563186 0.00011539 -154.10558759 0.00012360
|
||
|
|
# Excit. (au) 0.00000000 0.00016556 0.14993330 0.00017163
|
||
|
|
# Excit. (eV) 0.00000000 0.00450499 4.07989457 0.00467016
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1688754
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 124956
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.630812208454113E-012
|
||
|
|
E = -154.185553318272
|
||
|
|
Variance = 0.365142733876289
|
||
|
|
PT norm = 0.120322338330350
|
||
|
|
PT2 = -7.109310476842069E-002
|
||
|
|
rPT2 = -7.007854507770944E-002
|
||
|
|
E+PT2 = -154.256646423040 +/- 1.170653668939961E-004
|
||
|
|
E+rPT2 = -154.255631863350 +/- 1.153947435217879E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.268759706857476E-010
|
||
|
|
E = -154.032431696021
|
||
|
|
Variance = 0.376462253235313
|
||
|
|
PT norm = 0.124037840170233
|
||
|
|
PT2 = -7.428142447336528E-002
|
||
|
|
rPT2 = -7.315589283892683E-002
|
||
|
|
E+PT2 = -154.106713120495 +/- 1.255025310847317E-004
|
||
|
|
E+rPT2 = -154.105587588860 +/- 1.236008838029324E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.153121622250524 4.16665319741953
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149933302545579 4.07989456530898
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.150044274489289 4.08291426688534
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.771359105514
|
||
|
|
Vee = 148.689142106819
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.058091900383
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.088575104243
|
||
|
|
Vee = 148.141593073729
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.075978554452
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0770 -154.26442226
|
||
|
|
-0.0869 -154.26365934
|
||
|
|
-0.1032 -154.26390136
|
||
|
|
-0.1284 -154.26356003
|
||
|
|
-0.1607 -154.26391385
|
||
|
|
-0.2076 -154.26426772
|
||
|
|
-0.2748 -154.26467096
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0799 -154.11683367 0.14758860 4.01609186
|
||
|
|
-0.0885 -154.11678334 0.14687600 3.99670122
|
||
|
|
-0.1016 -154.11761976 0.14628160 3.98052661
|
||
|
|
-0.1248 -154.11716555 0.14639447 3.98359802
|
||
|
|
-0.1717 -154.11572269 0.14819116 4.03248853
|
||
|
|
-0.2397 -154.11488705 0.14938067 4.06485669
|
||
|
|
-0.2951 -154.11502075 0.14965021 4.07219124
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 425562
|
||
|
|
* Number of unique alpha determinants 425562
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.515064 GB ] [ VIRT MEM : 12.406433 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3995.861826 s ] [ CPU TIME: 279378.184927 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 4072166
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 6.657820951193571
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1853985072 0.000075 0.150E-02 -154.0319161929 0.000263 0.186E-02
|
||
|
|
2 -154.1911629735 0.000005 0.156E-03 -154.0387887072 0.000012 0.204E-03
|
||
|
|
3 -154.1913182983 0.000001 0.201E-04 -154.0389947162 0.000002 0.311E-04
|
||
|
|
4 -154.1913499606 0.000000 0.167E-05 -154.0390378905 0.000001 0.392E-05
|
||
|
|
5 -154.1913546460 0.000000 0.327E-06 -154.0390457562 0.000000 0.137E-05
|
||
|
|
6 -154.1913553662 0.000000 0.488E-07 -154.0390478600 0.000000 0.197E-06
|
||
|
|
7 -154.1913554952 0.000000 0.987E-08 -154.0390483588 0.000000 0.420E-07
|
||
|
|
8 -154.1913555197 0.000000 0.188E-08 -154.0390484639 0.000000 0.106E-07
|
||
|
|
9 -154.1913555245 0.000000 0.398E-09 -154.0390484894 0.000000 0.313E-08
|
||
|
|
10 -154.1913555255 0.000000 0.789E-10 -154.0390484965 0.000000 0.893E-09
|
||
|
|
11 -154.1913555257 0.000000 0.162E-10 -154.0390484986 0.000000 0.259E-09
|
||
|
|
12 -154.1913555258 0.000000 0.314E-11 -154.0390484992 0.000000 0.619E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.787651 GB ] [ VIRT MEM : 18.040966 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5141.859498 s ] [ CPU TIME: 356403.572800 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.600765 GB ] [ VIRT MEM : 13.488708 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5142.438638 s ] [ CPU TIME: 356410.273656 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1913555257618
|
||
|
|
* S^2 of state 1 0.4863666464906824E-11
|
||
|
|
* Energy of state 2 -154.0390484991553
|
||
|
|
* S^2 of state 2 0.2859317699398992E-09
|
||
|
|
* Saved determinants 4072166
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8203965 1.218923
|
||
|
|
# Total weight 0.8203965 1.302514
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.822754 GB ] [ VIRT MEM : 12.519814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5205.862146 s ] [ CPU TIME: 357153.422225 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4030140
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.822754 GB ] [ VIRT MEM : 12.519814 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5205.871206 s ] [ CPU TIME: 357154.073589 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4030140
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1913555257618
|
||
|
|
* PT2 Energy denominator -154.0390484991553
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.249317 GB ] [ VIRT MEM : 13.950871 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5209.185882 s ] [ CPU TIME: 357296.660676 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3973751
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.249317 GB ] [ VIRT MEM : 13.950871 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5209.194316 s ] [ CPU TIME: 357296.669035 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3973751
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4229930
|
||
|
|
* Number of fragmented tasks 6628
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.41557814095169
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2551080844 0.642E-03 0.3347230497 0.0126725127 405.5969
|
||
|
|
4 -154.2548212535 0.719E-03 0.3321897075 0.0126588359 515.3819
|
||
|
|
5 -154.2562139528 0.159E-02 0.3391434024 0.0129522893 616.4472
|
||
|
|
8 -154.2578757447 0.123E-02 0.3467825866 0.0133210390 708.6752
|
||
|
|
9 -154.2574936209 0.111E-02 0.3447557650 0.0132490728 777.3673
|
||
|
|
17 -154.2569893145 0.649E-03 0.3433576706 0.0131029595 804.6009
|
||
|
|
18 -154.2570700670 0.617E-03 0.3435420439 0.0131267247 806.1451
|
||
|
|
19 -154.2571422258 0.573E-03 0.3441375497 0.0131348775 886.5948
|
||
|
|
20 -154.2571192841 0.544E-03 0.3441552952 0.0131259583 893.8569
|
||
|
|
21 -154.2570779262 0.519E-03 0.3436638858 0.0131271341 897.9570
|
||
|
|
22 -154.2569849665 0.489E-03 0.3432352240 0.0131052513 905.3518
|
||
|
|
25 -154.2567734924 0.445E-03 0.3421339505 0.0130654859 952.8031
|
||
|
|
27 -154.2567294116 0.443E-03 0.3421342158 0.0130466605 984.4610
|
||
|
|
28 -154.2566131733 0.443E-03 0.3414923029 0.0130254484 998.7562
|
||
|
|
29 -154.2567848099 0.428E-03 0.3425280230 0.0130530774 1010.4861
|
||
|
|
30 -154.2568486679 0.417E-03 0.3428371651 0.0130663937 1127.1052
|
||
|
|
34 -154.2569006739 0.399E-03 0.3429133104 0.0130837156 1132.1309
|
||
|
|
35 -154.2569491097 0.381E-03 0.3432362678 0.0130908297 1133.9872
|
||
|
|
41 -154.2568401115 0.343E-03 0.3427166356 0.0130671428 1192.9139
|
||
|
|
45 -154.2570242804 0.316E-03 0.3437781741 0.0130998993 1254.0942
|
||
|
|
52 -154.2570422330 0.278E-03 0.3438265478 0.0131051042 1264.4519
|
||
|
|
54 -154.2569723429 0.274E-03 0.3435578471 0.0130888635 1267.0665
|
||
|
|
63 -154.2568947484 0.252E-03 0.3431016675 0.0130746479 1282.6711
|
||
|
|
68 -154.2569415171 0.241E-03 0.3432674302 0.0130856350 1287.1608
|
||
|
|
69 -154.2569516580 0.238E-03 0.3433208554 0.0130877914 1319.1829
|
||
|
|
71 -154.2568860816 0.237E-03 0.3429560040 0.0130756907 1326.5172
|
||
|
|
75 -154.2569729356 0.229E-03 0.3434062463 0.0130923084 1342.1339
|
||
|
|
76 -154.2569583003 0.223E-03 0.3433395417 0.0130887528 1372.9701
|
||
|
|
77 -154.2569685101 0.221E-03 0.3433825801 0.0130910133 1377.3969
|
||
|
|
80 -154.2569510588 0.222E-03 0.3432539016 0.0130886224 1405.3166
|
||
|
|
86 -154.2570829506 0.210E-03 0.3440833325 0.0131096670 1408.4904
|
||
|
|
89 -154.2571245522 0.208E-03 0.3442945833 0.0131181968 1420.5948
|
||
|
|
95 -154.2569654663 0.208E-03 0.3434939705 0.0130863836 1421.8959
|
||
|
|
96 -154.2569677222 0.206E-03 0.3435135831 0.0130863885 1430.8969
|
||
|
|
98 -154.2569963144 0.203E-03 0.3436499064 0.0130923065 1445.1890
|
||
|
|
103 -154.2570053604 0.195E-03 0.3435825049 0.0130975142 1493.6036
|
||
|
|
104 -154.2570114768 0.192E-03 0.3435806877 0.0131001686 1507.7881
|
||
|
|
114 -154.2569929219 0.186E-03 0.3434841061 0.0130969895 1526.0529
|
||
|
|
122 -154.2570220578 0.178E-03 0.3436613064 0.0131016961 1538.4045
|
||
|
|
123 -154.2570071700 0.177E-03 0.3435742889 0.0130991320 1542.2127
|
||
|
|
124 -154.2569986658 0.176E-03 0.3435294492 0.0130975341 1548.4881
|
||
|
|
126 -154.2569676447 0.171E-03 0.3432983660 0.0130932800 1593.5327
|
||
|
|
133 -154.2569720308 0.163E-03 0.3432765307 0.0130960080 1605.3127
|
||
|
|
137 -154.2570182824 0.161E-03 0.3435075543 0.0131053480 1628.7457
|
||
|
|
142 -154.2570327322 0.152E-03 0.3436479725 0.0131058333 1649.1989
|
||
|
|
145 -154.2570376137 0.149E-03 0.3436483993 0.0131076432 1659.7395
|
||
|
|
148 -154.2570166091 0.149E-03 0.3435250983 0.0131041538 1691.4242
|
||
|
|
149 -154.2570078006 0.148E-03 0.3434562063 0.0131030459 1708.6379
|
||
|
|
157 -154.2569975495 0.145E-03 0.3433578467 0.0131025531 1730.9524
|
||
|
|
168 -154.2569356971 0.139E-03 0.3430391206 0.0130901549 1739.6984
|
||
|
|
169 -154.2569315181 0.138E-03 0.3429952206 0.0130902648 1760.5691
|
||
|
|
174 -154.2569310689 0.135E-03 0.3430202329 0.0130894643 1767.3801
|
||
|
|
175 -154.2569349932 0.135E-03 0.3430514181 0.0130899152 1781.8879
|
||
|
|
176 -154.2569274312 0.134E-03 0.3430097653 0.0130884313 1800.7326
|
||
|
|
179 -154.2568941751 0.134E-03 0.3428369288 0.0130816353 1802.7659
|
||
|
|
181 -154.2568910871 0.132E-03 0.3428291210 0.0130808240 1803.8235
|
||
|
|
186 -154.2568715686 0.129E-03 0.3427514647 0.0130763784 1840.8219
|
||
|
|
187 -154.2568670643 0.129E-03 0.3427214424 0.0130756423 1853.5603
|
||
|
|
194 -154.2568980183 0.125E-03 0.3429061741 0.0130811221 1872.5957
|
||
|
|
208 -154.2569598997 0.119E-03 0.3432284967 0.0130937754 1874.5737
|
||
|
|
210 -154.2569867537 0.119E-03 0.3433389104 0.0130999781 1887.5869
|
||
|
|
216 -154.2569675270 0.117E-03 0.3432057037 0.0130975164 1901.9748
|
||
|
|
220 -154.2569772371 0.116E-03 0.3432521279 0.0130993916 1905.7002
|
||
|
|
228 -154.2569879295 0.114E-03 0.3432606312 0.0131033348 1942.4673
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.954414 GB ] [ VIRT MEM : 16.803482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7168.244471 s ] [ CPU TIME: 495898.925202 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3986650
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.954414 GB ] [ VIRT MEM : 16.803482 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7168.253254 s ] [ CPU TIME: 495898.933910 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3986650
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 4303684
|
||
|
|
* Number of fragmented tasks 8488
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.41621579788625
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1056563180 0.604E-03 0.3455810429 0.0134570561 461.5423
|
||
|
|
4 -154.1058754807 0.397E-03 0.3459508839 0.0135316804 484.0709
|
||
|
|
5 -154.1067153065 0.897E-03 0.3504233107 0.0136932767 537.8301
|
||
|
|
6 -154.1070256107 0.752E-03 0.3512908533 0.0137812787 627.4088
|
||
|
|
7 -154.1073977633 0.740E-03 0.3532455787 0.0138508290 672.2907
|
||
|
|
8 -154.1078475367 0.777E-03 0.3559338386 0.0139263165 737.3179
|
||
|
|
9 -154.1075870889 0.669E-03 0.3544094882 0.0138851050 774.9386
|
||
|
|
11 -154.1086334860 0.107E-02 0.3594336567 0.0141055118 850.1297
|
||
|
|
13 -154.1083877588 0.927E-03 0.3589057272 0.0140312803 900.7196
|
||
|
|
18 -154.1082789710 0.775E-03 0.3580339169 0.0140242015 931.4130
|
||
|
|
19 -154.1079704171 0.797E-03 0.3564996957 0.0139586433 1078.9061
|
||
|
|
23 -154.1073559444 0.763E-03 0.3534515315 0.0138315480 1105.1190
|
||
|
|
27 -154.1074812551 0.661E-03 0.3544805770 0.0138430233 1112.0034
|
||
|
|
28 -154.1075811270 0.644E-03 0.3549884556 0.0138628033 1142.8273
|
||
|
|
29 -154.1075978219 0.617E-03 0.3551266340 0.0138638526 1220.3510
|
||
|
|
32 -154.1077049664 0.556E-03 0.3556103836 0.0138862054 1270.2453
|
||
|
|
34 -154.1077249572 0.526E-03 0.3558498427 0.0138833058 1335.2090
|
||
|
|
41 -154.1075353748 0.454E-03 0.3545988572 0.0138565841 1340.2744
|
||
|
|
42 -154.1075361276 0.443E-03 0.3544774017 0.0138613519 1392.3228
|
||
|
|
47 -154.1075224455 0.388E-03 0.3543912715 0.0138590565 1494.1219
|
||
|
|
50 -154.1074583401 0.377E-03 0.3539640235 0.0138508089 1523.4109
|
||
|
|
58 -154.1073905033 0.339E-03 0.3537874046 0.0138310349 1637.1959
|
||
|
|
87 -154.1073125596 0.269E-03 0.3531890429 0.0138203177 1659.6707
|
||
|
|
89 -154.1073427020 0.265E-03 0.3532757764 0.0138285281 1679.2727
|
||
|
|
91 -154.1073104873 0.260E-03 0.3531432420 0.0138209793 1684.5732
|
||
|
|
93 -154.1073659958 0.262E-03 0.3534184131 0.0138321597 1685.7862
|
||
|
|
95 -154.1073863720 0.265E-03 0.3535587220 0.0138345710 1694.8829
|
||
|
|
97 -154.1073393401 0.262E-03 0.3533064120 0.0138255950 1719.7349
|
||
|
|
98 -154.1073447840 0.259E-03 0.3533403431 0.0138265216 1727.0135
|
||
|
|
103 -154.1074111141 0.257E-03 0.3536397326 0.0138410765 1729.4489
|
||
|
|
107 -154.1074173856 0.250E-03 0.3536516556 0.0138429510 1737.8363
|
||
|
|
109 -154.1074548624 0.250E-03 0.3539388657 0.0138469820 1785.8869
|
||
|
|
115 -154.1074827766 0.244E-03 0.3539688049 0.0138570531 1795.3335
|
||
|
|
120 -154.1074219821 0.239E-03 0.3535238018 0.0138502039 1805.2414
|
||
|
|
124 -154.1073242156 0.236E-03 0.3530541993 0.0138294828 1849.3999
|
||
|
|
126 -154.1073903890 0.231E-03 0.3535159585 0.0138384361 1858.5958
|
||
|
|
131 -154.1074173267 0.230E-03 0.3536240870 0.0138450798 1881.8663
|
||
|
|
137 -154.1074975648 0.224E-03 0.3539179233 0.0138651029 1901.1120
|
||
|
|
138 -154.1074991195 0.222E-03 0.3539116334 0.0138657127 1916.5283
|
||
|
|
139 -154.1074931359 0.220E-03 0.3539056384 0.0138639068 1932.7780
|
||
|
|
146 -154.1075104355 0.211E-03 0.3539596333 0.0138690681 1953.5021
|
||
|
|
147 -154.1074882482 0.211E-03 0.3538485757 0.0138646243 1989.2867
|
||
|
|
153 -154.1073749715 0.205E-03 0.3532828165 0.0138406379 1999.4138
|
||
|
|
155 -154.1073817520 0.204E-03 0.3533316225 0.0138413473 2008.1416
|
||
|
|
156 -154.1074149395 0.205E-03 0.3534969165 0.0138482605 2012.7182
|
||
|
|
160 -154.1074180672 0.201E-03 0.3534734161 0.0138499985 2033.0299
|
||
|
|
162 -154.1073814193 0.196E-03 0.3533272765 0.0138410043 2035.3870
|
||
|
|
163 -154.1073835623 0.194E-03 0.3533291093 0.0138417125 2067.4060
|
||
|
|
169 -154.1073852684 0.188E-03 0.3532990179 0.0138434847 2075.8501
|
||
|
|
176 -154.1073569143 0.184E-03 0.3530820647 0.0138401230 2086.6821
|
||
|
|
177 -154.1073618954 0.183E-03 0.3531173237 0.0138408666 2136.9522
|
||
|
|
188 -154.1073258809 0.179E-03 0.3528971974 0.0138345472 2147.5919
|
||
|
|
190 -154.1073597785 0.180E-03 0.3531032916 0.0138404013 2160.6239
|
||
|
|
194 -154.1073685361 0.177E-03 0.3531747495 0.0138413551 2162.5838
|
||
|
|
197 -154.1074025724 0.174E-03 0.3533889783 0.0138469133 2182.5039
|
||
|
|
203 -154.1073843206 0.170E-03 0.3532972288 0.0138433575 2196.5623
|
||
|
|
210 -154.1073705586 0.163E-03 0.3532673274 0.0138394166 2236.9151
|
||
|
|
214 -154.1073755568 0.161E-03 0.3532505444 0.0138417764 2252.5342
|
||
|
|
220 -154.1073942842 0.157E-03 0.3533457910 0.0138453423 2255.4095
|
||
|
|
222 -154.1073973756 0.155E-03 0.3533668866 0.0138457460 2269.3514
|
||
|
|
226 -154.1074124657 0.156E-03 0.3534345378 0.0138489200 2275.2753
|
||
|
|
229 -154.1074353576 0.154E-03 0.3535701953 0.0138528305 2336.0456
|
||
|
|
242 -154.1074234710 0.148E-03 0.3535003054 0.0138505727 2338.4879
|
||
|
|
255 -154.1073693214 0.140E-03 0.3532767940 0.0138378244 2350.1578
|
||
|
|
258 -154.1073672989 0.138E-03 0.3532519897 0.0138377340 2364.4088
|
||
|
|
259 -154.1073771980 0.138E-03 0.3532985273 0.0138398442 2373.1699
|
||
|
|
265 -154.1073254598 0.136E-03 0.3530707928 0.0138282025 2384.1845
|
||
|
|
266 -154.1073172526 0.135E-03 0.3530192214 0.0138268537 2398.3747
|
||
|
|
272 -154.1072805191 0.134E-03 0.3528413073 0.0138191680 2408.2719
|
||
|
|
275 -154.1072836373 0.133E-03 0.3528402671 0.0138204429 2422.5308
|
||
|
|
277 -154.1072800900 0.132E-03 0.3528227843 0.0138196791 2430.7095
|
||
|
|
288 -154.1072795164 0.127E-03 0.3528494150 0.0138185971 2433.0692
|
||
|
|
289 -154.1072876765 0.127E-03 0.3528912876 0.0138202166 2444.2907
|
||
|
|
292 -154.1072743484 0.127E-03 0.3528332650 0.0138172196 2474.5131
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 5758912
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8203965 1.218923
|
||
|
|
# Total weight 0.8203965 1.302514
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.887486 GB ] [ VIRT MEM : 15.823341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9662.576379 s ] [ CPU TIME: 672505.678652 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4030140
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.887486 GB ] [ VIRT MEM : 15.823341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9662.585243 s ] [ CPU TIME: 672505.687440 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4030140
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7884916 1.268244
|
||
|
|
# Total weight 0.7884916 1.355218
|
||
|
|
* Correlation ratio 0.8911270981583183
|
||
|
|
|
||
|
|
Summary at N_det = 4072166
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.19135553 -154.03904850
|
||
|
|
# Excit. (au) 0.00000000 0.15230703
|
||
|
|
# Excit. (eV) 0.00000000 4.14448691
|
||
|
|
# PT2 -0.06563240 0.00011400 -0.06823156 0.00012436
|
||
|
|
# rPT2 -0.06478352 0.00011252 -0.06730159 0.00012266
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25698793 0.00011400 -154.10728006 0.00012436
|
||
|
|
# E+rPT2 -154.25613905 0.00011252 -154.10635008 0.00012266
|
||
|
|
# Excit. (au) 0.00000000 0.00016122 0.14970787 0.00016870
|
||
|
|
# Excit. (eV) 0.00000000 0.00438693 4.07376019 0.00459056
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 4072166
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 220368
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.863666464906824E-012
|
||
|
|
E = -154.191355525762
|
||
|
|
Variance = 0.343260631190980
|
||
|
|
PT norm = 0.114469798648500
|
||
|
|
PT2 = -6.563240375696434E-002
|
||
|
|
rPT2 = -6.478352355808877E-002
|
||
|
|
E+PT2 = -154.256987929519 +/- 1.139974009979723E-004
|
||
|
|
E+rPT2 = -154.256139049320 +/- 1.125229747863590E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.859317699398992E-010
|
||
|
|
E = -154.039048499155
|
||
|
|
Variance = 0.352877593354829
|
||
|
|
PT norm = 0.117550183201067
|
||
|
|
PT2 = -6.823156171250640E-002
|
||
|
|
rPT2 = -6.730158533931384E-002
|
||
|
|
E+PT2 = -154.107280060868 +/- 1.243553866961112E-004
|
||
|
|
E+rPT2 = -154.106350084495 +/- 1.226604588855199E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.152307026606536 4.14448691224870
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149707868650994 4.07376019418704
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149788964825291 4.07596693435192
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.768122036201
|
||
|
|
Vee = 148.670124646319
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.068070084080
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.107166860368
|
||
|
|
Vee = 148.137573599740
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.091972981432
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0701 -154.26234437
|
||
|
|
-0.0770 -154.26350565
|
||
|
|
-0.0869 -154.26343966
|
||
|
|
-0.1032 -154.26372954
|
||
|
|
-0.1284 -154.26352140
|
||
|
|
-0.1607 -154.26383443
|
||
|
|
-0.2076 -154.26416352
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0732 -154.11511580 0.14722857 4.00629509
|
||
|
|
-0.0799 -154.11600951 0.14749613 4.01357576
|
||
|
|
-0.0885 -154.11634565 0.14709401 4.00263347
|
||
|
|
-0.1016 -154.11714583 0.14658371 3.98874747
|
||
|
|
-0.1248 -154.11699193 0.14652947 3.98727148
|
||
|
|
-0.1717 -154.11582911 0.14800532 4.02743137
|
||
|
|
-0.2397 -154.11505289 0.14911063 4.05750839
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 847777
|
||
|
|
* Number of unique alpha determinants 847777
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.565464 GB ] [ VIRT MEM : 16.034962 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10109.391481 s ] [ CPU TIME: 703434.623932 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 9810318
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 15.51506597548723
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1906545225 0.000345 0.166E-02 -154.0386775032 0.000238 0.169E-02
|
||
|
|
2 -154.1970824084 0.000017 0.172E-03 -154.0452772838 0.000017 0.189E-03
|
||
|
|
3 -154.1972686518 0.000003 0.231E-04 -154.0454677403 0.000003 0.273E-04
|
||
|
|
4 -154.1972999905 0.000001 0.197E-05 -154.0455021988 0.000001 0.256E-05
|
||
|
|
5 -154.1973046088 0.000000 0.380E-06 -154.0455072893 0.000000 0.926E-06
|
||
|
|
6 -154.1973055412 0.000000 0.728E-07 -154.0455088793 0.000000 0.220E-06
|
||
|
|
7 -154.1973057327 0.000000 0.143E-07 -154.0455094261 0.000000 0.499E-07
|
||
|
|
8 -154.1973057705 0.000000 0.264E-08 -154.0455095548 0.000000 0.115E-07
|
||
|
|
9 -154.1973057777 0.000000 0.496E-09 -154.0455095832 0.000000 0.299E-08
|
||
|
|
10 -154.1973057790 0.000000 0.945E-10 -154.0455095905 0.000000 0.844E-09
|
||
|
|
11 -154.1973057792 0.000000 0.196E-10 -154.0455095925 0.000000 0.239E-09
|
||
|
|
12 -154.1973057793 0.000000 0.398E-11 -154.0455095930 0.000000 0.625E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.315632 GB ] [ VIRT MEM : 27.660172 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15404.377134 s ] [ CPU TIME: 1069740.776449 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.936554 GB ] [ VIRT MEM : 16.403320 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15405.520330 s ] [ CPU TIME: 1069748.046962 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1973057792956
|
||
|
|
* S^2 of state 1 0.4502689390306485E-11
|
||
|
|
* Energy of state 2 -154.0455095929943
|
||
|
|
* S^2 of state 2 0.1683262973260156E-09
|
||
|
|
* Saved determinants 9810318
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7884916 1.268244
|
||
|
|
# Total weight 0.7884916 1.355894
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.326653 GB ] [ VIRT MEM : 15.794891 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15558.024605 s ] [ CPU TIME: 1071408.489721 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9701205
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.326653 GB ] [ VIRT MEM : 15.794891 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15558.046731 s ] [ CPU TIME: 1071410.079383 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9701205
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1973057792956
|
||
|
|
* PT2 Energy denominator -154.0455095929943
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.745159 GB ] [ VIRT MEM : 19.225903 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15566.797966 s ] [ CPU TIME: 1071737.378840 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9551729
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.745159 GB ] [ VIRT MEM : 19.225903 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 15566.818576 s ] [ CPU TIME: 1071737.399345 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9551729
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 9811009
|
||
|
|
* Number of fragmented tasks 6780
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 29.90054832335561
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2594950002 0.915E-03 0.3305697746 0.0121978920 763.7158
|
||
|
|
4 -154.2575140117 0.200E-02 0.3189537810 0.0118482731 815.3706
|
||
|
|
5 -154.2581267523 0.165E-02 0.3225585145 0.0119588538 920.3050
|
||
|
|
6 -154.2573377337 0.157E-02 0.3185287783 0.0117971161 1031.9424
|
||
|
|
7 -154.2574753736 0.133E-02 0.3191907338 0.0118275477 1073.1952
|
||
|
|
8 -154.2573122903 0.116E-02 0.3179726677 0.0118113873 1203.9823
|
||
|
|
9 -154.2570533588 0.973E-03 0.3166780371 0.0117590071 1286.2864
|
||
|
|
10 -154.2567886820 0.957E-03 0.3152878867 0.0117069515 1295.8038
|
||
|
|
12 -154.2568543689 0.809E-03 0.3156022808 0.0117201663 1367.4764
|
||
|
|
13 -154.2571932094 0.764E-03 0.3174541691 0.0117838676 1391.9806
|
||
|
|
14 -154.2574997782 0.772E-03 0.3193702911 0.0118338410 1442.7053
|
||
|
|
17 -154.2577850220 0.735E-03 0.3207574880 0.0118949729 1541.4973
|
||
|
|
19 -154.2579879325 0.659E-03 0.3218761186 0.0119337418 1607.6793
|
||
|
|
20 -154.2580089662 0.603E-03 0.3223055143 0.0119289147 1660.5744
|
||
|
|
22 -154.2579972407 0.551E-03 0.3224449947 0.0119205741 1688.5356
|
||
|
|
24 -154.2581336531 0.519E-03 0.3231669078 0.0119475790 1731.3145
|
||
|
|
25 -154.2581123562 0.498E-03 0.3230995541 0.0119428811 1744.6542
|
||
|
|
27 -154.2581902768 0.468E-03 0.3237850244 0.0119497505 1810.1153
|
||
|
|
28 -154.2582972361 0.463E-03 0.3243877687 0.0119690202 1841.9573
|
||
|
|
29 -154.2580921044 0.490E-03 0.3232347066 0.0119312587 1886.7123
|
||
|
|
30 -154.2580740618 0.473E-03 0.3230437352 0.0119304901 1961.9587
|
||
|
|
32 -154.2579718504 0.427E-03 0.3227360619 0.0119041549 1997.2933
|
||
|
|
33 -154.2579929126 0.423E-03 0.3229193181 0.0119052093 2091.5865
|
||
|
|
39 -154.2579840678 0.389E-03 0.3228620464 0.0119023097 2155.8088
|
||
|
|
41 -154.2579753630 0.367E-03 0.3228607753 0.0118986722 2163.6926
|
||
|
|
42 -154.2580704892 0.371E-03 0.3233442041 0.0119178458 2241.5084
|
||
|
|
45 -154.2578112631 0.379E-03 0.3218748326 0.0118702437 2265.7273
|
||
|
|
46 -154.2578272600 0.366E-03 0.3219184121 0.0118744944 2276.2165
|
||
|
|
47 -154.2577295817 0.371E-03 0.3213314951 0.0118576836 2290.0922
|
||
|
|
50 -154.2576817946 0.366E-03 0.3209857473 0.0118517411 2381.4359
|
||
|
|
56 -154.2577292094 0.330E-03 0.3212533532 0.0118599177 2398.9482
|
||
|
|
60 -154.2576377144 0.309E-03 0.3206762579 0.0118453308 2415.8833
|
||
|
|
67 -154.2576652584 0.290E-03 0.3209211230 0.0118477874 2437.6848
|
||
|
|
69 -154.2576304367 0.282E-03 0.3207744802 0.0118401814 2448.9676
|
||
|
|
71 -154.2576712697 0.276E-03 0.3210893588 0.0118455249 2485.4656
|
||
|
|
73 -154.2576735732 0.269E-03 0.3210705490 0.0118466261 2491.2654
|
||
|
|
74 -154.2576607736 0.266E-03 0.3210187100 0.0118439726 2527.2041
|
||
|
|
75 -154.2576860724 0.263E-03 0.3211567315 0.0118484766 2536.4152
|
||
|
|
77 -154.2577007865 0.255E-03 0.3212448683 0.0118507146 2563.3041
|
||
|
|
80 -154.2576547290 0.248E-03 0.3210030075 0.0118414906 2564.8370
|
||
|
|
81 -154.2576597050 0.241E-03 0.3211384961 0.0118390409 2577.2618
|
||
|
|
84 -154.2576125246 0.237E-03 0.3209018670 0.0118294693 2619.8233
|
||
|
|
85 -154.2576067518 0.234E-03 0.3208251467 0.0118298956 2627.2785
|
||
|
|
87 -154.2576456028 0.230E-03 0.3210454357 0.0118371178 2639.7198
|
||
|
|
92 -154.2575894262 0.222E-03 0.3207969112 0.0118253700 2687.1335
|
||
|
|
93 -154.2575864756 0.220E-03 0.3207354326 0.0118265528 2724.1898
|
||
|
|
95 -154.2575947849 0.216E-03 0.3207274808 0.0118299822 2741.1079
|
||
|
|
96 -154.2575933561 0.214E-03 0.3207251777 0.0118293310 2746.1198
|
||
|
|
101 -154.2576059648 0.201E-03 0.3208887612 0.0118286173 2782.3495
|
||
|
|
103 -154.2576383666 0.200E-03 0.3210546864 0.0118349227 2814.0803
|
||
|
|
109 -154.2575950740 0.191E-03 0.3208347008 0.0118258054 2849.2702
|
||
|
|
113 -154.2576102304 0.190E-03 0.3209417537 0.0118279278 2894.3310
|
||
|
|
120 -154.2576566510 0.184E-03 0.3212282223 0.0118357995 2899.8264
|
||
|
|
124 -154.2575955285 0.181E-03 0.3208750724 0.0118249606 2945.4463
|
||
|
|
125 -154.2575966652 0.179E-03 0.3208757004 0.0118251463 2946.6953
|
||
|
|
126 -154.2575665865 0.180E-03 0.3206812331 0.0118202801 2992.3318
|
||
|
|
129 -154.2575450941 0.177E-03 0.3205522673 0.0118167279 2997.4349
|
||
|
|
132 -154.2575771330 0.174E-03 0.3207342759 0.0118221411 3023.0523
|
||
|
|
137 -154.2576669022 0.174E-03 0.3211627661 0.0118410455 3072.2774
|
||
|
|
139 -154.2576445002 0.171E-03 0.3209719162 0.0118389998 3094.1998
|
||
|
|
143 -154.2576793164 0.170E-03 0.3212052713 0.0118443505 3110.4634
|
||
|
|
145 -154.2576765585 0.168E-03 0.3211905304 0.0118437159 3117.1463
|
||
|
|
148 -154.2577074222 0.166E-03 0.3213520067 0.0118498978 3132.7986
|
||
|
|
149 -154.2576950653 0.166E-03 0.3212896550 0.0118473328 3141.4130
|
||
|
|
153 -154.2577337777 0.162E-03 0.3214598090 0.0118558896 3190.8412
|
||
|
|
154 -154.2577323163 0.161E-03 0.3214498380 0.0118557695 3201.0642
|
||
|
|
155 -154.2577098660 0.162E-03 0.3213142261 0.0118519135 3208.5928
|
||
|
|
156 -154.2577111791 0.161E-03 0.3213101638 0.0118523811 3220.3185
|
||
|
|
159 -154.2577616478 0.162E-03 0.3215661370 0.0118625132 3258.0828
|
||
|
|
168 -154.2577942284 0.160E-03 0.3217572669 0.0118683506 3277.3679
|
||
|
|
169 -154.2577925118 0.159E-03 0.3217680299 0.0118673885 3280.0534
|
||
|
|
170 -154.2577911471 0.158E-03 0.3217625327 0.0118673059 3282.5574
|
||
|
|
172 -154.2578060500 0.155E-03 0.3218489030 0.0118699831 3288.5052
|
||
|
|
173 -154.2577890108 0.156E-03 0.3217480967 0.0118670373 3303.3877
|
||
|
|
174 -154.2577803788 0.155E-03 0.3216930990 0.0118656375 3307.2237
|
||
|
|
175 -154.2577929513 0.154E-03 0.3217615784 0.0118679350 3326.1853
|
||
|
|
177 -154.2577738597 0.153E-03 0.3216553056 0.0118643052 3355.7215
|
||
|
|
181 -154.2577455650 0.151E-03 0.3214635451 0.0118599324 3384.4108
|
||
|
|
186 -154.2577342604 0.150E-03 0.3213777516 0.0118584604 3393.9413
|
||
|
|
187 -154.2577230899 0.150E-03 0.3213078595 0.0118566665 3416.2453
|
||
|
|
193 -154.2577138535 0.148E-03 0.3212383608 0.0118562506 3420.7085
|
||
|
|
194 -154.2577197278 0.147E-03 0.3212660549 0.0118576171 3437.9246
|
||
|
|
195 -154.2577174614 0.146E-03 0.3212385902 0.0118576974 3447.3545
|
||
|
|
197 -154.2577242715 0.145E-03 0.3212791486 0.0118588426 3491.2517
|
||
|
|
201 -154.2577468648 0.145E-03 0.3214186199 0.0118624935 3494.0622
|
||
|
|
207 -154.2577149196 0.144E-03 0.3212236507 0.0118573310 3496.0634
|
||
|
|
209 -154.2577057766 0.143E-03 0.3211625407 0.0118559712 3507.6033
|
||
|
|
213 -154.2577177989 0.140E-03 0.3212323829 0.0118579987 3510.9074
|
||
|
|
214 -154.2577404373 0.141E-03 0.3213518798 0.0118623642 3533.5886
|
||
|
|
215 -154.2577604727 0.142E-03 0.3214615872 0.0118661125 3568.0943
|
||
|
|
216 -154.2577514270 0.142E-03 0.3214232880 0.0118640605 3601.9113
|
||
|
|
220 -154.2577690399 0.139E-03 0.3215336114 0.0118669834 3613.2737
|
||
|
|
224 -154.2577519231 0.139E-03 0.3214247256 0.0118642422 3632.1131
|
||
|
|
234 -154.2577499179 0.134E-03 0.3214857615 0.0118616352 3659.8902
|
||
|
|
235 -154.2577485831 0.133E-03 0.3214794506 0.0118613098 3680.1523
|
||
|
|
241 -154.2577647474 0.133E-03 0.3215473812 0.0118649767 3681.5945
|
||
|
|
242 -154.2577580370 0.133E-03 0.3215091133 0.0118637609 3691.3112
|
||
|
|
244 -154.2577628241 0.130E-03 0.3215222859 0.0118650493 3697.8954
|
||
|
|
250 -154.2577720390 0.128E-03 0.3215243187 0.0118683148 3699.9923
|
||
|
|
251 -154.2577827997 0.128E-03 0.3215977268 0.0118698083 3741.6554
|
||
|
|
253 -154.2577984267 0.128E-03 0.3216738819 0.0118731620 3747.0253
|
||
|
|
255 -154.2577960323 0.127E-03 0.3216778803 0.0118722270 3755.7553
|
||
|
|
258 -154.2577851376 0.126E-03 0.3216096915 0.0118704450 3794.3344
|
||
|
|
266 -154.2577608138 0.122E-03 0.3214634838 0.0118663325 3798.4899
|
||
|
|
271 -154.2577482753 0.122E-03 0.3213758053 0.0118645335 3809.0343
|
||
|
|
272 -154.2577450871 0.121E-03 0.3213668748 0.0118636238 3818.2823
|
||
|
|
275 -154.2577516365 0.120E-03 0.3214011242 0.0118651031 3851.3616
|
||
|
|
276 -154.2577462472 0.120E-03 0.3213774383 0.0118639505 3881.4550
|
||
|
|
287 -154.2577807232 0.117E-03 0.3215584089 0.0118705416 3894.2983
|
||
|
|
294 -154.2577581172 0.116E-03 0.3214458058 0.0118659197 3912.1714
|
||
|
|
300 -154.2577924645 0.115E-03 0.3216399686 0.0118723439 3930.2718
|
||
|
|
307 -154.2578025008 0.114E-03 0.3216909131 0.0118743122 3972.5498
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.643501 GB ] [ VIRT MEM : 20.327297 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19575.424692 s ] [ CPU TIME: 1354178.434876 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9594884
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.643501 GB ] [ VIRT MEM : 20.327297 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19575.445268 s ] [ CPU TIME: 1354178.455345 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9594884
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 9915675
|
||
|
|
* Number of fragmented tasks 8717
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 29.90268167361617
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1097685466 0.543E-03 0.3366460570 0.0128373273 776.6722
|
||
|
|
4 -154.1091188001 0.886E-03 0.3332545114 0.0127049874 969.2593
|
||
|
|
5 -154.1081966729 0.122E-02 0.3283371740 0.0125265662 1055.0212
|
||
|
|
6 -154.1078883319 0.103E-02 0.3266040652 0.0124748596 1142.1968
|
||
|
|
7 -154.1073969750 0.100E-02 0.3243653642 0.0123653323 1251.2383
|
||
|
|
8 -154.1067908093 0.104E-02 0.3218292743 0.0122253796 1356.9388
|
||
|
|
9 -154.1062979664 0.106E-02 0.3193235795 0.0121251173 1414.3803
|
||
|
|
10 -154.1061015917 0.965E-03 0.3183254842 0.0120861298 1456.4743
|
||
|
|
12 -154.1063473383 0.955E-03 0.3198607174 0.0121196364 1582.3105
|
||
|
|
14 -154.1070223902 0.940E-03 0.3235423588 0.0122455219 1650.9222
|
||
|
|
15 -154.1070874202 0.876E-03 0.3239925295 0.0122554271 1685.2962
|
||
|
|
17 -154.1066431188 0.890E-03 0.3217693376 0.0121641338 1717.2744
|
||
|
|
18 -154.1067518896 0.782E-03 0.3227310079 0.0121727865 1768.5562
|
||
|
|
19 -154.1066341346 0.749E-03 0.3221925503 0.0121479657 1845.5162
|
||
|
|
20 -154.1067218169 0.716E-03 0.3224587837 0.0121710999 1960.3642
|
||
|
|
24 -154.1069558972 0.598E-03 0.3240054523 0.0122103947 2017.3502
|
||
|
|
27 -154.1073587044 0.582E-03 0.3259547444 0.0122931790 2246.0062
|
||
|
|
29 -154.1075239720 0.554E-03 0.3269479459 0.0123174960 2253.8122
|
||
|
|
30 -154.1075432531 0.531E-03 0.3271992656 0.0123144135 2379.2739
|
||
|
|
33 -154.1074116995 0.509E-03 0.3264016709 0.0122939345 2414.4923
|
||
|
|
34 -154.1074402714 0.493E-03 0.3266486151 0.0122964778 2455.8051
|
||
|
|
35 -154.1074565479 0.479E-03 0.3266706316 0.0123003916 2538.0075
|
||
|
|
40 -154.1077978002 0.481E-03 0.3283266477 0.0123689753 2575.7032
|
||
|
|
41 -154.1077856153 0.469E-03 0.3282872847 0.0123657685 2624.5543
|
||
|
|
42 -154.1076915158 0.467E-03 0.3277261723 0.0123505291 2672.1174
|
||
|
|
43 -154.1075840391 0.454E-03 0.3270533763 0.0123332484 2689.4530
|
||
|
|
45 -154.1074660699 0.425E-03 0.3265127310 0.0123069825 2693.0430
|
||
|
|
47 -154.1074354555 0.408E-03 0.3264677518 0.0122985654 2723.5583
|
||
|
|
48 -154.1075457028 0.403E-03 0.3270569654 0.0123191441 2829.4963
|
||
|
|
53 -154.1074403022 0.375E-03 0.3263156413 0.0123063713 2851.5112
|
||
|
|
54 -154.1074909995 0.371E-03 0.3265283589 0.0123176985 2890.6248
|
||
|
|
58 -154.1072717985 0.349E-03 0.3252726148 0.0122793750 2947.7714
|
||
|
|
63 -154.1075906019 0.354E-03 0.3269522575 0.0123399873 2966.6760
|
||
|
|
67 -154.1076507987 0.338E-03 0.3272403887 0.0123522648 2975.2648
|
||
|
|
68 -154.1076738212 0.328E-03 0.3273382807 0.0123573039 2982.3235
|
||
|
|
71 -154.1076976635 0.321E-03 0.3273947389 0.0123641412 3027.7412
|
||
|
|
73 -154.1077413849 0.316E-03 0.3276372222 0.0123720886 3037.7523
|
||
|
|
75 -154.1077002822 0.308E-03 0.3273756716 0.0123658500 3052.3889
|
||
|
|
76 -154.1076892581 0.305E-03 0.3272824798 0.0123652790 3102.3685
|
||
|
|
77 -154.1076988389 0.301E-03 0.3272733192 0.0123689329 3117.6202
|
||
|
|
80 -154.1076743246 0.292E-03 0.3270819984 0.0123673891 3176.7613
|
||
|
|
84 -154.1077770692 0.286E-03 0.3275213227 0.0123902062 3201.1022
|
||
|
|
85 -154.1077389491 0.285E-03 0.3273154217 0.0123828101 3204.7983
|
||
|
|
86 -154.1077460323 0.282E-03 0.3273394202 0.0123843888 3211.6431
|
||
|
|
87 -154.1077743560 0.280E-03 0.3275437553 0.0123878787 3228.0692
|
||
|
|
89 -154.1078094313 0.275E-03 0.3276912015 0.0123955479 3238.5096
|
||
|
|
90 -154.1078068615 0.270E-03 0.3276721159 0.0123949797 3267.8692
|
||
|
|
92 -154.1078008162 0.265E-03 0.3276225141 0.0123949805 3273.9612
|
||
|
|
93 -154.1078182053 0.263E-03 0.3277194647 0.0123982342 3294.0543
|
||
|
|
96 -154.1078516758 0.253E-03 0.3279034900 0.0124042609 3357.8432
|
||
|
|
98 -154.1078621872 0.249E-03 0.3279470681 0.0124065223 3381.8920
|
||
|
|
105 -154.1079304708 0.236E-03 0.3283508637 0.0124179008 3387.4407
|
||
|
|
109 -154.1078657092 0.236E-03 0.3280627461 0.0124042120 3393.8139
|
||
|
|
110 -154.1078986108 0.236E-03 0.3282354883 0.0124109918 3408.5142
|
||
|
|
111 -154.1078717574 0.236E-03 0.3281010701 0.0124057928 3437.1942
|
||
|
|
113 -154.1078363220 0.234E-03 0.3279528278 0.0123970416 3473.2224
|
||
|
|
117 -154.1078225313 0.231E-03 0.3278573552 0.0123952400 3500.5185
|
||
|
|
120 -154.1078362341 0.227E-03 0.3279378481 0.0123982825 3504.3723
|
||
|
|
122 -154.1078250682 0.223E-03 0.3278978363 0.0123961974 3519.9682
|
||
|
|
123 -154.1078565974 0.223E-03 0.3280664479 0.0124021335 3533.5104
|
||
|
|
124 -154.1078403819 0.222E-03 0.3279648548 0.0123994984 3546.2644
|
||
|
|
125 -154.1078374601 0.220E-03 0.3279386399 0.0123991137 3606.2436
|
||
|
|
126 -154.1078601474 0.218E-03 0.3280572184 0.0124034752 3607.8804
|
||
|
|
127 -154.1078774636 0.217E-03 0.3281448278 0.0124069593 3610.1902
|
||
|
|
128 -154.1078636174 0.215E-03 0.3280843078 0.0124038766 3633.1723
|
||
|
|
129 -154.1078544015 0.214E-03 0.3280226651 0.0124022236 3646.5212
|
||
|
|
134 -154.1077738663 0.215E-03 0.3275643737 0.0123873151 3653.4638
|
||
|
|
136 -154.1077647669 0.210E-03 0.3275491518 0.0123839128 3679.1682
|
||
|
|
138 -154.1077659016 0.207E-03 0.3275845761 0.0123832067 3743.3703
|
||
|
|
143 -154.1077344552 0.202E-03 0.3274633330 0.0123753973 3768.6962
|
||
|
|
145 -154.1077167205 0.200E-03 0.3273453544 0.0123727549 3771.9792
|
||
|
|
147 -154.1077364179 0.201E-03 0.3274623089 0.0123760666 3787.9092
|
||
|
|
148 -154.1077413991 0.200E-03 0.3275115921 0.0123762654 3815.8975
|
||
|
|
152 -154.1077773985 0.195E-03 0.3277074202 0.0123837409 3827.5514
|
||
|
|
153 -154.1077907165 0.194E-03 0.3277904036 0.0123858217 3853.1387
|
||
|
|
155 -154.1077986850 0.192E-03 0.3278570129 0.0123866656 3874.2964
|
||
|
|
156 -154.1078241366 0.193E-03 0.3280050703 0.0123910105 3890.6813
|
||
|
|
157 -154.1078223080 0.191E-03 0.3279947268 0.0123908561 3916.3332
|
||
|
|
159 -154.1078144504 0.189E-03 0.3279677469 0.0123887368 3918.6522
|
||
|
|
163 -154.1078281661 0.183E-03 0.3279957093 0.0123926757 3980.3927
|
||
|
|
169 -154.1078634285 0.179E-03 0.3281611170 0.0124004477 4004.7808
|
||
|
|
171 -154.1078715329 0.178E-03 0.3281658601 0.0124033021 4030.0519
|
||
|
|
175 -154.1078781004 0.175E-03 0.3282537270 0.0124026745 4040.4683
|
||
|
|
176 -154.1078891812 0.175E-03 0.3283253838 0.0124042625 4063.3742
|
||
|
|
180 -154.1078914147 0.171E-03 0.3283555188 0.0124043788 4081.7042
|
||
|
|
181 -154.1078967353 0.170E-03 0.3283822984 0.0124053261 4091.0205
|
||
|
|
185 -154.1079113292 0.167E-03 0.3284154485 0.0124094189 4101.3982
|
||
|
|
186 -154.1078898207 0.167E-03 0.3283126372 0.0124049171 4131.5090
|
||
|
|
189 -154.1079015419 0.164E-03 0.3284123737 0.0124059762 4160.4583
|
||
|
|
191 -154.1079154366 0.163E-03 0.3284826594 0.0124089317 4163.2832
|
||
|
|
193 -154.1079224084 0.163E-03 0.3284998643 0.0124108923 4187.8116
|
||
|
|
194 -154.1079280966 0.162E-03 0.3285303688 0.0124119302 4193.9304
|
||
|
|
197 -154.1079034886 0.160E-03 0.3284096158 0.0124068437 4210.9315
|
||
|
|
198 -154.1079088886 0.160E-03 0.3284453144 0.0124076693 4230.1560
|
||
|
|
201 -154.1079169792 0.157E-03 0.3285045744 0.0124085474 4237.5726
|
||
|
|
204 -154.1079530697 0.157E-03 0.3286433835 0.0124170011 4240.3477
|
||
|
|
205 -154.1079405534 0.157E-03 0.3285850097 0.0124144004 4242.9495
|
||
|
|
208 -154.1079204316 0.156E-03 0.3284569995 0.0124112947 4248.6463
|
||
|
|
210 -154.1079280068 0.154E-03 0.3285225558 0.0124119577 4275.8202
|
||
|
|
213 -154.1079134333 0.153E-03 0.3284421013 0.0124091369 4328.4603
|
||
|
|
214 -154.1079289877 0.154E-03 0.3285237912 0.0124120678 4331.5022
|
||
|
|
218 -154.1079484478 0.153E-03 0.3286333040 0.0124156371 4345.1279
|
||
|
|
221 -154.1079921476 0.153E-03 0.3288739934 0.0124236218 4362.0372
|
||
|
|
222 -154.1080111969 0.154E-03 0.3289760800 0.0124273307 4379.2583
|
||
|
|
227 -154.1079845568 0.152E-03 0.3288266956 0.0124224156 4402.3703
|
||
|
|
228 -154.1079824209 0.151E-03 0.3288140157 0.0124220053 4409.6615
|
||
|
|
232 -154.1080368482 0.152E-03 0.3290770820 0.0124331912 4430.7633
|
||
|
|
234 -154.1080422696 0.151E-03 0.3290726051 0.0124352861 4448.1407
|
||
|
|
239 -154.1080285681 0.148E-03 0.3289894259 0.0124329518 4453.1314
|
||
|
|
242 -154.1080410749 0.147E-03 0.3290455344 0.0124357056 4456.4378
|
||
|
|
244 -154.1080328154 0.146E-03 0.3290146803 0.0124336950 4470.1125
|
||
|
|
245 -154.1080528513 0.147E-03 0.3291342302 0.0124371145 4482.5052
|
||
|
|
251 -154.1080784414 0.147E-03 0.3292968261 0.0124411463 4499.1852
|
||
|
|
253 -154.1080672353 0.146E-03 0.3292546961 0.0124384331 4501.9914
|
||
|
|
254 -154.1080748527 0.146E-03 0.3292857941 0.0124401055 4519.1312
|
||
|
|
255 -154.1080759736 0.145E-03 0.3292972494 0.0124401831 4530.8372
|
||
|
|
257 -154.1080295225 0.144E-03 0.3290452213 0.0124313321 4607.5937
|
||
|
|
268 -154.1080477182 0.140E-03 0.3291127742 0.0124359288 4634.6222
|
||
|
|
269 -154.1080362172 0.140E-03 0.3290553915 0.0124336334 4647.7424
|
||
|
|
275 -154.1080884444 0.139E-03 0.3292928448 0.0124451135 4658.8517
|
||
|
|
276 -154.1080819160 0.138E-03 0.3292393870 0.0124445220 4660.2492
|
||
|
|
277 -154.1080689606 0.139E-03 0.3291761275 0.0124418503 4673.5817
|
||
|
|
280 -154.1080645486 0.137E-03 0.3291485494 0.0124411695 4681.8692
|
||
|
|
282 -154.1080685440 0.137E-03 0.3291557123 0.0124422961 4752.3021
|
||
|
|
290 -154.1080647202 0.134E-03 0.3291498010 0.0124414394 4762.4282
|
||
|
|
297 -154.1080714274 0.132E-03 0.3291950365 0.0124426378 4794.1979
|
||
|
|
306 -154.1080913755 0.128E-03 0.3292939134 0.0124467444 4828.3672
|
||
|
|
310 -154.1081087069 0.129E-03 0.3293647418 0.0124507909 4848.2373
|
||
|
|
312 -154.1080965270 0.128E-03 0.3293052906 0.0124483127 4853.2395
|
||
|
|
314 -154.1081178205 0.129E-03 0.3294028049 0.0124528389 4882.6753
|
||
|
|
317 -154.1081266349 0.128E-03 0.3294585006 0.0124542522 4903.4703
|
||
|
|
324 -154.1081458831 0.126E-03 0.3295732064 0.0124576195 4927.5602
|
||
|
|
329 -154.1081389222 0.124E-03 0.3295301495 0.0124564708 4944.2430
|
||
|
|
330 -154.1081452980 0.124E-03 0.3295596511 0.0124577547 4972.8549
|
||
|
|
347 -154.1081671568 0.121E-03 0.3296839625 0.0124616398 4993.5991
|
||
|
|
356 -154.1081576711 0.119E-03 0.3296612445 0.0124589255 5008.3338
|
||
|
|
359 -154.1081551925 0.118E-03 0.3296589355 0.0124581618 5015.1120
|
||
|
|
360 -154.1081526062 0.118E-03 0.3296361435 0.0124579067 5040.6723
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 13873884
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7884916 1.268244
|
||
|
|
# Total weight 0.7884916 1.355894
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.505341 GB ] [ VIRT MEM : 18.336842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24661.615895 s ] [ CPU TIME: 1713011.361729 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9701205
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.505341 GB ] [ VIRT MEM : 18.336842 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24661.636875 s ] [ CPU TIME: 1713011.382603 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9701205
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7943177 1.258942
|
||
|
|
# Total weight 0.7943177 1.345949
|
||
|
|
* Correlation ratio 0.8996970585676923
|
||
|
|
|
||
|
|
Summary at N_det = 9810318
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.19730578 -154.04550959
|
||
|
|
# Excit. (au) 0.00000000 0.15179619
|
||
|
|
# Excit. (eV) 0.00000000 4.13058623
|
||
|
|
# PT2 -0.06048863 0.00011295 -0.06261912 0.00011528
|
||
|
|
# rPT2 -0.05977892 0.00011162 -0.06184895 0.00011387
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25779441 0.00011295 -154.10812871 0.00011528
|
||
|
|
# E+rPT2 -154.25708470 0.00011162 -154.10735854 0.00011387
|
||
|
|
# Excit. (au) 0.00000000 0.00015973 0.14966570 0.00016139
|
||
|
|
# Excit. (eV) 0.00000000 0.00434647 4.07261270 0.00439169
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 9810318
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 421070
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.502689390306485E-012
|
||
|
|
E = -154.197305779296
|
||
|
|
Variance = 0.321661785542627
|
||
|
|
PT norm = 0.108960001945410
|
||
|
|
PT2 = -6.048863462591537E-002
|
||
|
|
rPT2 = -5.977892240009402E-002
|
||
|
|
E+PT2 = -154.257794413921 +/- 1.129459618673912E-004
|
||
|
|
E+rPT2 = -154.257084701696 +/- 1.116207686225746E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.683262973260156E-010
|
||
|
|
E = -154.045509592994
|
||
|
|
Variance = 0.329533043301236
|
||
|
|
PT norm = 0.111590757074459
|
||
|
|
PT2 = -6.261912194772463E-002
|
||
|
|
rPT2 = -6.184894810303225E-002
|
||
|
|
E+PT2 = -154.108128714942 +/- 1.152842835610474E-004
|
||
|
|
E+rPT2 = -154.107358541097 +/- 1.138663630099266E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.151796186301226 4.13058623408055
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149665698979417 4.07261269852752
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149726160598277 4.07425794361990
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.766820184911
|
||
|
|
Vee = 148.652765396648
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.078177228927
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.121262342391
|
||
|
|
Vee = 148.130524443040
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.106656526316
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0648 -154.26838032
|
||
|
|
-0.0701 -154.26540868
|
||
|
|
-0.0770 -154.26476411
|
||
|
|
-0.0869 -154.26418191
|
||
|
|
-0.1032 -154.26409477
|
||
|
|
-0.1284 -154.26377560
|
||
|
|
-0.1607 -154.26396592
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0673 -154.11879741 0.14958292 4.07036009
|
||
|
|
-0.0732 -154.11697236 0.14843632 4.03915955
|
||
|
|
-0.0799 -154.11674415 0.14801996 4.02782987
|
||
|
|
-0.0885 -154.11669975 0.14748216 4.01319548
|
||
|
|
-0.1016 -154.11717143 0.14692334 3.99798916
|
||
|
|
-0.1248 -154.11703466 0.14674093 3.99302578
|
||
|
|
-0.1717 -154.11600218 0.14796374 4.02630009
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1582866
|
||
|
|
* Number of unique alpha determinants 1582866
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.373165 GB ] [ VIRT MEM : 24.075062 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27196.739512 s ] [ CPU TIME: 1889155.556849 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 23574021
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 35.94010194763541
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1958900543 0.000635 0.239E-02 -154.0438944466 0.000456 0.277E-02
|
||
|
|
2 -154.2050192812 0.000051 0.314E-03 -154.0540423210 0.000035 0.363E-03
|
||
|
|
3 -154.2053746837 0.000010 0.389E-04 -154.0544867938 0.000007 0.506E-04
|
||
|
|
4 -154.2054322171 0.000002 0.316E-05 -154.0545572168 0.000001 0.727E-05
|
||
|
|
5 -154.2054400392 0.000000 0.760E-06 -154.0545699245 0.000000 0.203E-05
|
||
|
|
6 -154.2054416853 0.000000 0.145E-06 -154.0545738558 0.000000 0.520E-06
|
||
|
|
7 -154.2054420953 0.000000 0.336E-07 -154.0545751032 0.000000 0.131E-06
|
||
|
|
8 -154.2054421867 0.000000 0.815E-08 -154.0545754222 0.000000 0.309E-07
|
||
|
|
9 -154.2054422075 0.000000 0.217E-08 -154.0545755010 0.000000 0.889E-08
|
||
|
|
10 -154.2054422126 0.000000 0.541E-09 -154.0545755219 0.000000 0.228E-08
|
||
|
|
11 -154.2054422139 0.000000 0.128E-09 -154.0545755275 0.000000 0.676E-09
|
||
|
|
12 -154.2054422142 0.000000 0.293E-10 -154.0545755291 0.000000 0.206E-09
|
||
|
|
13 -154.2054422143 0.000000 0.631E-11 -154.0545755296 0.000000 0.606E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.345955 GB ] [ VIRT MEM : 51.113148 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60086.474071 s ] [ CPU TIME: 4164718.562832 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.175716 GB ] [ VIRT MEM : 23.888031 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60089.306612 s ] [ CPU TIME: 4164727.270409 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2054422143242
|
||
|
|
* S^2 of state 1 0.2944212893607630E-11
|
||
|
|
* Energy of state 2 -154.0545755296091
|
||
|
|
* S^2 of state 2 0.2443511851671421E-09
|
||
|
|
* Saved determinants 23574021
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7943177 1.258942
|
||
|
|
# Total weight 0.7943177 1.346861
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.164776 GB ] [ VIRT MEM : 22.425617 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60456.023098 s ] [ CPU TIME: 4168498.244566 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23336079
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.164776 GB ] [ VIRT MEM : 22.425617 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60456.085042 s ] [ CPU TIME: 4168502.591772 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23336079
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2054422143242
|
||
|
|
* PT2 Energy denominator -154.0545755296091
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.039295 GB ] [ VIRT MEM : 30.313641 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60478.255322 s ] [ CPU TIME: 4169332.688054 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22969627
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.039295 GB ] [ VIRT MEM : 30.313641 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60478.302877 s ] [ CPU TIME: 4169332.735439 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22969627
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 23232579
|
||
|
|
* Number of fragmented tasks 6984
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 33.46434038240463
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2597931404 0.213E-02 0.2957393106 0.0103974926 1285.0860
|
||
|
|
4 -154.2597443050 0.151E-02 0.2963709390 0.0103609342 1455.1590
|
||
|
|
5 -154.2592993405 0.123E-02 0.2946237084 0.0102619455 1688.4611
|
||
|
|
6 -154.2600991588 0.145E-02 0.2989663403 0.0104099764 1909.5711
|
||
|
|
7 -154.2604983610 0.128E-02 0.3014588682 0.0104789551 2006.3975
|
||
|
|
8 -154.2598566736 0.140E-02 0.2975626814 0.0103736460 2301.2831
|
||
|
|
9 -154.2597029452 0.126E-02 0.2969338346 0.0103398470 2421.7761
|
||
|
|
10 -154.2597449415 0.106E-02 0.2970679621 0.0103511739 2548.8466
|
||
|
|
12 -154.2602542113 0.101E-02 0.2995765079 0.0104583126 2643.9562
|
||
|
|
14 -154.2600414680 0.846E-03 0.2988529221 0.0104043672 2922.8252
|
||
|
|
18 -154.2599315010 0.639E-03 0.2986776824 0.0103681518 2964.6743
|
||
|
|
19 -154.2597001121 0.648E-03 0.2972914366 0.0103294003 3074.4466
|
||
|
|
20 -154.2596202440 0.598E-03 0.2969273436 0.0103133774 3240.4155
|
||
|
|
23 -154.2600894168 0.567E-03 0.2993626743 0.0104055407 3288.4450
|
||
|
|
24 -154.2601042476 0.543E-03 0.2992847343 0.0104127098 3388.9599
|
||
|
|
27 -154.2601040494 0.506E-03 0.2991309349 0.0104179065 3616.1600
|
||
|
|
29 -154.2600668230 0.511E-03 0.2988740773 0.0104131031 3746.3548
|
||
|
|
30 -154.2599770095 0.501E-03 0.2983268515 0.0103982356 3825.5999
|
||
|
|
31 -154.2600313424 0.476E-03 0.2984597162 0.0104145716 3856.2670
|
||
|
|
33 -154.2599356817 0.486E-03 0.2977189575 0.0104032035 3934.6957
|
||
|
|
34 -154.2599060978 0.473E-03 0.2974820053 0.0103998963 4056.2872
|
||
|
|
35 -154.2598339771 0.459E-03 0.2971610921 0.0103841291 4104.2065
|
||
|
|
38 -154.2600570923 0.440E-03 0.2984649985 0.0104223718 4249.7515
|
||
|
|
41 -154.2600092779 0.424E-03 0.2979223651 0.0104231463 4316.2521
|
||
|
|
42 -154.2599062969 0.426E-03 0.2973267205 0.0104045328 4324.9931
|
||
|
|
43 -154.2599515443 0.417E-03 0.2976241651 0.0104113763 4344.2290
|
||
|
|
44 -154.2599607895 0.408E-03 0.2976169418 0.0104147049 4358.2321
|
||
|
|
45 -154.2600119290 0.399E-03 0.2979328965 0.0104229589 4400.0884
|
||
|
|
47 -154.2598740236 0.396E-03 0.2972166805 0.0103971541 4447.8771
|
||
|
|
48 -154.2598315544 0.397E-03 0.2969622107 0.0103902011 4553.9680
|
||
|
|
54 -154.2597390291 0.374E-03 0.2964486217 0.0103723528 4603.7220
|
||
|
|
55 -154.2597483288 0.367E-03 0.2965360805 0.0103732179 4712.0088
|
||
|
|
62 -154.2596552760 0.326E-03 0.2960697797 0.0103553611 4836.9433
|
||
|
|
68 -154.2594447250 0.317E-03 0.2947674524 0.0103199611 4886.9328
|
||
|
|
70 -154.2594658860 0.309E-03 0.2949594760 0.0103217789 4898.7880
|
||
|
|
74 -154.2595091490 0.302E-03 0.2951478605 0.0103306951 4996.9582
|
||
|
|
78 -154.2594996212 0.302E-03 0.2950668544 0.0103288906 5008.8290
|
||
|
|
79 -154.2594630210 0.301E-03 0.2948284912 0.0103230802 5014.7016
|
||
|
|
80 -154.2594817285 0.298E-03 0.2949448553 0.0103257419 5058.2559
|
||
|
|
82 -154.2594795208 0.290E-03 0.2949537195 0.0103248203 5097.6458
|
||
|
|
84 -154.2594857688 0.284E-03 0.2949812511 0.0103258011 5216.3802
|
||
|
|
89 -154.2594940097 0.270E-03 0.2950841997 0.0103253279 5314.0579
|
||
|
|
95 -154.2595109019 0.254E-03 0.2951933685 0.0103273762 5320.6761
|
||
|
|
96 -154.2595092648 0.252E-03 0.2951610762 0.0103278521 5388.5741
|
||
|
|
100 -154.2594280604 0.251E-03 0.2945717875 0.0103168597 5479.0705
|
||
|
|
104 -154.2594614460 0.240E-03 0.2947771252 0.0103229337 5565.2113
|
||
|
|
105 -154.2594686878 0.238E-03 0.2947990794 0.0103247020 5587.4621
|
||
|
|
114 -154.2594593786 0.231E-03 0.2946959866 0.0103239500 5638.7151
|
||
|
|
115 -154.2594554146 0.229E-03 0.2946957390 0.0103224117 5650.6057
|
||
|
|
118 -154.2594304617 0.223E-03 0.2945414823 0.0103180144 5709.5379
|
||
|
|
120 -154.2594085963 0.220E-03 0.2944055258 0.0103143246 5747.2814
|
||
|
|
123 -154.2593841335 0.218E-03 0.2942697199 0.0103097707 5793.2813
|
||
|
|
124 -154.2593870760 0.217E-03 0.2942763617 0.0103107049 5845.3815
|
||
|
|
126 -154.2593471576 0.215E-03 0.2940244128 0.0103043459 5875.7760
|
||
|
|
128 -154.2593315982 0.213E-03 0.2939165630 0.0103020006 5914.7575
|
||
|
|
129 -154.2593302409 0.211E-03 0.2939220621 0.0103013324 5935.9551
|
||
|
|
135 -154.2592716208 0.205E-03 0.2936125856 0.0102900142 5995.8064
|
||
|
|
136 -154.2592806348 0.203E-03 0.2936661770 0.0102915552 5999.5144
|
||
|
|
137 -154.2592429195 0.205E-03 0.2934346227 0.0102852215 6010.3862
|
||
|
|
139 -154.2592544736 0.204E-03 0.2934649484 0.0102887035 6099.4110
|
||
|
|
142 -154.2592648809 0.200E-03 0.2934925542 0.0102913981 6117.1490
|
||
|
|
143 -154.2592510987 0.199E-03 0.2934430235 0.0102882437 6140.8839
|
||
|
|
144 -154.2592227052 0.200E-03 0.2932856595 0.0102830551 6147.8212
|
||
|
|
146 -154.2591971795 0.198E-03 0.2931624799 0.0102777891 6160.5313
|
||
|
|
147 -154.2592156182 0.197E-03 0.2932608062 0.0102812668 6171.2655
|
||
|
|
148 -154.2592285363 0.196E-03 0.2933207771 0.0102839542 6194.0052
|
||
|
|
152 -154.2592149427 0.192E-03 0.2932608555 0.0102811913 6215.9831
|
||
|
|
153 -154.2591898262 0.192E-03 0.2931217200 0.0102765442 6313.7284
|
||
|
|
154 -154.2591748362 0.192E-03 0.2930524631 0.0102734586 6330.4633
|
||
|
|
157 -154.2591319052 0.189E-03 0.2928071519 0.0102656948 6342.8160
|
||
|
|
158 -154.2591353581 0.188E-03 0.2928270008 0.0102663142 6446.6930
|
||
|
|
163 -154.2591467984 0.187E-03 0.2929093021 0.0102679115 6467.3152
|
||
|
|
165 -154.2591434164 0.185E-03 0.2928752545 0.0102676957 6496.9555
|
||
|
|
167 -154.2591529747 0.183E-03 0.2929375774 0.0102692875 6609.1679
|
||
|
|
175 -154.2591411323 0.177E-03 0.2927860463 0.0102699393 6643.2474
|
||
|
|
177 -154.2591167269 0.175E-03 0.2926210786 0.0102662337 6679.4875
|
||
|
|
181 -154.2591032007 0.174E-03 0.2925720760 0.0102626216 6687.7761
|
||
|
|
185 -154.2590804202 0.173E-03 0.2923657332 0.0102607744 6727.5720
|
||
|
|
186 -154.2590754813 0.172E-03 0.2923276134 0.0102602200 6745.2786
|
||
|
|
188 -154.2590555609 0.171E-03 0.2922142282 0.0102566825 6760.8193
|
||
|
|
190 -154.2590223146 0.169E-03 0.2920001266 0.0102515313 6763.7003
|
||
|
|
191 -154.2590267362 0.168E-03 0.2920267910 0.0102522558 6874.8991
|
||
|
|
192 -154.2590226392 0.167E-03 0.2919936032 0.0102518166 6876.5733
|
||
|
|
201 -154.2589823313 0.163E-03 0.2917737212 0.0102443142 6976.8960
|
||
|
|
207 -154.2589584555 0.160E-03 0.2915750283 0.0102419057 6985.0183
|
||
|
|
213 -154.2589162727 0.157E-03 0.2913401277 0.0102341096 7032.3315
|
||
|
|
216 -154.2589243243 0.156E-03 0.2913683455 0.0102359851 7130.2357
|
||
|
|
226 -154.2588557120 0.153E-03 0.2909712296 0.0102238045 7165.3288
|
||
|
|
227 -154.2588562188 0.152E-03 0.2909666103 0.0102241086 7196.6288
|
||
|
|
229 -154.2588419106 0.151E-03 0.2908918317 0.0102211745 7214.9624
|
||
|
|
231 -154.2588458091 0.151E-03 0.2909078200 0.0102219886 7294.5757
|
||
|
|
244 -154.2588918190 0.145E-03 0.2911496831 0.0102305802 7359.7000
|
||
|
|
247 -154.2589120225 0.144E-03 0.2912689494 0.0102340139 7374.1952
|
||
|
|
255 -154.2589337461 0.141E-03 0.2913820738 0.0102382740 7378.6444
|
||
|
|
258 -154.2589350269 0.140E-03 0.2914069469 0.0102379061 7436.6089
|
||
|
|
259 -154.2589252498 0.139E-03 0.2913559175 0.0102359437 7445.5441
|
||
|
|
263 -154.2589171766 0.138E-03 0.2913128431 0.0102344355 7474.2143
|
||
|
|
266 -154.2589152687 0.136E-03 0.2913085808 0.0102338846 7555.6513
|
||
|
|
271 -154.2588606067 0.136E-03 0.2910330015 0.0102229486 7614.2650
|
||
|
|
275 -154.2588805604 0.135E-03 0.2911415187 0.0102266443 7650.5473
|
||
|
|
281 -154.2588853696 0.133E-03 0.2911481151 0.0102281897 7661.8748
|
||
|
|
284 -154.2588748140 0.132E-03 0.2911053404 0.0102255227 7698.7130
|
||
|
|
293 -154.2588691383 0.129E-03 0.2910749296 0.0102245084 7753.5399
|
||
|
|
297 -154.2588639866 0.128E-03 0.2910285684 0.0102240196 7777.5061
|
||
|
|
299 -154.2588597979 0.127E-03 0.2910103367 0.0102231295 7847.6401
|
||
|
|
310 -154.2588546044 0.126E-03 0.2909648709 0.0102224896 7872.5510
|
||
|
|
311 -154.2588507173 0.125E-03 0.2909488058 0.0102215726 7906.7052
|
||
|
|
316 -154.2588494985 0.125E-03 0.2909399783 0.0102214468 7908.5080
|
||
|
|
317 -154.2588462749 0.124E-03 0.2909206194 0.0102208925 7919.5964
|
||
|
|
319 -154.2588616510 0.124E-03 0.2910130672 0.0102234275 7927.0582
|
||
|
|
320 -154.2588591505 0.124E-03 0.2910003048 0.0102229227 8014.0171
|
||
|
|
329 -154.2588369792 0.121E-03 0.2909231073 0.0102175597 8020.8061
|
||
|
|
331 -154.2588359368 0.120E-03 0.2909348740 0.0102169294 8041.9220
|
||
|
|
333 -154.2588326582 0.120E-03 0.2909022889 0.0102167188 8045.7412
|
||
|
|
346 -154.2588611379 0.118E-03 0.2910397039 0.0102226696 8149.5643
|
||
|
|
351 -154.2588581196 0.117E-03 0.2910348440 0.0102218212 8185.9560
|
||
|
|
359 -154.2588618464 0.117E-03 0.2910589841 0.0102225581 8201.1940
|
||
|
|
363 -154.2588718620 0.116E-03 0.2911159860 0.0102243835 8249.4447
|
||
|
|
369 -154.2588510862 0.116E-03 0.2910057031 0.0102204796 8253.3367
|
||
|
|
373 -154.2588452252 0.115E-03 0.2909782484 0.0102192753 8258.2180
|
||
|
|
374 -154.2588386935 0.115E-03 0.2909438486 0.0102179879 8260.6871
|
||
|
|
375 -154.2588429871 0.114E-03 0.2909671291 0.0102188145 8293.5707
|
||
|
|
379 -154.2588388624 0.113E-03 0.2909520714 0.0102178168 8328.7058
|
||
|
|
382 -154.2588343843 0.113E-03 0.2909240809 0.0102171228 8365.9567
|
||
|
|
387 -154.2588248421 0.111E-03 0.2908769695 0.0102151402 8449.3660
|
||
|
|
394 -154.2588186421 0.109E-03 0.2908503312 0.0102136240 8551.9031
|
||
|
|
410 -154.2588250882 0.106E-03 0.2908709279 0.0102153240 8599.0282
|
||
|
|
411 -154.2588323841 0.106E-03 0.2909143183 0.0102166059 8662.2265
|
||
|
|
436 -154.2588434358 0.104E-03 0.2909777163 0.0102185286 8663.3983
|
||
|
|
441 -154.2588401475 0.104E-03 0.2909714439 0.0102175748 8690.4270
|
||
|
|
454 -154.2588418466 0.102E-03 0.2909669876 0.0102182469 8726.7368
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.037426 GB ] [ VIRT MEM : 34.753796 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 69295.521858 s ] [ CPU TIME: 4789600.599466 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23096253
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.037426 GB ] [ VIRT MEM : 34.753796 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 69295.571261 s ] [ CPU TIME: 4789600.648693 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23096253
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 23420061
|
||
|
|
* Number of fragmented tasks 8986
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 33.47060008835047
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1106861707 0.967E-03 0.3022753333 0.0108733692 1485.0479
|
||
|
|
4 -154.1098058385 0.116E-02 0.2974787270 0.0107034706 1789.7475
|
||
|
|
5 -154.1092319997 0.115E-02 0.2935483307 0.0106252519 2082.2385
|
||
|
|
6 -154.1090981426 0.852E-03 0.2927717224 0.0105968923 2254.6545
|
||
|
|
7 -154.1094619845 0.809E-03 0.2950323322 0.0106533868 2546.8195
|
||
|
|
8 -154.1099625202 0.976E-03 0.2974878628 0.0107660221 2727.8255
|
||
|
|
9 -154.1097137031 0.848E-03 0.2964793359 0.0107065818 2956.0544
|
||
|
|
10 -154.1097850563 0.751E-03 0.2972923732 0.0107065479 3016.8315
|
||
|
|
12 -154.1092429158 0.678E-03 0.2943312923 0.0106086686 3104.8295
|
||
|
|
14 -154.1094056421 0.592E-03 0.2957026337 0.0106265199 3293.8496
|
||
|
|
15 -154.1093458491 0.551E-03 0.2951262066 0.0106235955 3342.8705
|
||
|
|
16 -154.1092489931 0.524E-03 0.2948650876 0.0105965123 3369.3996
|
||
|
|
17 -154.1092670437 0.497E-03 0.2953052607 0.0105878464 3431.2115
|
||
|
|
18 -154.1092560962 0.468E-03 0.2952414476 0.0105866318 3612.9995
|
||
|
|
19 -154.1093342204 0.458E-03 0.2955090270 0.0106063886 3725.3353
|
||
|
|
20 -154.1093808466 0.437E-03 0.2957393159 0.0106175063 3805.3565
|
||
|
|
21 -154.1093170403 0.420E-03 0.2954191550 0.0106044290 3832.8441
|
||
|
|
22 -154.1091852208 0.427E-03 0.2948395102 0.0105769481 3917.4515
|
||
|
|
24 -154.1091882937 0.398E-03 0.2949383306 0.0105752693 4176.3435
|
||
|
|
27 -154.1092460947 0.365E-03 0.2951303931 0.0105901882 4260.2555
|
||
|
|
28 -154.1091789193 0.374E-03 0.2948679399 0.0105733338 4354.1365
|
||
|
|
29 -154.1091524966 0.362E-03 0.2945808864 0.0105737277 4519.5135
|
||
|
|
30 -154.1091824134 0.354E-03 0.2946654323 0.0105817280 4692.3935
|
||
|
|
32 -154.1093567218 0.399E-03 0.2955707291 0.0106163455 4804.3606
|
||
|
|
33 -154.1093222047 0.388E-03 0.2954634538 0.0106071705 4908.1316
|
||
|
|
34 -154.1092639150 0.378E-03 0.2951896109 0.0105952524 5063.9425
|
||
|
|
36 -154.1092322733 0.378E-03 0.2952083998 0.0105825172 5146.1046
|
||
|
|
38 -154.1094107507 0.367E-03 0.2961108441 0.0106191887 5147.3115
|
||
|
|
39 -154.1092702996 0.385E-03 0.2953516675 0.0105931488 5184.0335
|
||
|
|
40 -154.1092767508 0.379E-03 0.2953196411 0.0105960308 5221.9895
|
||
|
|
41 -154.1092237457 0.373E-03 0.2950589330 0.0105849526 5292.3545
|
||
|
|
42 -154.1093787579 0.396E-03 0.2958513851 0.0106158432 5401.4103
|
||
|
|
43 -154.1094128741 0.382E-03 0.2960114912 0.0106234317 5519.9239
|
||
|
|
45 -154.1094970087 0.380E-03 0.2963315026 0.0106441580 5595.3216
|
||
|
|
47 -154.1096286169 0.376E-03 0.2969632634 0.0106721849 5609.7445
|
||
|
|
48 -154.1095336660 0.363E-03 0.2965037424 0.0106513567 5661.0905
|
||
|
|
49 -154.1094921491 0.358E-03 0.2963029480 0.0106430839 5701.7068
|
||
|
|
50 -154.1094590093 0.352E-03 0.2961634680 0.0106355766 5768.7725
|
||
|
|
51 -154.1094438552 0.342E-03 0.2961116129 0.0106313799 5860.2196
|
||
|
|
55 -154.1092700784 0.332E-03 0.2951998375 0.0105975774 5875.5806
|
||
|
|
56 -154.1093599515 0.323E-03 0.2957134721 0.0106131672 5949.1030
|
||
|
|
58 -154.1094639435 0.323E-03 0.2963320567 0.0106314235 6044.3055
|
||
|
|
60 -154.1095254079 0.322E-03 0.2966720963 0.0106425386 6091.4275
|
||
|
|
68 -154.1096788324 0.293E-03 0.2974759437 0.0106728995 6130.4205
|
||
|
|
69 -154.1096377254 0.291E-03 0.2972601538 0.0106650560 6164.5185
|
||
|
|
71 -154.1095824863 0.286E-03 0.2968631153 0.0106580878 6190.5485
|
||
|
|
73 -154.1095720390 0.284E-03 0.2968051409 0.0106566309 6218.4580
|
||
|
|
74 -154.1095651143 0.281E-03 0.2967299566 0.0106564420 6245.9805
|
||
|
|
75 -154.1095676253 0.277E-03 0.2967546819 0.0106565925 6301.1035
|
||
|
|
76 -154.1095485245 0.274E-03 0.2966763320 0.0106522983 6314.0006
|
||
|
|
78 -154.1096251556 0.275E-03 0.2971095194 0.0106667154 6399.2779
|
||
|
|
80 -154.1096199982 0.269E-03 0.2971767351 0.0106628280 6478.2015
|
||
|
|
82 -154.1096330334 0.264E-03 0.2972614756 0.0106652963 6510.4538
|
||
|
|
84 -154.1096095391 0.259E-03 0.2971495530 0.0106605332 6549.6276
|
||
|
|
85 -154.1096096219 0.257E-03 0.2971310605 0.0106612067 6600.3363
|
||
|
|
89 -154.1096610884 0.255E-03 0.2974881842 0.0106682818 6605.4575
|
||
|
|
90 -154.1096500478 0.252E-03 0.2974445672 0.0106658165 6628.8425
|
||
|
|
91 -154.1096565395 0.249E-03 0.2974856359 0.0106668483 6663.5155
|
||
|
|
92 -154.1096596813 0.247E-03 0.2974833507 0.0106679024 6696.0326
|
||
|
|
93 -154.1096685250 0.244E-03 0.2975143831 0.0106699745 6751.1845
|
||
|
|
95 -154.1097482581 0.247E-03 0.2979178308 0.0106857517 6775.8205
|
||
|
|
97 -154.1097061648 0.246E-03 0.2977378525 0.0106760276 6812.8825
|
||
|
|
98 -154.1096848421 0.244E-03 0.2976582093 0.0106710171 6816.1345
|
||
|
|
100 -154.1096838381 0.240E-03 0.2976688460 0.0106703947 6837.4105
|
||
|
|
101 -154.1096694611 0.235E-03 0.2975191974 0.0106702786 6873.1323
|
||
|
|
104 -154.1096845353 0.230E-03 0.2976532923 0.0106715199 6935.5135
|
||
|
|
105 -154.1096984006 0.228E-03 0.2977862034 0.0106725979 6947.6893
|
||
|
|
107 -154.1097538804 0.227E-03 0.2981133556 0.0106823742 6961.0385
|
||
|
|
109 -154.1097604275 0.222E-03 0.2981381273 0.0106838553 7003.2301
|
||
|
|
110 -154.1097277308 0.222E-03 0.2979703526 0.0106773786 7027.4760
|
||
|
|
111 -154.1097504334 0.221E-03 0.2981077009 0.0106813090 7068.7688
|
||
|
|
112 -154.1097645846 0.220E-03 0.2981964879 0.0106834659 7111.5750
|
||
|
|
113 -154.1097120299 0.224E-03 0.2978818354 0.0106743196 7116.1261
|
||
|
|
114 -154.1097390541 0.224E-03 0.2979907840 0.0106805349 7146.5136
|
||
|
|
118 -154.1096972183 0.222E-03 0.2977548715 0.0106727335 7150.5581
|
||
|
|
119 -154.1096967060 0.220E-03 0.2977585966 0.0106723719 7164.9046
|
||
|
|
120 -154.1096955756 0.218E-03 0.2977119975 0.0106733345 7227.4247
|
||
|
|
123 -154.1096395727 0.216E-03 0.2974264927 0.0106621958 7255.4338
|
||
|
|
124 -154.1096036768 0.217E-03 0.2972286057 0.0106555122 7337.9858
|
||
|
|
125 -154.1096471565 0.220E-03 0.2974579423 0.0106638669 7350.9543
|
||
|
|
126 -154.1096553094 0.219E-03 0.2975350161 0.0106643843 7389.2693
|
||
|
|
127 -154.1096374833 0.218E-03 0.2974407982 0.0106610643 7400.2195
|
||
|
|
128 -154.1096304055 0.216E-03 0.2974081763 0.0106595153 7419.0145
|
||
|
|
129 -154.1096380333 0.214E-03 0.2974818446 0.0106598305 7482.7465
|
||
|
|
134 -154.1096230860 0.207E-03 0.2973735099 0.0106585504 7520.2556
|
||
|
|
135 -154.1096029830 0.206E-03 0.2972489133 0.0106554302 7531.8545
|
||
|
|
136 -154.1095872608 0.205E-03 0.2971519158 0.0106526855 7611.3796
|
||
|
|
139 -154.1095301367 0.205E-03 0.2968449540 0.0106413603 7625.2427
|
||
|
|
141 -154.1095628366 0.203E-03 0.2969995541 0.0106481278 7727.2686
|
||
|
|
146 -154.1095049081 0.201E-03 0.2966829394 0.0106375141 7729.3614
|
||
|
|
147 -154.1095020063 0.202E-03 0.2966979118 0.0106361813 7767.8005
|
||
|
|
148 -154.1094773800 0.202E-03 0.2965461850 0.0106321443 7792.6624
|
||
|
|
150 -154.1094654778 0.200E-03 0.2965033226 0.0106292418 7794.8165
|
||
|
|
151 -154.1094437459 0.199E-03 0.2963792251 0.0106252233 7874.0975
|
||
|
|
152 -154.1094479861 0.198E-03 0.2963883706 0.0106264303 7936.3115
|
||
|
|
155 -154.1094229322 0.196E-03 0.2962990987 0.0106208311 7957.2727
|
||
|
|
157 -154.1094144512 0.194E-03 0.2962500005 0.0106191428 7969.3338
|
||
|
|
158 -154.1094054638 0.193E-03 0.2962257081 0.0106167331 7989.0945
|
||
|
|
159 -154.1094136442 0.192E-03 0.2962335284 0.0106194721 8126.5526
|
||
|
|
165 -154.1094116320 0.190E-03 0.2961941382 0.0106194461 8177.1733
|
||
|
|
167 -154.1094089428 0.189E-03 0.2961489046 0.0106199292 8205.1180
|
||
|
|
170 -154.1094212387 0.186E-03 0.2962423296 0.0106216542 8232.7822
|
||
|
|
171 -154.1094276721 0.185E-03 0.2962791196 0.0106228266 8267.3968
|
||
|
|
172 -154.1094204784 0.184E-03 0.2962352040 0.0106215875 8284.2477
|
||
|
|
174 -154.1094163184 0.182E-03 0.2962270527 0.0106202077 8313.9832
|
||
|
|
175 -154.1094228442 0.181E-03 0.2962590773 0.0106215025 8348.2555
|
||
|
|
176 -154.1094463485 0.182E-03 0.2963698487 0.0106264882 8373.7125
|
||
|
|
177 -154.1094503656 0.181E-03 0.2964038236 0.0106267640 8388.0357
|
||
|
|
181 -154.1094510150 0.177E-03 0.2963966645 0.0106274416 8436.1301
|
||
|
|
186 -154.1094426936 0.174E-03 0.2963528434 0.0106257745 8484.7967
|
||
|
|
188 -154.1094421615 0.173E-03 0.2963789309 0.0106249685 8537.2346
|
||
|
|
191 -154.1093938827 0.171E-03 0.2961021569 0.0106164615 8571.7756
|
||
|
|
192 -154.1093906600 0.170E-03 0.2960739475 0.0106161367 8606.8145
|
||
|
|
194 -154.1094070445 0.170E-03 0.2961528662 0.0106192601 8611.4845
|
||
|
|
197 -154.1094278258 0.169E-03 0.2962640838 0.0106230580 8633.2855
|
||
|
|
198 -154.1094089228 0.169E-03 0.2961626012 0.0106193837 8663.6502
|
||
|
|
199 -154.1093857088 0.167E-03 0.2960048864 0.0106162599 8689.8685
|
||
|
|
201 -154.1094043067 0.167E-03 0.2961059017 0.0106195621 8745.6544
|
||
|
|
206 -154.1094621075 0.167E-03 0.2964138625 0.0106306483 8778.2041
|
||
|
|
210 -154.1094483865 0.166E-03 0.2963319500 0.0106284995 8894.4307
|
||
|
|
220 -154.1094541083 0.161E-03 0.2963298102 0.0106303720 8908.7864
|
||
|
|
221 -154.1094652237 0.161E-03 0.2963949020 0.0106322834 8961.8526
|
||
|
|
223 -154.1094681048 0.160E-03 0.2964161618 0.0106326172 8978.2095
|
||
|
|
226 -154.1094922948 0.159E-03 0.2965578682 0.0106367099 9059.6277
|
||
|
|
230 -154.1094598307 0.157E-03 0.2964006593 0.0106300935 9065.4810
|
||
|
|
232 -154.1094513632 0.157E-03 0.2963566569 0.0106284020 9073.6165
|
||
|
|
233 -154.1094615305 0.157E-03 0.2963941527 0.0106308548 9094.2145
|
||
|
|
234 -154.1094573983 0.155E-03 0.2963055659 0.0106320824 9179.6745
|
||
|
|
235 -154.1094752246 0.156E-03 0.2964057596 0.0106353447 9219.0957
|
||
|
|
242 -154.1094678752 0.153E-03 0.2963604706 0.0106340909 9221.5122
|
||
|
|
245 -154.1094764607 0.152E-03 0.2964323856 0.0106348814 9268.1065
|
||
|
|
248 -154.1094511582 0.151E-03 0.2962796563 0.0106304619 9282.1535
|
||
|
|
250 -154.1094590059 0.151E-03 0.2963125798 0.0106322588 9289.7150
|
||
|
|
253 -154.1094365764 0.149E-03 0.2961699995 0.0106286189 9322.2988
|
||
|
|
254 -154.1094444402 0.149E-03 0.2961955662 0.0106306005 9360.2756
|
||
|
|
256 -154.1094412306 0.148E-03 0.2961931795 0.0106295540 9421.1578
|
||
|
|
260 -154.1094498136 0.147E-03 0.2962300233 0.0106316322 9482.8175
|
||
|
|
264 -154.1094622375 0.147E-03 0.2962879116 0.0106342648 9515.9035
|
||
|
|
268 -154.1094663336 0.146E-03 0.2963153408 0.0106347972 9552.4655
|
||
|
|
269 -154.1094573603 0.146E-03 0.2962621250 0.0106333242 9566.9205
|
||
|
|
272 -154.1094327437 0.146E-03 0.2961493371 0.0106280008 9596.2717
|
||
|
|
275 -154.1094167169 0.145E-03 0.2960587227 0.0106252434 9678.4796
|
||
|
|
284 -154.1094299049 0.141E-03 0.2961463900 0.0106274177 9742.0196
|
||
|
|
288 -154.1094178932 0.140E-03 0.2960966477 0.0106244369 9849.9090
|
||
|
|
293 -154.1093951954 0.140E-03 0.2959672808 0.0106203454 9858.9448
|
||
|
|
297 -154.1093680950 0.139E-03 0.2958211530 0.0106152005 9866.0476
|
||
|
|
299 -154.1093796088 0.139E-03 0.2958865202 0.0106172750 9875.3168
|
||
|
|
300 -154.1093910602 0.139E-03 0.2959353673 0.0106198175 9893.1241
|
||
|
|
303 -154.1093799522 0.138E-03 0.2958854557 0.0106173169 9902.1529
|
||
|
|
305 -154.1093902270 0.137E-03 0.2959555394 0.0106187486 9911.8250
|
||
|
|
306 -154.1093952644 0.136E-03 0.2959858286 0.0106196573 9925.8945
|
||
|
|
310 -154.1093844929 0.135E-03 0.2959286379 0.0106174145 10059.1591
|
||
|
|
317 -154.1093595416 0.133E-03 0.2957845164 0.0106128882 10092.5445
|
||
|
|
322 -154.1093566476 0.133E-03 0.2957711168 0.0106124254 10094.7666
|
||
|
|
325 -154.1093689813 0.131E-03 0.2958437194 0.0106146134 10099.9760
|
||
|
|
327 -154.1093579309 0.131E-03 0.2957644320 0.0106131458 10120.1836
|
||
|
|
328 -154.1093635359 0.131E-03 0.2958013741 0.0106140537 10128.7007
|
||
|
|
329 -154.1093653350 0.130E-03 0.2958112827 0.0106143556 10176.8035
|
||
|
|
330 -154.1093642136 0.130E-03 0.2957960981 0.0106144364 10246.1245
|
||
|
|
333 -154.1093597819 0.129E-03 0.2957609160 0.0106139487 10250.4532
|
||
|
|
342 -154.1093737907 0.127E-03 0.2957766552 0.0106185730 10279.7180
|
||
|
|
343 -154.1093969086 0.128E-03 0.2958904062 0.0106232608 10325.9946
|
||
|
|
344 -154.1093897490 0.128E-03 0.2958543842 0.0106217806 10400.6585
|
||
|
|
347 -154.1093873894 0.127E-03 0.2958444979 0.0106212702 10464.2176
|
||
|
|
359 -154.1094022091 0.126E-03 0.2959231734 0.0106241934 10484.0374
|
||
|
|
362 -154.1094158962 0.125E-03 0.2960039935 0.0106265845 10508.6885
|
||
|
|
364 -154.1094295318 0.125E-03 0.2960750201 0.0106293855 10510.9376
|
||
|
|
370 -154.1094361448 0.124E-03 0.2961137451 0.0106305108 10531.1911
|
||
|
|
371 -154.1094292443 0.124E-03 0.2960694879 0.0106294089 10624.0684
|
||
|
|
381 -154.1093826329 0.123E-03 0.2958099123 0.0106208163 10759.5325
|
||
|
|
393 -154.1093777570 0.120E-03 0.2958114602 0.0106188381 10787.5285
|
||
|
|
397 -154.1093729465 0.120E-03 0.2957865625 0.0106180006 10811.4675
|
||
|
|
398 -154.1093808499 0.120E-03 0.2958336719 0.0106193642 10814.0809
|
||
|
|
402 -154.1093863837 0.119E-03 0.2958819750 0.0106198941 10834.0414
|
||
|
|
405 -154.1094142095 0.119E-03 0.2960290278 0.0106253248 10866.0242
|
||
|
|
409 -154.1093987552 0.119E-03 0.2959497588 0.0106223648 10896.4415
|
||
|
|
412 -154.1093948071 0.118E-03 0.2959559455 0.0106207612 10930.4166
|
||
|
|
414 -154.1093953108 0.118E-03 0.2959593940 0.0106208395 10935.9334
|
||
|
|
415 -154.1093867334 0.118E-03 0.2959113774 0.0106192369 10943.3305
|
||
|
|
421 -154.1093778018 0.117E-03 0.2958773718 0.0106168138 10952.1436
|
||
|
|
424 -154.1093737239 0.116E-03 0.2958446606 0.0106164088 10965.9545
|
||
|
|
425 -154.1093822131 0.116E-03 0.2958886352 0.0106180695 11019.1855
|
||
|
|
427 -154.1093761934 0.116E-03 0.2958537670 0.0106170304 11066.8645
|
||
|
|
438 -154.1093800385 0.114E-03 0.2959011024 0.0106169205 11079.5194
|
||
|
|
441 -154.1093870743 0.114E-03 0.2959429574 0.0106181878 11178.0018
|
||
|
|
455 -154.1094279699 0.112E-03 0.2961468932 0.0106265869 11196.1671
|
||
|
|
456 -154.1094241533 0.112E-03 0.2961250128 0.0106259085 11253.0267
|
||
|
|
463 -154.1094264466 0.110E-03 0.2961330051 0.0106265458 11289.7835
|
||
|
|
477 -154.1094215006 0.108E-03 0.2960939509 0.0106259818 11348.1444
|
||
|
|
478 -154.1094261163 0.108E-03 0.2961205142 0.0106268041 11410.2349
|
||
|
|
490 -154.1094184252 0.105E-03 0.2960651135 0.0106256641 11411.5043
|
||
|
|
495 -154.1094281687 0.105E-03 0.2961238992 0.0106273172 11413.4741
|
||
|
|
503 -154.1094244378 0.104E-03 0.2960893055 0.0106270276 11415.0277
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 33338700
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7943177 1.258942
|
||
|
|
# Total weight 0.7943177 1.346861
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.012295 GB ] [ VIRT MEM : 30.714199 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80819.875935 s ] [ CPU TIME: 5604238.919899 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23336079
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.012295 GB ] [ VIRT MEM : 30.714199 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80819.926026 s ] [ CPU TIME: 5604238.969813 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23336079
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8213471 1.217512
|
||
|
|
# Total weight 0.8213471 1.302538
|
||
|
|
* Correlation ratio 0.9114770629616875
|
||
|
|
|
||
|
|
Summary at N_det = 23574021
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.20544221 -154.05457553
|
||
|
|
# Excit. (au) 0.00000000 0.15086668
|
||
|
|
# Excit. (eV) 0.00000000 4.10529320
|
||
|
|
# PT2 -0.05340687 0.00010121 -0.05484891 0.00010396
|
||
|
|
# rPT2 -0.05286659 0.00010019 -0.05427216 0.00010286
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25884909 0.00010121 -154.10942444 0.00010396
|
||
|
|
# E+rPT2 -154.25830881 0.00010019 -154.10884769 0.00010286
|
||
|
|
# Excit. (au) 0.00000000 0.00014314 0.14942465 0.00014509
|
||
|
|
# Excit. (eV) 0.00000000 0.00389491 4.06605336 0.00394804
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 23574021
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 918343
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.944212893607630E-012
|
||
|
|
E = -154.205442214324
|
||
|
|
Variance = 0.291002346346391
|
||
|
|
PT norm = 0.101092342672222
|
||
|
|
PT2 = -5.340687139044480E-002
|
||
|
|
rPT2 = -5.286659269538379E-002
|
||
|
|
E+PT2 = -154.258849085715 +/- 1.012117922484034E-004
|
||
|
|
E+rPT2 = -154.258308807020 +/- 1.001879057405984E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.443511851671421E-010
|
||
|
|
E = -154.054575529609
|
||
|
|
Variance = 0.296089305454564
|
||
|
|
PT norm = 0.103087475628692
|
||
|
|
PT2 = -5.484890823742128E-002
|
||
|
|
rPT2 = -5.427215653035233E-002
|
||
|
|
E+PT2 = -154.109424437846 +/- 1.039551108445081E-004
|
||
|
|
E+rPT2 = -154.108847686139 +/- 1.028619935963291E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.150866684715140 4.10529319774284
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149424647868164 4.06605336112838
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.149461120880176 4.06704584272494
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.765082597977
|
||
|
|
Vee = 148.628116387902
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.092952215710
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.146309389479
|
||
|
|
Vee = 148.124178328385
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.128983751444
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0598 -154.26767096
|
||
|
|
-0.0648 -154.26792781
|
||
|
|
-0.0701 -154.26664748
|
||
|
|
-0.0770 -154.26585515
|
||
|
|
-0.0869 -154.26507447
|
||
|
|
-0.1032 -154.26466870
|
||
|
|
-0.1284 -154.26419102
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0618 -154.11951435 0.14815661 4.03154815
|
||
|
|
-0.0673 -154.11925741 0.14867040 4.04552924
|
||
|
|
-0.0732 -154.11823161 0.14841586 4.03860288
|
||
|
|
-0.0799 -154.11771083 0.14814432 4.03121398
|
||
|
|
-0.0885 -154.11738895 0.14768552 4.01872938
|
||
|
|
-0.1016 -154.11750917 0.14715953 4.00441639
|
||
|
|
-0.1248 -154.11727424 0.14691678 3.99781078
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 2914095
|
||
|
|
* Number of unique alpha determinants 2914095
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.130947 GB ] [ VIRT MEM : 43.198868 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 94314.235474 s ] [ CPU TIME: 6535125.011311 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 56148453
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 83.07307974994183
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1891555020 0.012082 0.187E-01 -154.0372988851 0.016385 0.240E-01
|
||
|
|
2 -154.2119811390 0.002605 0.172E-02 -154.0615471327 0.003354 0.186E-02
|
||
|
|
3 -154.2152088036 0.000781 0.283E-03 -154.0649316827 0.001113 0.354E-03
|
||
|
|
4 -154.2158366000 0.000221 0.865E-04 -154.0655526468 0.000380 0.139E-03
|
||
|
|
5 -154.2159961715 0.000042 0.124E-04 -154.0657317676 0.000086 0.200E-04
|
||
|
|
6 -154.2160276788 0.000008 0.220E-05 -154.0657752203 0.000021 0.430E-05
|
||
|
|
7 -154.2160337079 0.000002 0.466E-06 -154.0657856989 0.000006 0.109E-05
|
||
|
|
8 -154.2160348620 0.000000 0.105E-06 -154.0657882355 0.000002 0.327E-06
|
||
|
|
9 -154.2160351351 0.000000 0.248E-07 -154.0657889993 0.000001 0.105E-06
|
||
|
|
10 -154.2160351997 0.000000 0.608E-08 -154.0657892444 0.000000 0.321E-07
|
||
|
|
11 -154.2160352156 0.000000 0.152E-08 -154.0657893260 0.000000 0.103E-07
|
||
|
|
12 -154.2160352197 0.000000 0.372E-09 -154.0657893520 0.000000 0.337E-08
|
||
|
|
13 -154.2160352207 -0.000000 0.832E-10 -154.0657893599 0.000000 0.939E-09
|
||
|
|
14 -154.2160352210 -0.000000 0.196E-10 -154.0657893622 0.000000 0.256E-09
|
||
|
|
1 -154.2160352210 0.000000 0.196E-10 -154.0657893622 0.000000 0.256E-09
|
||
|
|
2 -154.2160352210 0.000000 0.714E-11 -154.0657893627 0.000000 0.103E-09
|
||
|
|
3 -154.2160352210 0.000000 0.209E-11 -154.0657893630 0.000000 0.392E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 99.561695 GB ] [ VIRT MEM : 107.624176 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 326060.702395 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 34.719261 GB ] [ VIRT MEM : 42.780407 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 326067.859170 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2160352210485
|
||
|
|
* S^2 of state 1 0.3057258190320431E-11
|
||
|
|
* Energy of state 2 -154.0657893629903
|
||
|
|
* S^2 of state 2 0.2724920656553481E-09
|
||
|
|
* Saved determinants 56148453
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8213471 1.217512
|
||
|
|
# Total weight 0.8213471 1.303266
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.883923 GB ] [ VIRT MEM : 36.647194 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 326957.263772 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 55598951
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.883923 GB ] [ VIRT MEM : 36.647194 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 326957.388535 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 55598951
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.2160352210485
|
||
|
|
* PT2 Energy denominator -154.0657893629903
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.824196 GB ] [ VIRT MEM : 55.645569 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 327014.062561 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 54735573
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.824196 GB ] [ VIRT MEM : 55.645569 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 327014.179949 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 54735573
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 55002313
|
||
|
|
* Number of fragmented tasks 7235
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 41.89922546487301
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2581956509 0.173E-02 0.2381049666 0.0077833564 2484.5228
|
||
|
|
4 -154.2584720006 0.122E-02 0.2395793264 0.0078269281 2928.9370
|
||
|
|
5 -154.2588875586 0.102E-02 0.2414602673 0.0079239760 3305.6017
|
||
|
|
6 -154.2589546567 0.783E-03 0.2419126379 0.0079337691 3640.9312
|
||
|
|
7 -154.2590602164 0.746E-03 0.2424898541 0.0079518755 3976.1777
|
||
|
|
8 -154.2590329612 0.643E-03 0.2422251319 0.0079546571 4451.2245
|
||
|
|
9 -154.2589539741 0.551E-03 0.2418759587 0.0079340203 4625.8557
|
||
|
|
10 -154.2591814253 0.529E-03 0.2436117961 0.0079630164 4881.0675
|
||
|
|
12 -154.2596990951 0.787E-03 0.2469366728 0.0080444429 5082.8320
|
||
|
|
14 -154.2597948590 0.675E-03 0.2468742975 0.0080793860 5312.6065
|
||
|
|
15 -154.2597890980 0.623E-03 0.2469247915 0.0080772407 5454.2200
|
||
|
|
17 -154.2598394582 0.545E-03 0.2472379510 0.0080852592 5518.3528
|
||
|
|
18 -154.2599287085 0.521E-03 0.2479747277 0.0080951080 5639.9388
|
||
|
|
19 -154.2603733311 0.668E-03 0.2504259516 0.0081776224 5929.0585
|
||
|
|
20 -154.2601432338 0.661E-03 0.2491047852 0.0081369910 6224.6735
|
||
|
|
23 -154.2602613864 0.595E-03 0.2497800905 0.0081591775 6242.5877
|
||
|
|
24 -154.2602967036 0.570E-03 0.2499750747 0.0081647765 6667.1534
|
||
|
|
27 -154.2603840830 0.506E-03 0.2502331087 0.0081872190 6833.5674
|
||
|
|
28 -154.2602591460 0.495E-03 0.2494770609 0.0081664349 7002.8946
|
||
|
|
29 -154.2602576635 0.485E-03 0.2495575714 0.0081638111 7257.7307
|
||
|
|
30 -154.2603329878 0.487E-03 0.2499921006 0.0081768059 7393.5354
|
||
|
|
31 -154.2602007614 0.488E-03 0.2492490971 0.0081530925 7655.3022
|
||
|
|
32 -154.2601696818 0.473E-03 0.2490404389 0.0081489895 7687.7729
|
||
|
|
33 -154.2601227063 0.461E-03 0.2488234677 0.0081394577 7785.5616
|
||
|
|
34 -154.2602143659 0.456E-03 0.2492542895 0.0081589391 7855.0253
|
||
|
|
35 -154.2602095743 0.447E-03 0.2491817766 0.0081598000 7906.2018
|
||
|
|
36 -154.2601891737 0.435E-03 0.2491230197 0.0081541475 7941.0911
|
||
|
|
37 -154.2602586622 0.423E-03 0.2494811646 0.0081677243 8050.8813
|
||
|
|
38 -154.2602440027 0.412E-03 0.2493934900 0.0081646186 8164.0541
|
||
|
|
39 -154.2602725331 0.389E-03 0.2496453905 0.0081670346 8167.1894
|
||
|
|
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||
|
|
424 -154.2600283348 0.113E-03 0.2480877851 0.0081309516 17175.2891
|
||
|
|
433 -154.2600147427 0.111E-03 0.2480091721 0.0081285637 17185.1007
|
||
|
|
436 -154.2600142800 0.110E-03 0.2480006855 0.0081286392 17191.1919
|
||
|
|
437 -154.2600068875 0.110E-03 0.2479538303 0.0081274659 17213.0488
|
||
|
|
438 -154.2600026820 0.110E-03 0.2479330239 0.0081266445 17225.3837
|
||
|
|
440 -154.2599975653 0.110E-03 0.2479072159 0.0081256017 17232.2881
|
||
|
|
441 -154.2599922033 0.109E-03 0.2478725504 0.0081247386 17244.0762
|
||
|
|
444 -154.2599848352 0.109E-03 0.2478331164 0.0081234181 17255.2187
|
||
|
|
445 -154.2599825864 0.109E-03 0.2478231834 0.0081229193 17263.2802
|
||
|
|
446 -154.2599790172 0.108E-03 0.2477988644 0.0081223474 17311.4518
|
||
|
|
450 -154.2599954496 0.108E-03 0.2479008266 0.0081250209 17318.8485
|
||
|
|
452 -154.2599911421 0.108E-03 0.2478711446 0.0081243846 17338.5382
|
||
|
|
454 -154.2599889666 0.108E-03 0.2478501683 0.0081242159 17429.3867
|
||
|
|
462 -154.2599788476 0.107E-03 0.2477873177 0.0081226065 17505.6033
|
||
|
|
474 -154.2599539690 0.106E-03 0.2476347375 0.0081182853 17533.7900
|
||
|
|
477 -154.2599512629 0.106E-03 0.2476188234 0.0081177425 17567.1186
|
||
|
|
481 -154.2599512343 0.106E-03 0.2476085293 0.0081179867 17612.4983
|
||
|
|
485 -154.2599470900 0.105E-03 0.2475877507 0.0081171633 17628.9627
|
||
|
|
487 -154.2599541686 0.104E-03 0.2476271865 0.0081185175 17741.5018
|
||
|
|
495 -154.2599510248 0.104E-03 0.2476114076 0.0081178984 17764.4947
|
||
|
|
497 -154.2599509921 0.103E-03 0.2476138328 0.0081178020 17836.4871
|
||
|
|
507 -154.2599544573 0.103E-03 0.2476262980 0.0081186279 17857.0806
|
||
|
|
508 -154.2599502073 0.103E-03 0.2475983957 0.0081179491 17866.1129
|
||
|
|
513 -154.2599553565 0.102E-03 0.2476481628 0.0081183183 17885.5679
|
||
|
|
519 -154.2599520169 0.102E-03 0.2476366482 0.0081175001 17966.5800
|
||
|
|
528 -154.2599311559 0.101E-03 0.2475213719 0.0081136328 17969.0545
|
||
|
|
530 -154.2599322290 0.101E-03 0.2475291485 0.0081137961 17978.2200
|
||
|
|
531 -154.2599331035 0.100E-03 0.2475304791 0.0081140275 17985.8542
|
||
|
|
534 -154.2599308219 0.999E-04 0.2475241774 0.0081134552 18026.7626
|
||
|
|
535 -154.2599371945 0.100E-03 0.2475652265 0.0081144850 18069.1602
|
||
|
|
542 -154.2599406985 0.990E-04 0.2476047354 0.0081144660 18261.4614
|
||
|
|
562 -154.2599261646 0.974E-04 0.2475397538 0.0081113871 18305.8934
|
||
|
|
565 -154.2599164133 0.974E-04 0.2474842380 0.0081096366 18325.6627
|
||
|
|
570 -154.2599108210 0.971E-04 0.2474547088 0.0081085692 18330.5808
|
||
|
|
573 -154.2599130574 0.968E-04 0.2474613061 0.0081091551 18454.1325
|
||
|
|
582 -154.2599124228 0.956E-04 0.2474590963 0.0081090704 18463.2005
|
||
|
|
585 -154.2599088556 0.952E-04 0.2474348944 0.0081085472 18525.0853
|
||
|
|
587 -154.2599061009 0.949E-04 0.2474202863 0.0081080071 18553.0040
|
||
|
|
594 -154.2598949365 0.937E-04 0.2473461989 0.0081063777 18556.7755
|
||
|
|
599 -154.2598720828 0.935E-04 0.2472210183 0.0081021757 18593.7008
|
||
|
|
604 -154.2598725110 0.932E-04 0.2472315283 0.0081020027 18623.6302
|
||
|
|
606 -154.2598699986 0.929E-04 0.2472226417 0.0081013993 18704.4839
|
||
|
|
612 -154.2598842501 0.927E-04 0.2473092716 0.0081038741 18757.0188
|
||
|
|
622 -154.2598896957 0.916E-04 0.2473445685 0.0081047446 18758.2736
|
||
|
|
624 -154.2598853571 0.914E-04 0.2473172887 0.0081040383 18818.9098
|
||
|
|
630 -154.2599003101 0.911E-04 0.2474005217 0.0081068196 18846.8017
|
||
|
|
635 -154.2598980874 0.905E-04 0.2473913850 0.0081063627 18869.8237
|
||
|
|
638 -154.2599090666 0.903E-04 0.2474532978 0.0081083598 18916.7042
|
||
|
|
642 -154.2599000302 0.892E-04 0.2474041660 0.0081066358 18961.5842
|
||
|
|
646 -154.2598943036 0.887E-04 0.2473675953 0.0081057187 18971.2783
|
||
|
|
658 -154.2599075933 0.878E-04 0.2474505629 0.0081078550 18989.6666
|
||
|
|
659 -154.2599053102 0.877E-04 0.2474364668 0.0081074841 19000.3088
|
||
|
|
660 -154.2599128434 0.879E-04 0.2474751730 0.0081089518 19148.4395
|
||
|
|
663 -154.2599162963 0.875E-04 0.2474933208 0.0081095276 19149.4991
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.038151 GB ] [ VIRT MEM : 59.590584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 346383.894093 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 55022574
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.038151 GB ] [ VIRT MEM : 59.590584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 346384.007348 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 55022574
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 55353690
|
||
|
|
* Number of fragmented tasks 9392
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 41.91341324515641
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1121173928 0.151E-02 0.2577311512 0.0087091202 2849.5378
|
||
|
|
4 -154.1122274859 0.939E-03 0.2601616767 0.0086665152 3307.5026
|
||
|
|
5 -154.1127236271 0.972E-03 0.2629150077 0.0087566698 3859.4812
|
||
|
|
6 -154.1121499971 0.989E-03 0.2600313345 0.0086354038 4354.5745
|
||
|
|
7 -154.1122807880 0.803E-03 0.2603004320 0.0086786951 4740.5863
|
||
|
|
8 -154.1126693741 0.800E-03 0.2623323241 0.0087612335 5080.0012
|
||
|
|
9 -154.1120912737 0.888E-03 0.2591663828 0.0086549405 5537.5293
|
||
|
|
10 -154.1118332273 0.804E-03 0.2576857418 0.0086082756 5593.3463
|
||
|
|
11 -154.1121361527 0.789E-03 0.2590089871 0.0086754587 5680.2724
|
||
|
|
12 -154.1121888847 0.726E-03 0.2589945257 0.0086919845 6025.4242
|
||
|
|
13 -154.1119833763 0.699E-03 0.2574927092 0.0086650851 6088.7742
|
||
|
|
14 -154.1120727365 0.652E-03 0.2577922018 0.0086863578 6392.4485
|
||
|
|
15 -154.1116155420 0.765E-03 0.2554679225 0.0085954035 6806.6193
|
||
|
|
18 -154.1117744453 0.751E-03 0.2563134194 0.0086257725 7063.9593
|
||
|
|
19 -154.1114935775 0.765E-03 0.2548294484 0.0085716081 7327.7083
|
||
|
|
20 -154.1116133773 0.714E-03 0.2554598006 0.0085942846 7769.4132
|
||
|
|
22 -154.1116841745 0.649E-03 0.2557054444 0.0086127984 7789.6113
|
||
|
|
23 -154.1115989981 0.632E-03 0.2554365346 0.0085920933 7895.3474
|
||
|
|
24 -154.1115692241 0.606E-03 0.2553113026 0.0085852140 8191.3208
|
||
|
|
26 -154.1115318796 0.559E-03 0.2552845224 0.0085704655 8390.6853
|
||
|
|
27 -154.1113855151 0.558E-03 0.2544930481 0.0085434410 8673.7587
|
||
|
|
28 -154.1113449170 0.539E-03 0.2543524750 0.0085330764 8789.2985
|
||
|
|
29 -154.1113681832 0.548E-03 0.2544563887 0.0085371595 9168.2894
|
||
|
|
30 -154.1114265349 0.532E-03 0.2545755076 0.0085540117 9389.5815
|
||
|
|
32 -154.1115120187 0.507E-03 0.2549398257 0.0085724165 9645.8793
|
||
|
|
34 -154.1114773320 0.486E-03 0.2547150380 0.0085646571 9833.6583
|
||
|
|
35 -154.1114981321 0.472E-03 0.2547449782 0.0085703625 9941.9661
|
||
|
|
36 -154.1114361576 0.458E-03 0.2544860814 0.0085559150 9996.6949
|
||
|
|
37 -154.1114035998 0.447E-03 0.2542505365 0.0085513557 10269.7183
|
||
|
|
39 -154.1113984447 0.423E-03 0.2544097045 0.0085438477 10322.0436
|
||
|
|
41 -154.1114444628 0.400E-03 0.2545611189 0.0085551173 10428.9523
|
||
|
|
42 -154.1113823496 0.395E-03 0.2541298654 0.0085467762 10662.8215
|
||
|
|
43 -154.1112903699 0.389E-03 0.2535273654 0.0085330003 10993.6023
|
||
|
|
44 -154.1112439566 0.383E-03 0.2532839571 0.0085239417 11102.8875
|
||
|
|
46 -154.1112557826 0.372E-03 0.2533116388 0.0085283374 11217.8500
|
||
|
|
48 -154.1112100075 0.370E-03 0.2530755315 0.0085194110 11308.9923
|
||
|
|
49 -154.1113130301 0.373E-03 0.2536974424 0.0085370497 11464.5968
|
||
|
|
50 -154.1113020829 0.365E-03 0.2536473607 0.0085346602 11513.2112
|
||
|
|
51 -154.1113784513 0.366E-03 0.2540683566 0.0085490531 11634.3093
|
||
|
|
53 -154.1112550297 0.359E-03 0.2532626989 0.0085302664 11906.7806
|
||
|
|
58 -154.1114335227 0.345E-03 0.2543106924 0.0085623446 11966.6152
|
||
|
|
59 -154.1114945867 0.340E-03 0.2545505886 0.0085766377 12023.9385
|
||
|
|
60 -154.1114430318 0.339E-03 0.2542240667 0.0085681123 12098.8738
|
||
|
|
62 -154.1113474955 0.334E-03 0.2536230372 0.0085523887 12110.9773
|
||
|
|
63 -154.1113110955 0.331E-03 0.2534501942 0.0085448245 12214.0043
|
||
|
|
64 -154.1112995781 0.326E-03 0.2534078207 0.0085417183 12238.5324
|
||
|
|
67 -154.1112580889 0.314E-03 0.2531144526 0.0085354614 12316.3340
|
||
|
|
68 -154.1111666817 0.318E-03 0.2525851019 0.0085192765 12327.1386
|
||
|
|
69 -154.1111338120 0.315E-03 0.2524391631 0.0085122004 12398.4682
|
||
|
|
70 -154.1111170714 0.311E-03 0.2523889288 0.0085079768 12434.7563
|
||
|
|
71 -154.1110813736 0.312E-03 0.2523027502 0.0084983728 12528.3643
|
||
|
|
72 -154.1111587332 0.318E-03 0.2527491725 0.0085124662 12559.4432
|
||
|
|
74 -154.1111387304 0.315E-03 0.2526822869 0.0085077450 12729.4749
|
||
|
|
77 -154.1112725908 0.314E-03 0.2534974497 0.0085295758 12796.1063
|
||
|
|
78 -154.1112653682 0.310E-03 0.2535007901 0.0085269817 12878.3397
|
||
|
|
80 -154.1113339382 0.301E-03 0.2538988717 0.0085389678 12984.7439
|
||
|
|
81 -154.1113875857 0.303E-03 0.2542039978 0.0085486077 12991.1983
|
||
|
|
82 -154.1114355647 0.303E-03 0.2544247193 0.0085587523 13054.4574
|
||
|
|
83 -154.1114084439 0.300E-03 0.2543084793 0.0085525692 13173.8955
|
||
|
|
85 -154.1114540517 0.295E-03 0.2545888901 0.0085596854 13183.2443
|
||
|
|
86 -154.1114597155 0.292E-03 0.2546293301 0.0085603730 13252.2034
|
||
|
|
87 -154.1115032203 0.290E-03 0.2549388220 0.0085668058 13322.6752
|
||
|
|
89 -154.1115558144 0.286E-03 0.2552778170 0.0085749676 13392.0275
|
||
|
|
90 -154.1115043925 0.287E-03 0.2549868743 0.0085657714 13411.2123
|
||
|
|
91 -154.1114775500 0.286E-03 0.2548931367 0.0085593026 13509.0684
|
||
|
|
92 -154.1114372992 0.285E-03 0.2546656946 0.0085520285 13529.3832
|
||
|
|
93 -154.1114034549 0.285E-03 0.2544578289 0.0085464406 13580.3652
|
||
|
|
94 -154.1113758268 0.283E-03 0.2543193899 0.0085410028 13621.4120
|
||
|
|
95 -154.1113914777 0.281E-03 0.2544152034 0.0085437063 13639.5199
|
||
|
|
96 -154.1113723951 0.278E-03 0.2543163257 0.0085398284 13718.4175
|
||
|
|
98 -154.1113174144 0.276E-03 0.2540305626 0.0085291656 13739.5806
|
||
|
|
100 -154.1113470215 0.272E-03 0.2542063452 0.0085339956 13841.4147
|
||
|
|
101 -154.1113058401 0.273E-03 0.2539560916 0.0085270533 13873.7279
|
||
|
|
102 -154.1113159486 0.270E-03 0.2539536042 0.0085307837 13891.7695
|
||
|
|
103 -154.1113404973 0.269E-03 0.2540972498 0.0085349984 13893.7734
|
||
|
|
104 -154.1113073577 0.268E-03 0.2539233833 0.0085287498 13978.7132
|
||
|
|
105 -154.1113329884 0.267E-03 0.2540819647 0.0085328290 14142.1934
|
||
|
|
109 -154.1113486095 0.263E-03 0.2541798362 0.0085351692 14159.8650
|
||
|
|
111 -154.1113518871 0.258E-03 0.2542084546 0.0085357168 14297.1705
|
||
|
|
113 -154.1113365365 0.253E-03 0.2541202817 0.0085332921 14329.4420
|
||
|
|
114 -154.1113463806 0.251E-03 0.2541819112 0.0085348584 14419.4333
|
||
|
|
115 -154.1113282024 0.249E-03 0.2540653546 0.0085319816 14428.2467
|
||
|
|
117 -154.1113201104 0.246E-03 0.2540733764 0.0085289157 14430.3854
|
||
|
|
118 -154.1113258532 0.244E-03 0.2540995123 0.0085300845 14433.4979
|
||
|
|
119 -154.1113243650 0.240E-03 0.2540936396 0.0085296186 14505.6103
|
||
|
|
120 -154.1112801441 0.242E-03 0.2538650935 0.0085211690 14562.8770
|
||
|
|
121 -154.1112731048 0.241E-03 0.2538172885 0.0085201361 14611.4178
|
||
|
|
122 -154.1112441203 0.240E-03 0.2536535508 0.0085151389 14621.0892
|
||
|
|
123 -154.1112013804 0.242E-03 0.2534460163 0.0085062703 14726.4113
|
||
|
|
124 -154.1111849768 0.241E-03 0.2533523201 0.0085032493 14745.8982
|
||
|
|
125 -154.1111703900 0.239E-03 0.2532894911 0.0084999203 14863.8964
|
||
|
|
126 -154.1111534042 0.240E-03 0.2532080843 0.0084963109 14988.1243
|
||
|
|
127 -154.1111495937 0.239E-03 0.2531803667 0.0084958107 14989.1275
|
||
|
|
129 -154.1111288049 0.237E-03 0.2530453296 0.0084929038 15098.7112
|
||
|
|
134 -154.1111358719 0.234E-03 0.2530606725 0.0084944060 15138.4184
|
||
|
|
135 -154.1111289773 0.233E-03 0.2530016028 0.0084938301 15170.2014
|
||
|
|
136 -154.1111427273 0.231E-03 0.2530947218 0.0084959166 15202.7013
|
||
|
|
137 -154.1111495993 0.230E-03 0.2530892366 0.0084985242 15357.8580
|
||
|
|
141 -154.1111541642 0.225E-03 0.2531299131 0.0084991732 15483.0004
|
||
|
|
143 -154.1111471947 0.222E-03 0.2530830494 0.0084983998 15499.8900
|
||
|
|
144 -154.1111378440 0.221E-03 0.2530135015 0.0084972879 15519.0852
|
||
|
|
145 -154.1111267238 0.220E-03 0.2529513929 0.0084951575 15571.9153
|
||
|
|
146 -154.1111186592 0.219E-03 0.2529135762 0.0084933664 15624.6059
|
||
|
|
148 -154.1111278841 0.215E-03 0.2529708791 0.0084948718 15745.1107
|
||
|
|
149 -154.1111127647 0.214E-03 0.2529150109 0.0084914096 15789.6705
|
||
|
|
151 -154.1111227386 0.212E-03 0.2529670630 0.0084935593 15819.2670
|
||
|
|
152 -154.1111019296 0.212E-03 0.2528408171 0.0084900284 15924.5147
|
||
|
|
154 -154.1110837703 0.210E-03 0.2527170786 0.0084871317 15986.3396
|
||
|
|
155 -154.1111133455 0.211E-03 0.2528751789 0.0084927684 16018.0022
|
||
|
|
156 -154.1111307058 0.210E-03 0.2529433415 0.0084967435 16163.2353
|
||
|
|
157 -154.1111427943 0.209E-03 0.2530229924 0.0084984742 16224.7501
|
||
|
|
160 -154.1111255277 0.207E-03 0.2529378181 0.0084949247 16257.0915
|
||
|
|
161 -154.1111104201 0.206E-03 0.2528399467 0.0084925122 16271.3833
|
||
|
|
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|
|
519 -154.1110882109 0.116E-03 0.2527029759 0.0084881088 23234.7893
|
||
|
|
520 -154.1110910710 0.115E-03 0.2527167257 0.0084887019 23304.9292
|
||
|
|
523 -154.1110920927 0.115E-03 0.2527294824 0.0084886369 23317.3845
|
||
|
|
528 -154.1110994340 0.114E-03 0.2527764129 0.0084898434 23345.7758
|
||
|
|
531 -154.1110885621 0.112E-03 0.2527330143 0.0084873825 23371.7338
|
||
|
|
535 -154.1110656077 0.113E-03 0.2525954249 0.0084834673 23394.4435
|
||
|
|
536 -154.1110598452 0.113E-03 0.2525639867 0.0084823712 23395.5124
|
||
|
|
539 -154.1110750458 0.113E-03 0.2526491064 0.0084851214 23507.0145
|
||
|
|
542 -154.1110791050 0.112E-03 0.2526768970 0.0084857080 23516.0524
|
||
|
|
545 -154.1110848459 0.112E-03 0.2527104762 0.0084867096 23523.7957
|
||
|
|
548 -154.1110809816 0.111E-03 0.2526865495 0.0084860266 23558.6063
|
||
|
|
551 -154.1110779706 0.111E-03 0.2526716971 0.0084854973 23597.4367
|
||
|
|
552 -154.1110701204 0.111E-03 0.2526244213 0.0084841604 23661.2554
|
||
|
|
557 -154.1110621675 0.111E-03 0.2525777130 0.0084828439 23678.9219
|
||
|
|
560 -154.1110602130 0.111E-03 0.2525697228 0.0084823464 23685.5965
|
||
|
|
561 -154.1110592536 0.110E-03 0.2525573979 0.0084823757 23743.4225
|
||
|
|
562 -154.1110567711 0.110E-03 0.2525437321 0.0084819092 23893.7282
|
||
|
|
573 -154.1110476455 0.109E-03 0.2524880620 0.0084803783 23898.2698
|
||
|
|
575 -154.1110406069 0.109E-03 0.2524504789 0.0084790234 23919.1015
|
||
|
|
576 -154.1110392892 0.109E-03 0.2524456734 0.0084786792 23930.4991
|
||
|
|
577 -154.1110394003 0.109E-03 0.2524506025 0.0084786117 23974.6915
|
||
|
|
578 -154.1110338492 0.109E-03 0.2524219795 0.0084775070 23996.8661
|
||
|
|
579 -154.1110230354 0.108E-03 0.2523801848 0.0084749560 24072.1382
|
||
|
|
584 -154.1110100253 0.107E-03 0.2523219328 0.0084722571 24108.3873
|
||
|
|
589 -154.1110175621 0.106E-03 0.2523699191 0.0084734979 24201.5734
|
||
|
|
594 -154.1110241394 0.106E-03 0.2524065802 0.0084747569 24226.4303
|
||
|
|
599 -154.1110206368 0.105E-03 0.2523949907 0.0084739429 24261.0614
|
||
|
|
601 -154.1110202903 0.105E-03 0.2523906089 0.0084739171 24301.1555
|
||
|
|
607 -154.1110101994 0.104E-03 0.2523309788 0.0084721503 24354.5247
|
||
|
|
608 -154.1110089874 0.104E-03 0.2523225639 0.0084719739 24369.7778
|
||
|
|
612 -154.1110194088 0.103E-03 0.2523873274 0.0084737201 24429.3212
|
||
|
|
618 -154.1110239799 0.103E-03 0.2524153306 0.0084745447 24430.9452
|
||
|
|
619 -154.1110224702 0.103E-03 0.2524080421 0.0084742320 24449.2126
|
||
|
|
623 -154.1110229953 0.102E-03 0.2524065358 0.0084744564 24498.7200
|
||
|
|
626 -154.1110343936 0.102E-03 0.2524669739 0.0084766252 24514.2404
|
||
|
|
628 -154.1110303986 0.102E-03 0.2524414067 0.0084759820 24517.9290
|
||
|
|
630 -154.1110244218 0.102E-03 0.2524094291 0.0084748865 24525.0879
|
||
|
|
632 -154.1110190402 0.101E-03 0.2523782101 0.0084739122 24551.3488
|
||
|
|
633 -154.1110113539 0.102E-03 0.2523371334 0.0084724554 24640.3303
|
||
|
|
639 -154.1110099479 0.101E-03 0.2523196296 0.0084724383 24647.6466
|
||
|
|
641 -154.1110069312 0.101E-03 0.2523062982 0.0084717960 24670.4977
|
||
|
|
643 -154.1110076485 0.101E-03 0.2523058487 0.0084720397 24691.3003
|
||
|
|
645 -154.1110083756 0.101E-03 0.2523131422 0.0084720370 24791.9320
|
||
|
|
657 -154.1110243596 0.100E-03 0.2524162415 0.0084745791 24820.2324
|
||
|
|
661 -154.1110141251 0.997E-04 0.2523585092 0.0084727162 24872.5673
|
||
|
|
664 -154.1110089143 0.987E-04 0.2523494062 0.0084711918 24917.0756
|
||
|
|
670 -154.1110004542 0.983E-04 0.2523139039 0.0084692799 24938.6845
|
||
|
|
678 -154.1110082437 0.979E-04 0.2523635141 0.0084705553 24978.0786
|
||
|
|
679 -154.1110063257 0.978E-04 0.2523522494 0.0084702157 25009.1163
|
||
|
|
682 -154.1109973311 0.976E-04 0.2523005917 0.0084685928 25022.6733
|
||
|
|
684 -154.1110078191 0.976E-04 0.2523532553 0.0084706781 25080.3713
|
||
|
|
685 -154.1110057125 0.975E-04 0.2523416009 0.0084703303 25187.7085
|
||
|
|
703 -154.1110308836 0.958E-04 0.2525039776 0.0084742647 25193.0014
|
||
|
|
704 -154.1110253807 0.959E-04 0.2524726219 0.0084732863 25209.8323
|
||
|
|
707 -154.1110261644 0.956E-04 0.2524762284 0.0084734717 25214.8244
|
||
|
|
710 -154.1110369277 0.955E-04 0.2525389266 0.0084753762 25345.3506
|
||
|
|
717 -154.1110137969 0.952E-04 0.2524101306 0.0084711180 25367.3984
|
||
|
|
725 -154.1110095104 0.941E-04 0.2523760759 0.0084705502 25383.6915
|
||
|
|
726 -154.1110096269 0.940E-04 0.2523762476 0.0084705685 25415.3953
|
||
|
|
734 -154.1110139742 0.933E-04 0.2523946467 0.0084715970 25420.5601
|
||
|
|
735 -154.1110136628 0.932E-04 0.2523959316 0.0084714642 25458.9383
|
||
|
|
737 -154.1110150501 0.930E-04 0.2524056762 0.0084716846 25462.7062
|
||
|
|
738 -154.1110222117 0.931E-04 0.2524502186 0.0084728913 25478.2687
|
||
|
|
739 -154.1110172843 0.931E-04 0.2524186752 0.0084720746 25527.0498
|
||
|
|
741 -154.1110130616 0.930E-04 0.2523934365 0.0084713350 25536.0291
|
||
|
|
745 -154.1110126320 0.925E-04 0.2523888703 0.0084712772 25544.3358
|
||
|
|
746 -154.1110168022 0.925E-04 0.2524165634 0.0084719552 25567.1303
|
||
|
|
750 -154.1110170992 0.921E-04 0.2524237641 0.0084718590 25631.9183
|
||
|
|
758 -154.1110140680 0.919E-04 0.2524167953 0.0084710277 25634.4464
|
||
|
|
760 -154.1110073822 0.917E-04 0.2523793314 0.0084698376 25647.8533
|
||
|
|
761 -154.1110096303 0.917E-04 0.2523860151 0.0084704042 25702.4871
|
||
|
|
764 -154.1110056022 0.913E-04 0.2523668531 0.0084695654 25755.3768
|
||
|
|
772 -154.1110045140 0.906E-04 0.2523758771 0.0084689199 25792.0653
|
||
|
|
775 -154.1110146990 0.905E-04 0.2524351930 0.0084707004 25830.3847
|
||
|
|
786 -154.1110144767 0.897E-04 0.2524293605 0.0084707841 25880.7894
|
||
|
|
787 -154.1110155453 0.896E-04 0.2524339620 0.0084709913 26022.6848
|
||
|
|
793 -154.1110277015 0.886E-04 0.2524983820 0.0084733136 26023.9909
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 79405903
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8213471 1.217512
|
||
|
|
# Total weight 0.8213471 1.303266
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.879292 GB ] [ VIRT MEM : 50.685963 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 372671.964214 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 55598951
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 47.879292 GB ] [ VIRT MEM : 50.685963 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 372672.081938 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 55598951
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8355413 1.196829
|
||
|
|
# Total weight 0.8355413 1.281126
|
||
|
|
* Correlation ratio 0.9272323123192990
|
||
|
|
|
||
|
|
Summary at N_det = 56148453
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.21603522 -154.06578936
|
||
|
|
# Excit. (au) 0.00000000 0.15024586
|
||
|
|
# Excit. (eV) 0.00000000 4.08839964
|
||
|
|
# PT2 -0.04390369 0.00008718 -0.04523712 0.00008813
|
||
|
|
# rPT2 -0.04355034 0.00008647 -0.04485704 0.00008739
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25993891 0.00008718 -154.11102648 0.00008813
|
||
|
|
# E+rPT2 -154.25958556 0.00008647 -154.11064640 0.00008739
|
||
|
|
# Excit. (au) 0.00000000 0.00012329 0.14891243 0.00012396
|
||
|
|
# Excit. (eV) 0.00000000 0.00335477 4.05211517 0.00337313
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 56148453
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 2282941
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.057258190320431E-012
|
||
|
|
E = -154.216035221049
|
||
|
|
Variance = 0.247620148914387
|
||
|
|
PT norm = 9.007540784379878E-002
|
||
|
|
PT2 = -4.390368975450423E-002
|
||
|
|
rPT2 = -4.355034062112006E-002
|
||
|
|
E+PT2 = -154.259938910803 +/- 8.717596317630933E-005
|
||
|
|
E+rPT2 = -154.259585561670 +/- 8.647434672419509E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.724920656553481E-010
|
||
|
|
E = -154.065789362990
|
||
|
|
Variance = 0.252490715992151
|
||
|
|
PT norm = 9.204948473749182E-002
|
||
|
|
PT2 = -4.523711866228242E-002
|
||
|
|
rPT2 = -4.485704013280572E-002
|
||
|
|
E+PT2 = -154.111026481653 +/- 8.812789345540488E-005
|
||
|
|
E+rPT2 = -154.110646403123 +/- 8.738745018357604E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.150245858058213 4.08839963733569
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.148912429150435 4.05211517443315
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.148939158546540 4.05284251863255
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.760276237019
|
||
|
|
Vee = 148.594722677296
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.110946558633
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.172176367302
|
||
|
|
Vee = 148.111949534890
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.155865689382
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0529 -154.26555396
|
||
|
|
-0.0598 -154.26629975
|
||
|
|
-0.0648 -154.26673703
|
||
|
|
-0.0701 -154.26637485
|
||
|
|
-0.0770 -154.26599708
|
||
|
|
-0.0869 -154.26546138
|
||
|
|
-0.1032 -154.26504505
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0543 -154.11921615 0.14633781 3.98205631
|
||
|
|
-0.0618 -154.11932851 0.14697125 3.99929293
|
||
|
|
-0.0673 -154.11926076 0.14747627 4.01303522
|
||
|
|
-0.0732 -154.11874225 0.14763261 4.01728941
|
||
|
|
-0.0799 -154.11833344 0.14766364 4.01813376
|
||
|
|
-0.0885 -154.11798659 0.14747479 4.01299501
|
||
|
|
-0.1016 -154.11791206 0.14713299 4.00369403
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 5294404
|
||
|
|
* Number of unique alpha determinants 5294404
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 73.304485 GB ] [ VIRT MEM : 86.277954 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 438455.376921 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 129345888
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 90.80926098302007
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.2030762389 0.008244 0.789E-02 -154.0479678542 0.011344 0.128E-01
|
||
|
|
2 -154.2243739543 0.000934 0.105E-02 -154.0733169015 0.001674 0.173E-02
|
||
|
|
3 -154.2262248653 0.000217 0.125E-03 -154.0763079042 0.000505 0.204E-03
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 119.566307 GB ] [ VIRT MEM : 138.318985 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634367.664472 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 72.344933 GB ] [ VIRT MEM : 85.314083 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 634372.931229 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.2262248653176
|
||
|
|
* S^2 of state 1 0.2171459475926962E-03
|
||
|
|
* Energy of state 2 -154.0763079042156
|
||
|
|
* S^2 of state 2 0.5048718834747985E-03
|
||
|
|
* Saved determinants 129345888
|
||
|
|
Wall time: 176:46:10
|
||
|
|
|