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CBD/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 01/03/2021 23:26:51
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.33:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000980 s ] [ CPU TIME: 0.126384 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002676 s ] [ CPU TIME: 0.217358 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053337 s ] [ CPU TIME: 3.286441 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070169 s ] [ CPU TIME: 4.311261 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020100 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084256 s ] [ CPU TIME: 5.161500 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087491 s ] [ CPU TIME: 5.369322 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091883 s ] [ CPU TIME: 5.615188 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020237 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095928 s ] [ CPU TIME: 5.847218 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099983 s ] [ CPU TIME: 6.111279 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100978 s ] [ CPU TIME: 6.178292 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021923 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185078 s ] [ CPU TIME: 10.462658 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022076 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188455 s ] [ CPU TIME: 10.680856 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191993 s ] [ CPU TIME: 10.909292 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.194589 s ] [ CPU TIME: 11.076862 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 434.712061000000 s
wall time : 7.48019409179688 s ( x 58.1150777192700 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.254021 GB ] [ VIRT MEM : 5.402916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.629657 s ] [ CPU TIME: 441.402252 s ] <<<<< ..
Buffers : 73.84235 MB / core
13.97059 % in 6.65204000473022 s 424.051715850830 MB
86.02941 % in 9.53106522560120 s 422.711288452148 MB
Molecular integrals provided:
Size of MO map 424.003402709961 MB
Number of MO integrals: 21830952
cpu time : 648.673038000000 s
wall time : 11.9370048046112 s ( x 54.3413568661228 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.333996 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.520231 s ] [ CPU TIME: 1089.695547 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.333996 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.521667 s ] [ CPU TIME: 1089.790693 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.334782 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.536319 s ] [ CPU TIME: 1090.757199 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.334782 GB ] [ VIRT MEM : 6.538414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.536912 s ] [ CPU TIME: 1090.796768 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 6.541401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.565865 s ] [ CPU TIME: 1092.706794 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 6.541401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.602564 s ] [ CPU TIME: 1095.114950 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 6.541401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.603256 s ] [ CPU TIME: 1095.161356 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 6.544388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.604988 s ] [ CPU TIME: 1095.277061 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.607514 s ] [ CPU TIME: 1095.439453 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.608181 s ] [ CPU TIME: 1095.484073 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.619581 s ] [ CPU TIME: 1096.245641 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.349255 GB ] [ VIRT MEM : 6.567848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.620190 s ] [ CPU TIME: 1096.286374 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.254845 GB ] [ VIRT MEM : 8.475082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.858447 s ] [ CPU TIME: 1165.723982 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.254845 GB ] [ VIRT MEM : 8.475082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.874168 s ] [ CPU TIME: 1165.757391 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.913224 s ] [ CPU TIME: 1167.776184 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.913901 s ] [ CPU TIME: 1167.821176 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.919322 s ] [ CPU TIME: 1168.177836 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.256199 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.938205 s ] [ CPU TIME: 1169.421869 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.947571 s ] [ CPU TIME: 1170.047458 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.948286 s ] [ CPU TIME: 1170.095543 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.949037 s ] [ CPU TIME: 1170.146506 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.950249 s ] [ CPU TIME: 1170.229163 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.950527 s ] [ CPU TIME: 1170.248702 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.256378 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.951200 s ] [ CPU TIME: 1170.294535 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.959538 s ] [ CPU TIME: 1170.870835 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.960233 s ] [ CPU TIME: 1170.919303 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.960843 s ] [ CPU TIME: 1170.961803 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.261482 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.962105 s ] [ CPU TIME: 1171.048797 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.261723 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.964082 s ] [ CPU TIME: 1171.185356 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.262146 GB ] [ VIRT MEM : 8.541302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.964832 s ] [ CPU TIME: 1171.230105 s ] <<<<< ..
* Energy of state 1 -153.6626774123673
* S^2 of state 1 2.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.376649 s ] [ CPU TIME: 1198.223879 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.377338 s ] [ CPU TIME: 1198.272865 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.379329 s ] [ CPU TIME: 1198.413834 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.379722 s ] [ CPU TIME: 1198.442092 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.262264 GB ] [ VIRT MEM : 8.547550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.380030 s ] [ CPU TIME: 1198.463558 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6626774123673
* 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 : 3.264252 GB ] [ VIRT MEM : 8.558281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.415311 s ] [ CPU TIME: 1200.296609 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.264690 GB ] [ VIRT MEM : 8.558281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.400153 s ] [ CPU TIME: 1213.945396 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.265087 GB ] [ VIRT MEM : 8.558281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.405651 s ] [ CPU TIME: 1214.334425 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 6
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.265129 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.443818 s ] [ CPU TIME: 1216.987498 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2774885744435891E-02
Summary at N_det = 6
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.66267741
# PT2 -0.73832313 0.00000000
# rPT2 -0.51763330 0.00000000
#
# E+PT2 -154.40100054 0.00000000
# E+rPT2 -154.18031071 0.00000000
# ============ =============================
N_det = 6
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.662677412367
Variance = 1.62950034924930
PT norm = 0.652950204820521
PT2 = -0.738323130388515
rPT2 = -0.517633295986362
E+PT2 = -154.401000542756 +/- 0.000000000000000E+000
E+rPT2 = -154.180310708354 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.265129 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.445495 s ] [ CPU TIME: 1217.105139 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.723401388711
Vee = 149.958377444551
Vecp = 0.000000000000000E+000
T = 153.652526924748
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.266850 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.477097 s ] [ CPU TIME: 1219.300094 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.266850 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.479992 s ] [ CPU TIME: 1219.493013 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.266850 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.482634 s ] [ CPU TIME: 1219.672988 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.267086 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.504202 s ] [ CPU TIME: 1221.172905 s ] <<<<< ..
* Energy of state 1 -153.6984822345941
* S^2 of state 1 2.000000000000000
* Saved determinants 6
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.267254 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.549713 s ] [ CPU TIME: 1224.353154 s ] <<<<< ..
* Number of generators 6
.. >>>>> [ RES MEM : 3.267254 GB ] [ VIRT MEM : 8.558285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.550013 s ] [ CPU TIME: 1224.374849 s ] <<<<< ..
* Number of selectors 6
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6984822345941
.. >>>>> [ RES MEM : 3.270775 GB ] [ VIRT MEM : 8.561272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.556904 s ] [ CPU TIME: 1224.862778 s ] <<<<< ..
* Number of generators 6
.. >>>>> [ RES MEM : 3.270775 GB ] [ VIRT MEM : 8.561272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.557184 s ] [ CPU TIME: 1224.883278 s ] <<<<< ..
* Number of selectors 6
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 6
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8890880718827248E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
5 -154.3436196886 0.00 1.5584065764 0.3037623154 0.4292
========== ================= =========== =============== =============== =================
n_d = 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.273869 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.005513 s ] [ CPU TIME: 1241.284258 s ] <<<<< ..
* Number of generators 6
.. >>>>> [ RES MEM : 3.273869 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.005815 s ] [ CPU TIME: 1241.305886 s ] <<<<< ..
* Number of selectors 6
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6495167861859466E-01
Summary at N_det = 6
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69848223
# PT2 -0.64513745 0.00000000
# rPT2 -0.49482751 0.00000000
#
# E+PT2 -154.34361969 0.00000000
# E+rPT2 -154.19330974 0.00000000
# ============ =============================
N_det = 6
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.698482234594
Variance = 1.55840657642398
PT norm = 0.551146364776461
PT2 = -0.645137454050165
rPT2 = -0.494827505310363
E+PT2 = -154.343619688644 +/- 0.000000000000000E+000
E+rPT2 = -154.193309739904 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.792091035912
Vee = 149.911682876412
Vecp = 0.000000000000000E+000
T = 153.732106317862
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5176 -154.47535558
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.273884 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.039699 s ] [ CPU TIME: 1243.693806 s ] <<<<< ..
* Energy of state 1 -153.7065728702671
* S^2 of state 1 2.000000000000000
* Saved determinants 13
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.086261 s ] [ CPU TIME: 1246.980898 s ] <<<<< ..
* Number of generators 13
.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.086536 s ] [ CPU TIME: 1247.001344 s ] <<<<< ..
* Number of selectors 13
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7065728702671
.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.090046 s ] [ CPU TIME: 1247.252537 s ] <<<<< ..
* Number of generators 13
.. >>>>> [ RES MEM : 3.274067 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.090317 s ] [ CPU TIME: 1247.272638 s ] <<<<< ..
* Number of selectors 13
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 13
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8966693691909312E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
12 -154.3379267972 0.00 1.5416882033 0.2932842717 0.4154
========== ================= =========== =============== =============== =================
n_d = 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.274273 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.523230 s ] [ CPU TIME: 1265.277248 s ] <<<<< ..
* Number of generators 13
.. >>>>> [ RES MEM : 3.274273 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.523504 s ] [ CPU TIME: 1265.297326 s ] <<<<< ..
* Number of selectors 13
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8002207312303013E-01
Summary at N_det = 13
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70657287
# PT2 -0.63135393 0.00000000
# rPT2 -0.48817877 0.00000000
#
# E+PT2 -154.33792680 0.00000000
# E+rPT2 -154.19475164 0.00000000
# ============ =============================
N_det = 13
N_states = 1
N_sop = 7
* State 1
< S^2 > = 2.00000000000000
E = -153.706572870267
Variance = 1.54168820328843
PT norm = 0.541557265434725
PT2 = -0.631353926893208
rPT2 = -0.488178771432262
E+PT2 = -154.337926797160 +/- 0.000000000000000E+000
E+rPT2 = -154.194751641699 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.801104466464
Vee = 149.903501835340
Vecp = 0.000000000000000E+000
T = 153.741210153813
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4948 -154.30062230
-0.5176 -154.44496178
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.275124 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.593658 s ] [ CPU TIME: 1270.126390 s ] <<<<< ..
* Energy of state 1 -153.7171179453613
* S^2 of state 1 2.000000000000000
* Saved determinants 38
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 27
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.660167 s ] [ CPU TIME: 1274.737710 s ] <<<<< ..
* Number of generators 37
.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.660451 s ] [ CPU TIME: 1274.758202 s ] <<<<< ..
* Number of selectors 37
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7171179453613
.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.664371 s ] [ CPU TIME: 1275.031423 s ] <<<<< ..
* Number of generators 37
.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.664650 s ] [ CPU TIME: 1275.051456 s ] <<<<< ..
* Number of selectors 37
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 37
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9237427227199078E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
36 -154.3295125001 0.00 1.5191003003 0.2786156673 0.5177
========== ================= =========== =============== =============== =================
n_d = 38
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.200756 s ] [ CPU TIME: 1301.524450 s ] <<<<< ..
* Number of generators 37
.. >>>>> [ RES MEM : 3.275249 GB ] [ VIRT MEM : 8.563541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.201046 s ] [ CPU TIME: 1301.544244 s ] <<<<< ..
* Number of selectors 37
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9964696062308366E-01
Summary at N_det = 38
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71711795
# PT2 -0.61239455 0.00000000
# rPT2 -0.47895124 0.00000000
#
# E+PT2 -154.32951250 0.00000000
# E+rPT2 -154.19606918 0.00000000
# ============ =============================
N_det = 38
N_states = 1
N_sop = 12
* State 1
< S^2 > = 2.00000000000000
E = -153.717117945361
Variance = 1.51910030033776
PT norm = 0.527840570001522
PT2 = -0.612394554738350
rPT2 = -0.478951236388793
E+PT2 = -154.329512500100 +/- 0.000000000000000E+000
E+rPT2 = -154.196069181750 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.803595820432
Vee = 149.890560456705
Vecp = 0.000000000000000E+000
T = 153.746097811321
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4882 -154.26445553
-0.4948 -154.27846746
-0.5176 -154.40282712
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.276154 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.244222 s ] [ CPU TIME: 1304.403910 s ] <<<<< ..
* Energy of state 1 -153.7327646923969
* S^2 of state 1 2.000000000000000
* Saved determinants 88
--------------------------------------------------------------------------------
* Number of unique beta determinants 49
* Number of unique alpha determinants 54
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.352613 s ] [ CPU TIME: 1311.818593 s ] <<<<< ..
* Number of generators 88
.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.352911 s ] [ CPU TIME: 1311.839990 s ] <<<<< ..
* Number of selectors 88
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7327646923969
.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.357456 s ] [ CPU TIME: 1312.156839 s ] <<<<< ..
* Number of generators 88
.. >>>>> [ RES MEM : 3.276257 GB ] [ VIRT MEM : 8.575424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.357733 s ] [ CPU TIME: 1312.176801 s ] <<<<< ..
* Number of selectors 88
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 88
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9778975546360015E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
87 -154.3170124172 0.00 1.4825328533 0.2586940969 0.9962
========== ================= =========== =============== =============== =================
n_d = 88
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.277378 GB ] [ VIRT MEM : 8.575550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.447787 s ] [ CPU TIME: 1378.076045 s ] <<<<< ..
* Number of generators 88
.. >>>>> [ RES MEM : 3.277378 GB ] [ VIRT MEM : 8.575550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.448058 s ] [ CPU TIME: 1378.097614 s ] <<<<< ..
* Number of selectors 88
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1288508026886857
Summary at N_det = 88
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73276469
# PT2 -0.58424772 0.00000000
# rPT2 -0.46416975 0.00000000
#
# E+PT2 -154.31701242 0.00000000
# E+rPT2 -154.19693444 0.00000000
# ============ =============================
N_det = 88
N_states = 1
N_sop = 22
* State 1
< S^2 > = 2.00000000000000
E = -153.732764692397
Variance = 1.48253285330347
PT norm = 0.508619795984375
PT2 = -0.584247724801987
rPT2 = -0.464169750423191
E+PT2 = -154.317012417199 +/- 0.000000000000000E+000
E+rPT2 = -154.196934442820 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.813230669236
Vee = 149.867326412565
Vecp = 0.000000000000000E+000
T = 153.763319957229
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4790 -154.22410546
-0.4882 -154.23785334
-0.4948 -154.25030324
-0.5176 -154.34539670
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.287426 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.514126 s ] [ CPU TIME: 1382.719665 s ] <<<<< ..
* Energy of state 1 -153.7558455920912
* S^2 of state 1 2.000000000000000
* Saved determinants 187
--------------------------------------------------------------------------------
* Number of unique beta determinants 90
* Number of unique alpha determinants 108
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.558500 s ] [ CPU TIME: 1385.737552 s ] <<<<< ..
* Number of generators 177
.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.558794 s ] [ CPU TIME: 1385.757887 s ] <<<<< ..
* Number of selectors 177
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7558455920912
.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.562633 s ] [ CPU TIME: 1386.025945 s ] <<<<< ..
* Number of generators 177
.. >>>>> [ RES MEM : 3.287544 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.562919 s ] [ CPU TIME: 1386.046102 s ] <<<<< ..
* Number of selectors 177
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 177
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1085091676563025E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
70 -154.2905751881 0.441E-02 1.4246588444 0.2238507590 1.0081
173 -154.3001890817 0.00 1.4302958249 0.2300569956 1.5789
========== ================= =========== =============== =============== =================
n_d = 187
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.288105 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.160323 s ] [ CPU TIME: 1490.061665 s ] <<<<< ..
* Number of generators 177
.. >>>>> [ RES MEM : 3.288105 GB ] [ VIRT MEM : 8.587372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.160606 s ] [ CPU TIME: 1490.079390 s ] <<<<< ..
* Number of selectors 177
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1717027285270732
Summary at N_det = 187
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.75584559
# PT2 -0.54434349 0.00000000
# rPT2 -0.44253518 0.00000000
#
# E+PT2 -154.30018908 0.00000000
# E+rPT2 -154.19838077 0.00000000
# ============ =============================
N_det = 187
N_states = 1
N_sop = 41
* State 1
< S^2 > = 2.00000000000000
E = -153.755845592091
Variance = 1.43029582489694
PT norm = 0.479642570626789
PT2 = -0.544343489635533
rPT2 = -0.442535176501176
E+PT2 = -154.300189081727 +/- 0.000000000000000E+000
E+rPT2 = -154.198380768592 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.790287001244
Vee = 149.820178795892
Vecp = 0.000000000000000E+000
T = 153.764443006216
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4642 -154.22796536
-0.4790 -154.22656214
-0.4882 -154.23183095
-0.4948 -154.23866762
-0.5176 -154.29771392
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.291336 s ] [ CPU TIME: 1499.067191 s ] <<<<< ..
* Energy of state 1 -153.7838909264606
* S^2 of state 1 2.000000000000000
* Saved determinants 388
--------------------------------------------------------------------------------
* Number of unique beta determinants 177
* Number of unique alpha determinants 197
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.366577 s ] [ CPU TIME: 1504.193310 s ] <<<<< ..
* Number of generators 366
.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.366879 s ] [ CPU TIME: 1504.215011 s ] <<<<< ..
* Number of selectors 366
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7838909264606
.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.371074 s ] [ CPU TIME: 1504.507292 s ] <<<<< ..
* Number of generators 366
.. >>>>> [ RES MEM : 3.374008 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.371349 s ] [ CPU TIME: 1504.527204 s ] <<<<< ..
* Number of selectors 366
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 366
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1302750714123249E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2112916644 0.817E-01 1.2950775044 0.1605752420 1.3524
300 -154.2847658791 0.288E-02 1.3687905487 0.2026020948 2.3773
360 -154.2862592937 0.00 1.3668732651 0.2039194600 2.7543
========== ================= =========== =============== =============== =================
n_d = 388
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.374790 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.143494 s ] [ CPU TIME: 1692.745242 s ] <<<<< ..
* Number of generators 366
.. >>>>> [ RES MEM : 3.374790 GB ] [ VIRT MEM : 8.672550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.143798 s ] [ CPU TIME: 1692.763629 s ] <<<<< ..
* Number of selectors 366
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2230317830570005
Summary at N_det = 388
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78389093
# PT2 -0.50236837 0.00000000
# rPT2 -0.41727739 0.00000000
#
# E+PT2 -154.28625929 0.00000000
# E+rPT2 -154.20116831 0.00000000
# ============ =============================
N_det = 388
N_states = 1
N_sop = 82
* State 1
< S^2 > = 2.00000000000000
E = -153.783890926461
Variance = 1.36687326512900
PT norm = 0.451574423598250
PT2 = -0.502368367229572
rPT2 = -0.417277387649756
E+PT2 = -154.286259293690 +/- 0.000000000000000E+000
E+rPT2 = -154.201168314110 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.801975138808
Vee = 149.779265604262
Vecp = 0.000000000000000E+000
T = 153.788999001040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4425 -154.24722063
-0.4642 -154.23892024
-0.4790 -154.23520897
-0.4882 -154.23642967
-0.4948 -154.23959715
-0.5176 -154.27434765
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.722321 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.504929 s ] [ CPU TIME: 1718.357461 s ] <<<<< ..
* Energy of state 1 -153.8178576516531
* S^2 of state 1 2.000000000000000
* Saved determinants 779
--------------------------------------------------------------------------------
* Number of unique beta determinants 299
* Number of unique alpha determinants 343
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.583695 s ] [ CPU TIME: 1723.543596 s ] <<<<< ..
* Number of generators 757
.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.583956 s ] [ CPU TIME: 1723.562739 s ] <<<<< ..
* Number of selectors 757
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8178576516531
.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.588450 s ] [ CPU TIME: 1723.880425 s ] <<<<< ..
* Number of generators 757
.. >>>>> [ RES MEM : 3.722340 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.588790 s ] [ CPU TIME: 1723.904182 s ] <<<<< ..
* Number of selectors 757
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 757
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1726220320910215E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1824097067 0.899E-01 1.1465338120 0.1317584283 1.9489
372 -154.2689281901 0.357E-02 1.2848852205 0.1740847418 2.9667
544 -154.2722168702 0.325E-02 1.2953102728 0.1751304326 3.9874
693 -154.2721949794 0.277E-02 1.2922508576 0.1754229770 5.0095
750 -154.2703344085 0.00 1.2853226837 0.1748754302 5.4065
========== ================= =========== =============== =============== =================
n_d = 779
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.723770 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.086318 s ] [ CPU TIME: 2101.015174 s ] <<<<< ..
* Number of generators 757
.. >>>>> [ RES MEM : 3.723770 GB ] [ VIRT MEM : 9.152920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.086569 s ] [ CPU TIME: 2101.034968 s ] <<<<< ..
* Number of selectors 757
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2853124807655462
Summary at N_det = 779
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.81785765
# PT2 -0.45247676 0.00000000
# rPT2 -0.38512743 0.00000000
#
# E+PT2 -154.27033441 0.00000000
# E+rPT2 -154.20298508 0.00000000
# ============ =============================
N_det = 779
N_states = 1
N_sop = 142
* State 1
< S^2 > = 2.00000000000000
E = -153.817857651653
Variance = 1.28532268369473
PT norm = 0.418181097354194
PT2 = -0.452476756835041
rPT2 = -0.385127431564417
E+PT2 = -154.270334408488 +/- 0.000000000000000E+000
E+rPT2 = -154.202985083218 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.854978760766
Vee = 149.753982236201
Vecp = 0.000000000000000E+000
T = 153.833319265868
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4173 -154.22474834
-0.4425 -154.23368903
-0.4642 -154.23376230
-0.4790 -154.23285062
-0.4882 -154.23388429
-0.4948 -154.23601732
-0.5176 -154.25758184
=========== ===================
* Number of unique alpha determinants 613
* Number of unique beta determinants 518
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.205081 s ] [ CPU TIME: 2109.392526 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.205882 s ] [ CPU TIME: 2109.449781 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.206481 s ] [ CPU TIME: 2109.492263 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.383541 GB ] [ VIRT MEM : 8.811050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.206769 s ] [ CPU TIME: 2109.511997 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1569
* Number of threads for diagonalization 72
* Memory(Gb) 0.4016287624835968E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8179081847 2.000035 0.217E-01
2 -153.8598285330 2.000014 0.230E-02
3 -153.8606914376 2.000003 0.165E-03
4 -153.8608037109 2.000000 0.235E-05
5 -153.8608071855 2.000000 0.573E-07
6 -153.8608072838 2.000000 0.150E-08
7 -153.8608072863 2.000000 0.402E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.230482 s ] [ CPU TIME: 2111.189254 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.230833 s ] [ CPU TIME: 2111.212677 s ] <<<<< ..
* Energy of state 1 -153.8608072862893
* S^2 of state 1 1.999999950878884
* Saved determinants 1569
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.333975 s ] [ CPU TIME: 2117.642619 s ] <<<<< ..
* Number of generators 1524
.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.334260 s ] [ CPU TIME: 2117.663982 s ] <<<<< ..
* Number of selectors 1524
* Number of comb teeth 44
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8608072862893
.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.346564 s ] [ CPU TIME: 2118.543350 s ] <<<<< ..
* Number of generators 1524
.. >>>>> [ RES MEM : 3.385220 GB ] [ VIRT MEM : 8.814960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.346856 s ] [ CPU TIME: 2118.564520 s ] <<<<< ..
* Number of selectors 1524
* Number of comb teeth 44
* pt2_n_tasks_max 1
* Number of tasks 1524
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2581889733672142E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2563024583 0.321E-03 1.1857345228 0.1444501056 2.8000
========== ================= =========== =============== =============== =================
n_d = 1569
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.391838 GB ] [ VIRT MEM : 8.813828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.793421 s ] [ CPU TIME: 2347.036830 s ] <<<<< ..
* Number of generators 1524
.. >>>>> [ RES MEM : 3.391838 GB ] [ VIRT MEM : 8.813828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.793703 s ] [ CPU TIME: 2347.055711 s ] <<<<< ..
* Number of selectors 1524
* Number of comb teeth 44
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3627539862456071
Summary at N_det = 1569
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.86080729
# PT2 -0.39546383 0.00011833
# rPT2 -0.34553633 0.00010339
#
# E+PT2 -154.25627112 0.00011833
# E+rPT2 -154.20634362 0.00010339
# ============ =============================
N_det = 1569
N_states = 1
N_sop = 258
* State 1
< S^2 > = 1.99999995087888
E = -153.860807286289
Variance = 1.18468972345958
PT norm = 0.380122038807908
PT2 = -0.395463832737981
rPT2 = -0.345536332813452
E+PT2 = -154.256271119027 +/- 1.183304191194204E-004
E+rPT2 = -154.206343619103 +/- 1.033911465423283E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.845149624965
Vee = 149.682219032603
Vecp = 0.000000000000000E+000
T = 153.852303699028
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3851 -154.23565567
-0.4173 -154.23128732
-0.4425 -154.23370014
-0.4642 -154.23373662
-0.4790 -154.23322198
-0.4882 -154.23379369
-0.4948 -154.23510467
=========== ===================
* Number of unique alpha determinants 1129
* Number of unique beta determinants 878
.. >>>>> [ RES MEM : 3.391903 GB ] [ VIRT MEM : 8.813828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.845577 s ] [ CPU TIME: 2350.461662 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3143
* Number of threads for diagonalization 72
* Memory(Gb) 0.7628075778484344E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8608526846 2.000031 0.225E-01
2 -153.9048426580 2.000015 0.175E-02
3 -153.9056136808 2.000003 0.136E-03
4 -153.9057092256 2.000000 0.167E-05
5 -153.9057121433 2.000000 0.629E-07
6 -153.9057122418 2.000000 0.304E-08
7 -153.9057122464 2.000000 0.166E-09
8 -153.9057122467 2.000000 0.603E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.392952 GB ] [ VIRT MEM : 8.815754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.890832 s ] [ CPU TIME: 2353.608371 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.392952 GB ] [ VIRT MEM : 8.815754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.891152 s ] [ CPU TIME: 2353.631110 s ] <<<<< ..
* Energy of state 1 -153.9057122466547
* S^2 of state 1 2.000000052100528
* Saved determinants 3143
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.086894 s ] [ CPU TIME: 2365.496100 s ] <<<<< ..
* Number of generators 3073
.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.087180 s ] [ CPU TIME: 2365.516965 s ] <<<<< ..
* Number of selectors 3073
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9057122466547
.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.097806 s ] [ CPU TIME: 2366.265057 s ] <<<<< ..
* Number of generators 3073
.. >>>>> [ RES MEM : 3.392265 GB ] [ VIRT MEM : 8.814339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.098086 s ] [ CPU TIME: 2366.286766 s ] <<<<< ..
* Number of selectors 3073
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 3073
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4286581542342902E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2444579238 0.600E-03 1.0811146441 0.1152198472 4.7035
========== ================= =========== =============== =============== =================
n_d = 3143
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.395145 GB ] [ VIRT MEM : 8.813030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.949079 s ] [ CPU TIME: 2733.604188 s ] <<<<< ..
* Number of generators 3073
.. >>>>> [ RES MEM : 3.395145 GB ] [ VIRT MEM : 8.813030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.949364 s ] [ CPU TIME: 2733.622595 s ] <<<<< ..
* Number of selectors 3073
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4431167844989493
Summary at N_det = 3143
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.90571225
# PT2 -0.33860416 0.00015945
# rPT2 -0.30363179 0.00014298
#
# E+PT2 -154.24431641 0.00015945
# E+rPT2 -154.20934403 0.00014298
# ============ =============================
N_det = 3143
N_states = 1
N_sop = 449
* State 1
< S^2 > = 2.00000005210053
E = -153.905712246655
Variance = 1.08052661478608
PT norm = 0.339382109081916
PT2 = -0.338604162254831
rPT2 = -0.303631787407437
E+PT2 = -154.244316408910 +/- 1.594518246286991E-004
E+rPT2 = -154.209344034062 +/- 1.429830105896707E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.860396486663
Vee = 149.625173578519
Vecp = 0.000000000000000E+000
T = 153.879691054444
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3455 -154.23108443
-0.3851 -154.23310406
-0.4173 -154.23163029
-0.4425 -154.23290583
-0.4642 -154.23306446
-0.4790 -154.23283292
-0.4882 -154.23323296
=========== ===================
* Number of unique alpha determinants 2075
* Number of unique beta determinants 1493
.. >>>>> [ RES MEM : 3.395477 GB ] [ VIRT MEM : 8.813030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.008829 s ] [ CPU TIME: 2737.357905 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6299
* Number of threads for diagonalization 72
* Memory(Gb) 0.1460820436477661E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9057415318 2.000019 0.230E-01
2 -153.9577287174 2.000011 0.188E-02
3 -153.9585679482 2.000003 0.101E-03
4 -153.9586738097 2.000000 0.175E-05
5 -153.9586770945 2.000000 0.663E-07
6 -153.9586772201 2.000000 0.235E-08
7 -153.9586772246 2.000000 0.793E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.398796 GB ] [ VIRT MEM : 8.816700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.147801 s ] [ CPU TIME: 2746.711802 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.396626 GB ] [ VIRT MEM : 8.812458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.148470 s ] [ CPU TIME: 2746.759688 s ] <<<<< ..
* Energy of state 1 -153.9586772246111
* S^2 of state 1 1.999999996234661
* Saved determinants 6299
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.396626 GB ] [ VIRT MEM : 8.812458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.413544 s ] [ CPU TIME: 2760.904781 s ] <<<<< ..
* Number of generators 6196
.. >>>>> [ RES MEM : 3.396626 GB ] [ VIRT MEM : 8.812458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.413853 s ] [ CPU TIME: 2760.926407 s ] <<<<< ..
* Number of selectors 6196
* Number of comb teeth 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9586772246111
.. >>>>> [ RES MEM : 3.396435 GB ] [ VIRT MEM : 8.811489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.424379 s ] [ CPU TIME: 2761.649112 s ] <<<<< ..
* Number of generators 6196
.. >>>>> [ RES MEM : 3.396435 GB ] [ VIRT MEM : 8.811489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.424668 s ] [ CPU TIME: 2761.669641 s ] <<<<< ..
* Number of selectors 6196
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 6196
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7704630836844445E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2366720680 0.548E-03 0.9534393695 0.0875010101 7.9524
========== ================= =========== =============== =============== =================
n_d = 6299
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.411568 GB ] [ VIRT MEM : 8.820873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.464935 s ] [ CPU TIME: 3398.808483 s ] <<<<< ..
* Number of generators 6196
.. >>>>> [ RES MEM : 3.411568 GB ] [ VIRT MEM : 8.820873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.465231 s ] [ CPU TIME: 3398.830715 s ] <<<<< ..
* Number of selectors 6196
* Number of comb teeth 80
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5354652186093022
Summary at N_det = 6299
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.95867722
# PT2 -0.27789740 0.00014787
# rPT2 -0.25554752 0.00013598
#
# E+PT2 -154.23657463 0.00014787
# E+rPT2 -154.21422475 0.00013598
# ============ =============================
N_det = 6299
N_states = 1
N_sop = 862
* State 1
< S^2 > = 1.99999999623466
E = -153.958677224611
Variance = 0.953506879833114
PT norm = 0.295734360671541
PT2 = -0.277897403506520
rPT2 = -0.255547520898304
E+PT2 = -154.236574628118 +/- 1.478694159643569E-004
E+rPT2 = -154.214224745509 +/- 1.359770267356418E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.859344793899
Vee = 149.547539963067
Vecp = 0.000000000000000E+000
T = 153.903307999177
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3036 -154.24016366
-0.3455 -154.23648471
-0.3851 -154.23579098
-0.4173 -154.23435176
-0.4425 -154.23464000
-0.4642 -154.23450059
-0.4790 -154.23420314
=========== ===================
* Number of unique alpha determinants 3937
* Number of unique beta determinants 2462
.. >>>>> [ RES MEM : 3.407551 GB ] [ VIRT MEM : 8.814075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.532053 s ] [ CPU TIME: 3403.513163 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 12612
* Number of threads for diagonalization 72
* Memory(Gb) 0.2848116308450699E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9586911787 2.000008 0.202E-01
2 -154.0091836393 2.000007 0.136E-02
3 -154.0100078925 2.000001 0.128E-03
4 -154.0101251447 2.000000 0.200E-05
5 -154.0101291606 2.000000 0.752E-07
6 -154.0101293105 2.000000 0.331E-08
7 -154.0101293170 2.000000 0.144E-09
8 -154.0101293173 2.000000 0.692E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.419632 GB ] [ VIRT MEM : 8.828201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.704058 s ] [ CPU TIME: 3415.831373 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.414677 GB ] [ VIRT MEM : 8.819725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.705111 s ] [ CPU TIME: 3415.907570 s ] <<<<< ..
* Energy of state 1 -154.0101293173068
* S^2 of state 1 1.999999965890347
* Saved determinants 12612
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.414860 GB ] [ VIRT MEM : 8.819725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.057026 s ] [ CPU TIME: 3433.497702 s ] <<<<< ..
* Number of generators 12336
.. >>>>> [ RES MEM : 3.414860 GB ] [ VIRT MEM : 8.819725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.057351 s ] [ CPU TIME: 3433.521557 s ] <<<<< ..
* Number of selectors 12336
* Number of comb teeth 94
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0101293173068
.. >>>>> [ RES MEM : 3.409893 GB ] [ VIRT MEM : 8.814075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.069155 s ] [ CPU TIME: 3434.356863 s ] <<<<< ..
* Number of generators 12336
.. >>>>> [ RES MEM : 3.409893 GB ] [ VIRT MEM : 8.814075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.069468 s ] [ CPU TIME: 3434.379788 s ] <<<<< ..
* Number of selectors 12336
* Number of comb teeth 94
* pt2_n_tasks_max 2
* Number of tasks 12593
* Number of fragmented tasks 257
* Number of threads for PT2 72
* Memory (Gb) 0.1454512876272201
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2334365033 0.824E-03 0.8252894506 0.0647899842 7.4792
5 -154.2339222398 0.537E-03 0.8270053808 0.0649441562 9.1581
8 -154.2340757954 0.361E-03 0.8276842727 0.0649727460 11.2326
13 -154.2341525177 0.269E-03 0.8280573598 0.0649904290 12.8936
========== ================= =========== =============== =============== =================
n_d = 12612
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.574841 GB ] [ VIRT MEM : 8.966782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.617368 s ] [ CPU TIME: 4395.108781 s ] <<<<< ..
* Number of generators 12336
.. >>>>> [ RES MEM : 3.574841 GB ] [ VIRT MEM : 8.966782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.617679 s ] [ CPU TIME: 4395.132155 s ] <<<<< ..
* Number of selectors 12336
* Number of comb teeth 94
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6220321419957576
Summary at N_det = 12612
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.01012932
# PT2 -0.22390863 0.00023762
# rPT2 -0.21025321 0.00022313
#
# E+PT2 -154.23403795 0.00023762
# E+rPT2 -154.22038252 0.00022313
# ============ =============================
N_det = 12612
N_states = 1
N_sop = 1654
* State 1
< S^2 > = 1.99999996589035
E = -154.010129317307
Variance = 0.827756444639582
PT norm = 0.254848080141979
PT2 = -0.223908634623067
rPT2 = -0.210253205328908
E+PT2 = -154.234037951930 +/- 2.376202037647133E-004
E+rPT2 = -154.220382522636 +/- 2.231285523068090E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.880332500316
Vee = 149.484266919352
Vecp = 0.000000000000000E+000
T = 153.936116656612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2555 -154.24896652
-0.3036 -154.24492526
-0.3455 -154.24149329
-0.3851 -154.23987256
-0.4173 -154.23823792
-0.4425 -154.23788446
-0.4642 -154.23743159
=========== ===================
* Number of unique alpha determinants 7223
* Number of unique beta determinants 4061
.. >>>>> [ RES MEM : 3.575592 GB ] [ VIRT MEM : 8.966782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.720306 s ] [ CPU TIME: 4402.315134 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 25231
* Number of threads for diagonalization 72
* Memory(Gb) 0.5492387712001801E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0101312379 2.000001 0.158E-01
2 -154.0550839689 2.000004 0.721E-03
3 -154.0557032861 2.000001 0.110E-03
4 -154.0557936144 2.000000 0.192E-05
5 -154.0557976610 2.000000 0.833E-07
6 -154.0557978281 2.000000 0.398E-08
7 -154.0557978368 2.000000 0.187E-09
8 -154.0557978373 2.000000 0.991E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.599880 GB ] [ VIRT MEM : 8.997578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.294245 s ] [ CPU TIME: 4442.960803 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.589890 GB ] [ VIRT MEM : 8.980206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.295985 s ] [ CPU TIME: 4443.084689 s ] <<<<< ..
* Energy of state 1 -154.0557978372526
* S^2 of state 1 1.999999989746786
* Saved determinants 25231
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.582943 GB ] [ VIRT MEM : 8.968483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.734624 s ] [ CPU TIME: 4462.424650 s ] <<<<< ..
* Number of generators 24699
.. >>>>> [ RES MEM : 3.582943 GB ] [ VIRT MEM : 8.968483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.734963 s ] [ CPU TIME: 4462.448694 s ] <<<<< ..
* Number of selectors 24699
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0557978372526
.. >>>>> [ RES MEM : 3.585716 GB ] [ VIRT MEM : 8.971474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.751871 s ] [ CPU TIME: 4463.629061 s ] <<<<< ..
* Number of generators 24699
.. >>>>> [ RES MEM : 3.585716 GB ] [ VIRT MEM : 8.971474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.752316 s ] [ CPU TIME: 4463.660883 s ] <<<<< ..
* Number of selectors 24699
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 25285
* Number of fragmented tasks 293
* Number of threads for PT2 72
* Memory (Gb) 0.2821504389122129
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2342614455 0.123E-02 0.7086666714 0.0480880894 9.7357
4 -154.2337861525 0.782E-03 0.7070826436 0.0479521414 12.1273
6 -154.2336323016 0.483E-03 0.7048619785 0.0479885721 13.3700
7 -154.2336673549 0.403E-03 0.7047179972 0.0480117544 14.5480
9 -154.2336037800 0.294E-03 0.7048619655 0.0479740290 18.2309
18 -154.2333587727 0.154E-03 0.7039714728 0.0479049138 19.3883
20 -154.2334077576 0.144E-03 0.7042804603 0.0479133593 21.4084
========== ================= =========== =============== =============== =================
n_d = 25231
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.850655 GB ] [ VIRT MEM : 9.202633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.706603 s ] [ CPU TIME: 6027.226730 s ] <<<<< ..
* Number of generators 24699
.. >>>>> [ RES MEM : 3.850655 GB ] [ VIRT MEM : 9.202633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.706972 s ] [ CPU TIME: 6027.254001 s ] <<<<< ..
* Number of selectors 24699
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6979253859693583
Summary at N_det = 25231
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.05579784
# PT2 -0.17765342 0.00013668
# rPT2 -0.16952960 0.00013043
#
# E+PT2 -154.23345126 0.00013668
# E+rPT2 -154.22532743 0.00013043
# ============ =============================
N_det = 25231
N_states = 1
N_sop = 3075
* State 1
< S^2 > = 1.99999998974679
E = -154.055797837253
Variance = 0.704556009374640
PT norm = 0.218905870090838
PT2 = -0.177653417936600
rPT2 = -0.169529596953827
E+PT2 = -154.233451255189 +/- 1.366813441996811E-004
E+rPT2 = -154.225327434206 +/- 1.304311139206369E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.892321727141
Vee = 149.428038691793
Vecp = 0.000000000000000E+000
T = 153.958665591051
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2103 -154.24591276
-0.2555 -154.24734027
-0.3036 -154.24565982
-0.3455 -154.24338665
-0.3851 -154.24197114
-0.4173 -154.24056275
-0.4425 -154.24005208
=========== ===================
* Number of unique alpha determinants 13257
* Number of unique beta determinants 6667
.. >>>>> [ RES MEM : 3.853706 GB ] [ VIRT MEM : 9.202633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.934803 s ] [ CPU TIME: 6043.551486 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 50470
* Number of threads for diagonalization 72
* Memory(Gb) 0.1062212958931923
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0557979076 2.000000 0.127E-01
2 -154.0955931679 2.000003 0.469E-03
3 -154.0962198658 2.000000 0.108E-03
4 -154.0962951315 2.000000 0.264E-05
5 -154.0963002733 2.000000 0.141E-06
6 -154.0963005623 2.000000 0.759E-08
7 -154.0963005792 2.000000 0.406E-09
8 -154.0963005802 2.000000 0.258E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.897301 GB ] [ VIRT MEM : 9.266281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.259052 s ] [ CPU TIME: 6138.661525 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.877205 GB ] [ VIRT MEM : 9.231606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.262069 s ] [ CPU TIME: 6138.879087 s ] <<<<< ..
* Energy of state 1 -154.0963005801627
* S^2 of state 1 2.000000030098072
* Saved determinants 50470
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.856415 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.995328 s ] [ CPU TIME: 6170.678150 s ] <<<<< ..
* Number of generators 49252
.. >>>>> [ RES MEM : 3.856415 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.995783 s ] [ CPU TIME: 6170.710682 s ] <<<<< ..
* Number of selectors 49252
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0963005801627
.. >>>>> [ RES MEM : 3.857418 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.018771 s ] [ CPU TIME: 6172.360949 s ] <<<<< ..
* Number of generators 49252
.. >>>>> [ RES MEM : 3.857418 GB ] [ VIRT MEM : 9.208652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.019164 s ] [ CPU TIME: 6172.390399 s ] <<<<< ..
* Number of selectors 49252
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53693
* Number of fragmented tasks 3532
* Number of threads for PT2 72
* Memory (Gb) 0.5555545018613338
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2334678052 0.122E-02 0.5859408827 0.0343655793 14.7547
6 -154.2334350396 0.515E-03 0.5848438608 0.0343778802 17.0275
7 -154.2336407638 0.575E-03 0.5854931112 0.0344330623 22.0139
15 -154.2336122963 0.282E-03 0.5858321864 0.0343920721 25.0504
19 -154.2337323618 0.252E-03 0.5862628967 0.0344260352 32.6115
28 -154.2335015857 0.241E-03 0.5846125107 0.0344038438 34.5634
29 -154.2334535845 0.232E-03 0.5844349227 0.0343914005 36.5045
========== ================= =========== =============== =============== =================
n_d = 50470
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.279346 GB ] [ VIRT MEM : 9.564140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.919144 s ] [ CPU TIME: 8943.055680 s ] <<<<< ..
* Number of generators 49252
.. >>>>> [ RES MEM : 4.279346 GB ] [ VIRT MEM : 9.564140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.919532 s ] [ CPU TIME: 8943.084575 s ] <<<<< ..
* Number of selectors 49252
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7650699394342990
Summary at N_det = 50470
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09630058
# PT2 -0.13728080 0.00019137
# rPT2 -0.13271284 0.00018500
#
# E+PT2 -154.23358138 0.00019137
# E+rPT2 -154.22901342 0.00018500
# ============ =============================
N_det = 50470
N_states = 1
N_sop = 5778
* State 1
< S^2 > = 2.00000003009807
E = -154.096300580163
Variance = 0.585023016222945
PT norm = 0.185525894425793
PT2 = -0.137280795882567
rPT2 = -0.132712838879581
E+PT2 = -154.233581376045 +/- 1.913711598179063E-004
E+rPT2 = -154.229013419042 +/- 1.850033701788691E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.849694800600
Vee = 149.336871520959
Vecp = 0.000000000000000E+000
T = 153.966703092434
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1695 -154.24230024
-0.2103 -154.24395329
-0.2555 -154.24544410
-0.3036 -154.24494036
-0.3455 -154.24359401
-0.3851 -154.24259070
-0.4173 -154.24151964
=========== ===================
* Number of unique beta determinants 11453
* Number of unique alpha determinants 24445
.. >>>>> [ RES MEM : 4.273491 GB ] [ VIRT MEM : 9.552952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.621825 s ] [ CPU TIME: 8992.872074 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 100961
* Number of threads for diagonalization 72
* Memory(Gb) 0.2062337175011635
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0963009649 2.000000 0.825E-02
2 -154.1236886954 2.000003 0.263E-03
3 -154.1242645238 2.000000 0.301E-04
4 -154.1243008622 2.000000 0.469E-05
5 -154.1243057282 2.000000 0.231E-06
6 -154.1243061480 2.000000 0.147E-07
7 -154.1243061809 2.000000 0.959E-09
8 -154.1243061833 2.000000 0.665E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.359142 GB ] [ VIRT MEM : 9.678772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.062001 s ] [ CPU TIME: 9309.354357 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.318546 GB ] [ VIRT MEM : 9.610405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.067578 s ] [ CPU TIME: 9309.755835 s ] <<<<< ..
* Energy of state 1 -154.1243061832654
* S^2 of state 1 1.999999974568106
* Saved determinants 100961
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.277653 GB ] [ VIRT MEM : 9.564991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.526947 s ] [ CPU TIME: 9364.806007 s ] <<<<< ..
* Number of generators 98255
.. >>>>> [ RES MEM : 4.277653 GB ] [ VIRT MEM : 9.564991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.527460 s ] [ CPU TIME: 9364.844114 s ] <<<<< ..
* Number of selectors 98255
* Number of comb teeth 100
* pt2_n_tasks_max 10
* PT2 Energy denominator -154.1243061832654
.. >>>>> [ RES MEM : 4.284801 GB ] [ VIRT MEM : 9.572372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.574307 s ] [ CPU TIME: 9368.206311 s ] <<<<< ..
* Number of generators 98255
.. >>>>> [ RES MEM : 4.284801 GB ] [ VIRT MEM : 9.572372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.574826 s ] [ CPU TIME: 9368.244085 s ] <<<<< ..
* Number of selectors 98255
* Number of comb teeth 100
* pt2_n_tasks_max 10
* Number of tasks 109568
* Number of fragmented tasks 4505
* Number of threads for PT2 72
* Memory (Gb) 1.102537057735026
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2337039088 0.929E-03 0.4950445673 0.0257759591 22.4044
4 -154.2346832399 0.108E-02 0.4993381227 0.0260177330 24.7645
7 -154.2346374988 0.556E-03 0.4985784509 0.0260167881 27.1426
8 -154.2342028001 0.654E-03 0.4964744759 0.0259203821 31.4904
10 -154.2345438637 0.561E-03 0.4987507528 0.0259614139 35.5904
12 -154.2347886656 0.458E-03 0.5001706523 0.0260044677 38.3436
14 -154.2348841493 0.406E-03 0.5004583667 0.0260337546 42.6721
19 -154.2349435099 0.354E-03 0.5004487740 0.0260631745 44.3664
27 -154.2347715958 0.243E-03 0.4994195253 0.0260340385 48.7804
28 -154.2347775116 0.235E-03 0.4993348664 0.0260401057 55.4787
34 -154.2347955160 0.207E-03 0.4996610216 0.0260334324 59.9200
41 -154.2348774653 0.171E-03 0.4999892265 0.0260522535 61.5660
43 -154.2347099361 0.166E-03 0.4989247175 0.0260266432 67.0351
47 -154.2346355775 0.151E-03 0.4985075340 0.0260139928 69.0850
========== ================= =========== =============== =============== =================
n_d = 100961
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.506702 GB ] [ VIRT MEM : 10.669350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.041483 s ] [ CPU TIME: 14321.627067 s ] <<<<< ..
* Number of generators 98255
.. >>>>> [ RES MEM : 5.506702 GB ] [ VIRT MEM : 10.669350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.041975 s ] [ CPU TIME: 14321.662546 s ] <<<<< ..
* Number of selectors 98255
* Number of comb teeth 100
* pt2_n_tasks_max 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8105669704215435
Summary at N_det = 100961
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12430618
# PT2 -0.11034784 0.00014803
# rPT2 -0.10754990 0.00014427
#
# E+PT2 -154.23465402 0.00014803
# E+rPT2 -154.23185608 0.00014427
# ============ =============================
N_det = 100961
N_states = 1
N_sop = 10968
* State 1
< S^2 > = 1.99999997456811
E = -154.124306183265
Variance = 0.498665794501625
PT norm = 0.161292587227245
PT2 = -0.110347838228873
rPT2 = -0.107549895571035
E+PT2 = -154.234654021494 +/- 1.480255050635484E-004
E+rPT2 = -154.231856078836 +/- 1.442722201627030E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.822528247714
Vee = 149.272769659956
Vecp = 0.000000000000000E+000
T = 153.975632797448
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1327 -154.24400600
-0.1695 -154.24306837
-0.2103 -154.24379587
-0.2555 -154.24483177
-0.3036 -154.24462402
-0.3455 -154.24370610
-0.3851 -154.24294801
=========== ===================
* Number of unique beta determinants 21408
* Number of unique alpha determinants 45064
.. >>>>> [ RES MEM : 5.512318 GB ] [ VIRT MEM : 10.673111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.587988 s ] [ CPU TIME: 14431.812780 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 201935
* Number of threads for diagonalization 72
* Memory(Gb) 0.4010575003921986
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1243063393 2.000000 0.459E-02
2 -154.1400656422 2.000001 0.232E-03
3 -154.1404863915 2.000000 0.344E-04
4 -154.1405334523 2.000000 0.738E-05
5 -154.1405421054 2.000000 0.509E-06
6 -154.1405430239 2.000000 0.317E-07
7 -154.1405430990 2.000000 0.246E-08
8 -154.1405431051 2.000000 0.240E-09
9 -154.1405431057 2.000000 0.260E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.744186 GB ] [ VIRT MEM : 10.921986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.172052 s ] [ CPU TIME: 15321.220907 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.654041 GB ] [ VIRT MEM : 10.786236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.183431 s ] [ CPU TIME: 15322.039175 s ] <<<<< ..
* Energy of state 1 -154.1405431057188
* S^2 of state 1 2.000000017850424
* Saved determinants 201935
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.584320 GB ] [ VIRT MEM : 10.714947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.666983 s ] [ CPU TIME: 15388.627365 s ] <<<<< ..
* Number of generators 195770
.. >>>>> [ RES MEM : 5.584320 GB ] [ VIRT MEM : 10.714947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.667710 s ] [ CPU TIME: 15388.680686 s ] <<<<< ..
* Number of selectors 195770
* Number of comb teeth 100
* pt2_n_tasks_max 20
* PT2 Energy denominator -154.1405431057188
.. >>>>> [ RES MEM : 5.603680 GB ] [ VIRT MEM : 10.735943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.772627 s ] [ CPU TIME: 15396.214936 s ] <<<<< ..
* Number of generators 195770
.. >>>>> [ RES MEM : 5.603680 GB ] [ VIRT MEM : 10.735943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.773371 s ] [ CPU TIME: 15396.268914 s ] <<<<< ..
* Number of selectors 195770
* Number of comb teeth 100
* pt2_n_tasks_max 20
* Number of tasks 216825
* Number of fragmented tasks 5205
* Number of threads for PT2 72
* Memory (Gb) 2.196402445062995
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2356069146 0.308E-03 0.4474013038 0.0214543731 30.7167
5 -154.2365283010 0.860E-03 0.4521125865 0.0216370655 34.8408
6 -154.2365665399 0.676E-03 0.4527228891 0.0216323296 38.6623
7 -154.2363773492 0.661E-03 0.4509605426 0.0216216951 54.4510
12 -154.2353312083 0.526E-03 0.4458101864 0.0214099581 57.8442
14 -154.2355705105 0.476E-03 0.4472967671 0.0214501193 59.8154
18 -154.2355869357 0.424E-03 0.4477298694 0.0214402436 62.2865
20 -154.2355512076 0.381E-03 0.4476402353 0.0214270133 68.5862
23 -154.2354282955 0.350E-03 0.4470507081 0.0213977763 74.3188
24 -154.2354679499 0.337E-03 0.4470616262 0.0214119632 82.7182
30 -154.2356185308 0.263E-03 0.4477284149 0.0214440647 84.2525
31 -154.2356353457 0.248E-03 0.4477429228 0.0214490542 89.7619
34 -154.2354988823 0.247E-03 0.4469632033 0.0214226483 95.6264
40 -154.2354936852 0.215E-03 0.4472420231 0.0214100368 99.1922
43 -154.2355791521 0.218E-03 0.4474769647 0.0214347350 100.2707
46 -154.2355086567 0.206E-03 0.4469083000 0.0214275428 103.9323
50 -154.2355474840 0.209E-03 0.4472068949 0.0214310808 105.0452
51 -154.2355146976 0.208E-03 0.4470175160 0.0214255409 113.8612
54 -154.2354900979 0.195E-03 0.4468761979 0.0214210398 115.3173
69 -154.2353928664 0.151E-03 0.4462679348 0.0214048531 118.3373
71 -154.2354082055 0.148E-03 0.4463077354 0.0214094527 120.2630
74 -154.2354629362 0.135E-03 0.4466605264 0.0214176845 127.1775
84 -154.2354511729 0.116E-03 0.4466545176 0.0214125069 132.4395
95 -154.2354348144 0.103E-03 0.4465663094 0.0214087320 136.2956
========== ================= =========== =============== =============== =================
n_d = 201935
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.156158 GB ] [ VIRT MEM : 11.007347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.757267 s ] [ CPU TIME: 25179.760168 s ] <<<<< ..
* Number of generators 195770
.. >>>>> [ RES MEM : 6.156158 GB ] [ VIRT MEM : 11.007347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.757985 s ] [ CPU TIME: 25179.811818 s ] <<<<< ..
* Number of selectors 195770
* Number of comb teeth 100
* pt2_n_tasks_max 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8368345628244968
Summary at N_det = 201935
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14054311
# PT2 -0.09488328 0.00010213
# rPT2 -0.09289464 0.00009999
#
# E+PT2 -154.23542638 0.00010213
# E+rPT2 -154.23343775 0.00009999
# ============ =============================
N_det = 201935
N_states = 1
N_sop = 19683
* State 1
< S^2 > = 2.00000001785042
E = -154.140543105719
Variance = 0.446506113846199
PT norm = 0.146312825783467
PT2 = -9.488327839945414E-002
rPT2 = -9.289464165428042E-002
E+PT2 = -154.235426384118 +/- 1.021260511879882E-004
E+rPT2 = -154.233437747373 +/- 9.998561483863565E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.796490477599
Vee = 149.222729040600
Vecp = 0.000000000000000E+000
T = 153.983398724235
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1075 -154.24346340
-0.1327 -154.24379755
-0.1695 -154.24324300
-0.2103 -154.24371764
-0.2555 -154.24451997
-0.3036 -154.24442331
-0.3455 -154.24373319
=========== ===================
* Number of unique beta determinants 39804
* Number of unique alpha determinants 79310
.. >>>>> [ RES MEM : 6.294773 GB ] [ VIRT MEM : 11.197773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 367.525419 s ] [ CPU TIME: 25447.436426 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 403879
* Number of threads for diagonalization 72
* Memory(Gb) 0.7700443081557751
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1405431456 2.000000 0.265E-02
2 -154.1498386495 2.000001 0.197E-03
3 -154.1500954297 2.000000 0.416E-04
4 -154.1501447458 2.000000 0.563E-05
5 -154.1501545798 2.000000 0.623E-06
6 -154.1501556876 2.000000 0.410E-07
7 -154.1501557842 2.000000 0.363E-08
8 -154.1501557931 2.000000 0.408E-09
9 -154.1501557941 2.000000 0.568E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.511456 GB ] [ VIRT MEM : 11.504459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.708643 s ] [ CPU TIME: 27644.063993 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.150578 GB ] [ VIRT MEM : 11.052788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.754026 s ] [ CPU TIME: 27647.324062 s ] <<<<< ..
* Energy of state 1 -154.1501557940888
* S^2 of state 1 2.000000022491531
* Saved determinants 403879
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.153358 GB ] [ VIRT MEM : 11.052788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.044895 s ] [ CPU TIME: 27749.501961 s ] <<<<< ..
* Number of generators 388992
.. >>>>> [ RES MEM : 6.153358 GB ] [ VIRT MEM : 11.052788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.046099 s ] [ CPU TIME: 27749.589145 s ] <<<<< ..
* Number of selectors 388992
* Number of comb teeth 100
* pt2_n_tasks_max 39
* PT2 Energy denominator -154.1501557940888
.. >>>>> [ RES MEM : 6.188099 GB ] [ VIRT MEM : 11.088074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.267801 s ] [ CPU TIME: 27765.510587 s ] <<<<< ..
* Number of generators 388992
.. >>>>> [ RES MEM : 6.188099 GB ] [ VIRT MEM : 11.088074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.269035 s ] [ CPU TIME: 27765.600710 s ] <<<<< ..
* Number of selectors 388992
* Number of comb teeth 100
* pt2_n_tasks_max 39
* Number of tasks 428660
* Number of fragmented tasks 5650
* Number of threads for PT2 72
* Memory (Gb) 4.384004264473915
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2358899773 0.798E-03 0.4156541894 0.0187343253 62.2876
6 -154.2358298659 0.524E-03 0.4137452728 0.0187826514 63.7305
7 -154.2356275454 0.456E-03 0.4123637891 0.0187608035 68.5075
8 -154.2351584325 0.582E-03 0.4100304347 0.0186612237 85.5507
14 -154.2355974031 0.384E-03 0.4131839444 0.0187116968 92.5596
15 -154.2357682510 0.397E-03 0.4139347560 0.0187531355 107.2945
20 -154.2358562251 0.343E-03 0.4144151753 0.0187688962 120.4459
27 -154.2356731252 0.345E-03 0.4134484201 0.0187325028 132.2845
30 -154.2359487274 0.342E-03 0.4149685693 0.0187838419 136.3636
35 -154.2361089665 0.308E-03 0.4157994548 0.0188121680 138.5433
37 -154.2360808516 0.291E-03 0.4155743654 0.0188089048 142.1705
40 -154.2362615890 0.273E-03 0.4167512742 0.0188352541 153.1175
42 -154.2362915038 0.263E-03 0.4168342347 0.0188437653 165.9726
47 -154.2362030251 0.251E-03 0.4163428517 0.0188265980 170.2735
58 -154.2360499910 0.218E-03 0.4153945335 0.0188023824 171.7888
60 -154.2360920861 0.212E-03 0.4155632006 0.0188119327 183.2095
69 -154.2361170083 0.191E-03 0.4158018064 0.0188126850 191.0565
71 -154.2360916240 0.181E-03 0.4155954798 0.0188099889 193.0183
80 -154.2361278576 0.160E-03 0.4158619761 0.0188145284 209.1863
81 -154.2361103979 0.159E-03 0.4157490027 0.0188117620 210.5155
97 -154.2360056307 0.135E-03 0.4153133011 0.0187872550 225.4361
112 -154.2359753009 0.118E-03 0.4152344460 0.0187791211 232.1476
126 -154.2359174103 0.112E-03 0.4150019701 0.0187662059 238.4318
131 -154.2358940312 0.108E-03 0.4149621216 0.0187590331 242.0956
132 -154.2358835607 0.108E-03 0.4148859824 0.0187576570 246.1698
========== ================= =========== =============== =============== =================
n_d = 403879
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.035931 GB ] [ VIRT MEM : 11.479515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.777974 s ] [ CPU TIME: 45434.830542 s ] <<<<< ..
* Number of generators 388992
.. >>>>> [ RES MEM : 7.035931 GB ] [ VIRT MEM : 11.479515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.779144 s ] [ CPU TIME: 45434.915174 s ] <<<<< ..
* Number of selectors 388992
* Number of comb teeth 100
* pt2_n_tasks_max 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8524008153157047
Summary at N_det = 403879
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15015579
# PT2 -0.08574113 0.00010710
# rPT2 -0.08416227 0.00010513
#
# E+PT2 -154.23589693 0.00010710
# E+rPT2 -154.23431807 0.00010513
# ============ =============================
N_det = 403879
N_states = 1
N_sop = 32064
* State 1
< S^2 > = 2.00000002249153
E = -154.150155794089
Variance = 0.414971979899685
PT norm = 0.136966044170960
PT2 = -8.574113261856804E-002
rPT2 = -8.416227384094861E-002
E+PT2 = -154.235896926707 +/- 1.071003439651853E-004
E+rPT2 = -154.234318067930 +/- 1.051281712985640E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.788969738943
Vee = 149.195950873837
Vecp = 0.000000000000000E+000
T = 153.993043463972
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0929 -154.24280257
-0.1075 -154.24321681
-0.1327 -154.24359731
-0.1695 -154.24324816
-0.2103 -154.24362961
-0.2555 -154.24430648
-0.3036 -154.24426580
=========== ===================
* Number of unique beta determinants 72284
* Number of unique alpha determinants 140404
.. >>>>> [ RES MEM : 6.758095 GB ] [ VIRT MEM : 11.284431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 663.539923 s ] [ CPU TIME: 46132.164454 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 807912
* Number of threads for diagonalization 72
* Memory(Gb) 1.486355382949114
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1501557953 2.000000 0.195E-02
2 -154.1570889919 2.000001 0.187E-03
3 -154.1572940503 2.000000 0.367E-04
4 -154.1573445440 2.000000 0.560E-05
5 -154.1573564026 2.000000 0.708E-06
6 -154.1573578311 2.000000 0.548E-07
7 -154.1573579644 2.000000 0.534E-08
8 -154.1573579773 2.000000 0.637E-09
9 -154.1573579789 2.000000 0.876E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.710350 GB ] [ VIRT MEM : 11.515434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 745.512961 s ] [ CPU TIME: 51827.887085 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.988148 GB ] [ VIRT MEM : 10.612103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 745.609771 s ] [ CPU TIME: 51834.690810 s ] <<<<< ..
* Energy of state 1 -154.1573579788911
* S^2 of state 1 2.000000041577486
* Saved determinants 807912
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.927578 GB ] [ VIRT MEM : 10.546497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 754.900628 s ] [ CPU TIME: 51993.668325 s ] <<<<< ..
* Number of generators 772968
.. >>>>> [ RES MEM : 5.927578 GB ] [ VIRT MEM : 10.546497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 754.902656 s ] [ CPU TIME: 51993.814527 s ] <<<<< ..
* Number of selectors 772968
* Number of comb teeth 100
* pt2_n_tasks_max 78
* PT2 Energy denominator -154.1573579788911
.. >>>>> [ RES MEM : 6.033627 GB ] [ VIRT MEM : 10.653049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 755.364314 s ] [ CPU TIME: 52026.970692 s ] <<<<< ..
* Number of generators 772968
.. >>>>> [ RES MEM : 6.033627 GB ] [ VIRT MEM : 10.653049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 755.366315 s ] [ CPU TIME: 52027.115084 s ] <<<<< ..
* Number of selectors 772968
* Number of comb teeth 100
* pt2_n_tasks_max 78
* Number of tasks 839440
* Number of fragmented tasks 6006
* Number of threads for PT2 72
* Memory (Gb) 8.760744323432446
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2376000135 0.201E-02 0.3978415064 0.0170578640 89.6197
4 -154.2373374616 0.146E-02 0.3967646912 0.0170015654 98.7048
5 -154.2369485423 0.115E-02 0.3943419517 0.0169495087 134.0528
8 -154.2364605423 0.928E-03 0.3911261866 0.0168733465 140.4548
9 -154.2363365279 0.820E-03 0.3906028880 0.0168441997 150.1639
14 -154.2358746537 0.503E-03 0.3875597900 0.0167841197 161.4948
19 -154.2359144157 0.437E-03 0.3884003617 0.0167679817 182.1872
20 -154.2359382045 0.414E-03 0.3885651475 0.0167713138 199.8219
27 -154.2359206761 0.371E-03 0.3884284613 0.0167713932 211.1758
28 -154.2359400310 0.349E-03 0.3884458816 0.0167779673 213.5658
29 -154.2359552550 0.337E-03 0.3884751456 0.0167837955 215.4248
30 -154.2360490157 0.342E-03 0.3891274349 0.0167969417 223.2028
32 -154.2361074801 0.313E-03 0.3896449090 0.0167989894 233.8198
34 -154.2360491644 0.301E-03 0.3894712604 0.0167827759 239.4418
42 -154.2364252184 0.270E-03 0.3912953557 0.0168638048 250.7479
43 -154.2364714681 0.268E-03 0.3915980289 0.0168701788 253.4038
44 -154.2365054162 0.274E-03 0.3917286252 0.0168784836 255.0199
46 -154.2364754532 0.257E-03 0.3916078543 0.0168716437 283.8451
50 -154.2363383596 0.257E-03 0.3908897702 0.0168442968 294.1608
54 -154.2363183135 0.232E-03 0.3907875203 0.0168392409 297.1072
63 -154.2362243592 0.212E-03 0.3904840445 0.0168161692 310.7044
73 -154.2363208966 0.186E-03 0.3910447384 0.0168323179 318.1431
80 -154.2364065054 0.179E-03 0.3915748932 0.0168468643 320.0878
84 -154.2364151223 0.173E-03 0.3916068605 0.0168488685 330.0031
89 -154.2363889666 0.169E-03 0.3914849908 0.0168427694 337.6188
91 -154.2364421051 0.166E-03 0.3917476286 0.0168535876 348.5558
104 -154.2364983593 0.155E-03 0.3920769141 0.0168627615 350.6554
105 -154.2364869224 0.154E-03 0.3920188080 0.0168604831 353.5371
107 -154.2365658830 0.156E-03 0.3923963059 0.0168771009 372.0131
115 -154.2365400007 0.147E-03 0.3922808048 0.0168712132 394.7818
128 -154.2366201930 0.130E-03 0.3927459385 0.0168848442 434.1787
========== ================= =========== =============== =============== =================
n_d = 807912
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.577309 GB ] [ VIRT MEM : 11.507893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1192.310695 s ] [ CPU TIME: 83100.257349 s ] <<<<< ..
* Number of generators 772968
.. >>>>> [ RES MEM : 7.577309 GB ] [ VIRT MEM : 11.507893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1192.312697 s ] [ CPU TIME: 83100.401640 s ] <<<<< ..
* Number of selectors 772968
* Number of comb teeth 100
* pt2_n_tasks_max 78
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8635465436090037
Summary at N_det = 807912
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15735798
# PT2 -0.07925671 0.00011414
# rPT2 -0.07794069 0.00011225
#
# E+PT2 -154.23661469 0.00011414
# E+rPT2 -154.23529867 0.00011225
# ============ =============================
N_det = 807912
N_states = 1
N_sop = 52159
* State 1
< S^2 > = 2.00000004157749
E = -154.157357978891
Variance = 0.392694418647068
PT norm = 0.129941538088029
PT2 = -7.925670784654637E-002
rPT2 = -7.794069454841893E-002
E+PT2 = -154.236614686738 +/- 1.141419495454289E-004
E+rPT2 = -154.235298673440 +/- 1.122466863234589E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.790436876204
Vee = 149.178097961932
Vecp = 0.000000000000000E+000
T = 154.005161328336
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0842 -154.24758319
-0.0929 -154.24479904
-0.1075 -154.24401099
-0.1327 -154.24391895
-0.1695 -154.24349646
-0.2103 -154.24374968
-0.2555 -154.24430419
=========== ===================
* Number of unique beta determinants 128303
* Number of unique alpha determinants 250033
.. >>>>> [ RES MEM : 7.910210 GB ] [ VIRT MEM : 12.306190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1218.922978 s ] [ CPU TIME: 84980.471904 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1615866
* Number of threads for diagonalization 72
* Memory(Gb) 2.881727762520313
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1573579860 2.000000 0.161E-02
2 -154.1632299263 2.000001 0.159E-03
3 -154.1634014561 2.000000 0.307E-04
4 -154.1634460808 2.000000 0.467E-05
5 -154.1634574251 2.000000 0.696E-06
6 -154.1634589256 2.000000 0.627E-07
7 -154.1634590840 2.000000 0.705E-08
8 -154.1634591009 2.000000 0.962E-09
9 -154.1634591032 2.000000 0.136E-09
10 -154.1634591035 2.000000 0.199E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.656403 GB ] [ VIRT MEM : 13.324184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1475.733345 s ] [ CPU TIME: 102590.342933 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.139599 GB ] [ VIRT MEM : 11.517532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1475.913899 s ] [ CPU TIME: 102597.049001 s ] <<<<< ..
* Energy of state 1 -154.1634591035389
* S^2 of state 1 2.000000032510096
* Saved determinants 1615866
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.099339 GB ] [ VIRT MEM : 11.267288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1494.788229 s ] [ CPU TIME: 102862.494141 s ] <<<<< ..
* Number of generators 1537613
.. >>>>> [ RES MEM : 7.099339 GB ] [ VIRT MEM : 11.267288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1494.791911 s ] [ CPU TIME: 102862.759043 s ] <<<<< ..
* Number of selectors 1537613
* Number of comb teeth 100
* pt2_n_tasks_max 154
* PT2 Energy denominator -154.1634591035389
.. >>>>> [ RES MEM : 7.306896 GB ] [ VIRT MEM : 11.472008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1495.699930 s ] [ CPU TIME: 102924.660283 s ] <<<<< ..
* Number of generators 1537613
.. >>>>> [ RES MEM : 7.306896 GB ] [ VIRT MEM : 11.472008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1495.703561 s ] [ CPU TIME: 102924.921564 s ] <<<<< ..
* Number of selectors 1537613
* Number of comb teeth 100
* pt2_n_tasks_max 154
* Number of tasks 1657501
* Number of fragmented tasks 6342
* Number of threads for PT2 72
* Memory (Gb) 17.51285135190934
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2356763483 0.797E-03 0.3665817139 0.0149851693 211.3351
4 -154.2356430063 0.418E-03 0.3656115361 0.0150148962 217.6302
5 -154.2369606656 0.144E-02 0.3725108901 0.0152722470 231.4342
6 -154.2366385897 0.118E-02 0.3703999150 0.0152231412 254.1493
8 -154.2365553941 0.811E-03 0.3699130285 0.0152101146 262.0322
11 -154.2367550385 0.597E-03 0.3706339683 0.0152602965 284.0061
12 -154.2367009723 0.535E-03 0.3701519368 0.0152558030 291.6320
14 -154.2366874005 0.465E-03 0.3704172573 0.0152373235 300.3222
15 -154.2367398775 0.436E-03 0.3702888774 0.0152616434 322.9663
19 -154.2365249104 0.330E-03 0.3692700865 0.0152133357 333.1227
20 -154.2366801736 0.350E-03 0.3700146736 0.0152468567 346.0849
23 -154.2366246078 0.376E-03 0.3696506042 0.0152352062 368.3862
24 -154.2365567292 0.366E-03 0.3693106645 0.0152224141 371.9445
27 -154.2368557882 0.375E-03 0.3709795665 0.0152774089 396.0437
28 -154.2369419353 0.365E-03 0.3714611676 0.0152936245 401.0581
29 -154.2370224408 0.361E-03 0.3718709769 0.0153097762 419.4923
30 -154.2369955595 0.350E-03 0.3716656048 0.0153076685 445.3461
32 -154.2370215149 0.340E-03 0.3718928643 0.0153091787 463.9878
42 -154.2375630153 0.304E-03 0.3748365949 0.0154117711 502.6432
46 -154.2375425463 0.273E-03 0.3745423279 0.0154145747 565.5051
80 -154.2374233213 0.205E-03 0.3738996061 0.0153933031 587.1492
85 -154.2373089426 0.198E-03 0.3732488786 0.0153721065 592.6912
89 -154.2373060050 0.190E-03 0.3733006867 0.0153691557 597.9086
93 -154.2373434729 0.186E-03 0.3734024033 0.0153798553 604.9413
100 -154.2373599645 0.191E-03 0.3735490043 0.0153815231 624.4872
104 -154.2373543164 0.190E-03 0.3735176509 0.0153800658 627.2795
107 -154.2374014399 0.188E-03 0.3738515178 0.0153866268 634.8404
115 -154.2373265150 0.179E-03 0.3735484133 0.0153698962 636.8553
118 -154.2373322656 0.174E-03 0.3736118912 0.0153700325 651.5131
122 -154.2373369289 0.171E-03 0.3736304812 0.0153712740 656.5201
126 -154.2372833096 0.168E-03 0.3733313108 0.0153612712 716.9622
148 -154.2373603327 0.146E-03 0.3737720104 0.0153746655 731.8433
149 -154.2373660628 0.145E-03 0.3737995657 0.0153758166 737.9511
157 -154.2373434156 0.139E-03 0.3737265136 0.0153697921 741.4603
160 -154.2373829078 0.139E-03 0.3739320370 0.0153775930 746.8141
165 -154.2373577873 0.137E-03 0.3737811596 0.0153732535 752.8445
168 -154.2373579206 0.134E-03 0.3737800642 0.0153733481 756.5071
170 -154.2373804853 0.134E-03 0.3738987548 0.0153778704 786.1154
177 -154.2373858033 0.130E-03 0.3739071950 0.0153794307 796.5210
192 -154.2374158195 0.126E-03 0.3739478887 0.0153892902 815.4010
========== ================= =========== =============== =============== =================
n_d = 1615866
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.442772 GB ] [ VIRT MEM : 12.174377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2316.975237 s ] [ CPU TIME: 161265.959835 s ] <<<<< ..
* Number of generators 1537613
.. >>>>> [ RES MEM : 8.442772 GB ] [ VIRT MEM : 12.174377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2316.978971 s ] [ CPU TIME: 161266.228639 s ] <<<<< ..
* Number of selectors 1537613
* Number of comb teeth 100
* pt2_n_tasks_max 154
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8726982683220483
Summary at N_det = 1615866
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16345910
# PT2 -0.07396181 0.00012541
# rPT2 -0.07284079 0.00012351
#
# E+PT2 -154.23742091 0.00012541
# E+rPT2 -154.23629989 0.00012351
# ============ =============================
N_det = 1615866
N_states = 1
N_sop = 84427
* State 1
< S^2 > = 2.00000003251010
E = -154.163459103539
Variance = 0.373984605884120
PT norm = 0.124056323313909
PT2 = -7.396180577680095E-002
rPT2 = -7.284078813400381E-002
E+PT2 = -154.237420909316 +/- 1.254093604851064E-004
E+rPT2 = -154.236299891673 +/- 1.235085671742999E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.793270500572
Vee = 149.163780192014
Vecp = 0.000000000000000E+000
T = 154.016211597975
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0779 -154.25060006
-0.0842 -154.24896509
-0.0929 -154.24642899
-0.1075 -154.24503889
-0.1327 -154.24448746
-0.1695 -154.24390293
-0.2103 -154.24401329
=========== ===================
* Number of unique beta determinants 235125
* Number of unique alpha determinants 453303
.. >>>>> [ RES MEM : 8.107063 GB ] [ VIRT MEM : 12.538139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2394.178085 s ] [ CPU TIME: 166689.792170 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3231754
* Number of threads for diagonalization 72
* Memory(Gb) 5.625214964151382
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1634591052 2.000000 0.119E-02
2 -154.1678456163 2.000000 0.108E-03
3 -154.1679699043 2.000000 0.193E-04
4 -154.1679988188 2.000000 0.272E-05
5 -154.1680061119 2.000000 0.422E-06
6 -154.1680071427 2.000000 0.476E-07
7 -154.1680072620 2.000000 0.657E-08
8 -154.1680072783 2.000000 0.999E-09
9 -154.1680072807 2.000000 0.138E-09
10 -154.1680072811 2.000000 0.217E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.808701 GB ] [ VIRT MEM : 15.809532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3142.107000 s ] [ CPU TIME: 218602.549390 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.774803 GB ] [ VIRT MEM : 12.197216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3142.447952 s ] [ CPU TIME: 218609.377808 s ] <<<<< ..
* Energy of state 1 -154.1680072811079
* S^2 of state 1 2.000000044221507
* Saved determinants 3231754
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.553059 GB ] [ VIRT MEM : 11.984509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3178.936927 s ] [ CPU TIME: 219096.310993 s ] <<<<< ..
* Number of generators 3050625
.. >>>>> [ RES MEM : 7.553059 GB ] [ VIRT MEM : 11.984509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3178.943871 s ] [ CPU TIME: 219096.803052 s ] <<<<< ..
* Number of selectors 3050625
* Number of comb teeth 100
* pt2_n_tasks_max 306
* PT2 Energy denominator -154.1680072811079
.. >>>>> [ RES MEM : 7.935417 GB ] [ VIRT MEM : 12.373024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3181.083174 s ] [ CPU TIME: 219224.409253 s ] <<<<< ..
* Number of generators 3050625
.. >>>>> [ RES MEM : 7.935417 GB ] [ VIRT MEM : 12.373024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3181.090094 s ] [ CPU TIME: 219224.899827 s ] <<<<< ..
* Number of selectors 3050625
* Number of comb teeth 100
* pt2_n_tasks_max 306
* Number of tasks 3257730
* Number of fragmented tasks 6568
* Number of threads for PT2 72
* Memory (Gb) 31.16766385640949
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2379529298 0.214E-02 0.3633843779 0.0141068353 330.8926
4 -154.2376661837 0.149E-02 0.3603334904 0.0141270691 397.9344
6 -154.2370086757 0.111E-02 0.3555421235 0.0140413527 478.3652
8 -154.2365602726 0.924E-03 0.3529160386 0.0139666346 526.5994
10 -154.2367207301 0.757E-03 0.3536926577 0.0140058019 532.8138
11 -154.2364281125 0.722E-03 0.3518826670 0.0139593596 558.4014
12 -154.2365565490 0.647E-03 0.3523514299 0.0139934777 597.4167
14 -154.2363803380 0.551E-03 0.3516274978 0.0139504605 617.1686
15 -154.2365410277 0.537E-03 0.3521008310 0.0139959006 640.9665
19 -154.2363308466 0.431E-03 0.3510018717 0.0139552097 662.1976
20 -154.2363448991 0.403E-03 0.3509969868 0.0139611557 708.6674
22 -154.2364026084 0.388E-03 0.3512777496 0.0139722353 715.7234
24 -154.2365420676 0.379E-03 0.3518177251 0.0140053075 717.1374
25 -154.2364801212 0.368E-03 0.3515821546 0.0139910041 742.9403
27 -154.2366456040 0.347E-03 0.3526114020 0.0140167575 776.5264
28 -154.2365575961 0.346E-03 0.3519838422 0.0140057394 799.1285
30 -154.2365927551 0.329E-03 0.3521275516 0.0140132924 879.4245
32 -154.2366051401 0.326E-03 0.3523144929 0.0140122582 885.3424
36 -154.2365623264 0.300E-03 0.3521033699 0.0140040357 903.8506
42 -154.2366485357 0.256E-03 0.3526331365 0.0140174738 942.3554
47 -154.2369085137 0.287E-03 0.3543736097 0.0140562547 1005.7109
50 -154.2369653412 0.267E-03 0.3543157265 0.0140795834 1021.1054
61 -154.2371129347 0.241E-03 0.3551719867 0.0141057688 1026.5224
63 -154.2371161513 0.234E-03 0.3551720417 0.0141068585 1028.6893
65 -154.2371575866 0.229E-03 0.3554724339 0.0141127495 1039.4116
67 -154.2371805583 0.228E-03 0.3554715230 0.0141217304 1041.6571
69 -154.2372252791 0.223E-03 0.3557339139 0.0141296918 1051.5994
70 -154.2372238574 0.220E-03 0.3557087666 0.0141302663 1065.8415
74 -154.2371730684 0.213E-03 0.3553238936 0.0141245092 1078.5494
76 -154.2372016907 0.209E-03 0.3554785822 0.0141296641 1089.5595
78 -154.2372450214 0.206E-03 0.3557853173 0.0141358032 1107.6560
80 -154.2373029376 0.208E-03 0.3560308370 0.0141489658 1134.8755
87 -154.2372891423 0.200E-03 0.3558321698 0.0141504812 1157.3796
89 -154.2373045332 0.198E-03 0.3558481026 0.0141559661 1166.8744
93 -154.2372420060 0.192E-03 0.3555228154 0.0141439887 1180.3563
97 -154.2372870164 0.186E-03 0.3557212682 0.0141541383 1186.6435
98 -154.2373144790 0.186E-03 0.3558984584 0.0141583672 1209.4748
105 -154.2373441293 0.178E-03 0.3559831507 0.0141666460 1240.0185
115 -154.2373143065 0.171E-03 0.3558382244 0.0141602441 1245.3316
120 -154.2372710102 0.168E-03 0.3556534639 0.0141502495 1253.2606
122 -154.2372521307 0.167E-03 0.3554959645 0.0141482245 1262.1334
123 -154.2372680595 0.166E-03 0.3555922555 0.0141509382 1292.5805
126 -154.2372889309 0.163E-03 0.3557918408 0.0141522564 1294.5824
128 -154.2372707759 0.162E-03 0.3557189306 0.0141479961 1310.1878
129 -154.2372842036 0.161E-03 0.3557858919 0.0141505566 1326.0515
136 -154.2373666116 0.155E-03 0.3563386282 0.0141629070 1340.1514
139 -154.2373356899 0.153E-03 0.3561466759 0.0141578561 1357.3845
142 -154.2373324608 0.153E-03 0.3561151237 0.0141578905 1391.0927
152 -154.2373469890 0.144E-03 0.3562070630 0.0141600882 1405.7470
154 -154.2373555926 0.142E-03 0.3562451680 0.0141617673 1412.8174
156 -154.2373752409 0.139E-03 0.3563552140 0.0141653025 1425.8094
161 -154.2373953454 0.139E-03 0.3565328206 0.0141669091 1428.3738
167 -154.2373911240 0.137E-03 0.3565780624 0.0141637145 1475.6035
168 -154.2373945521 0.136E-03 0.3566126555 0.0141639644 1486.5555
174 -154.2373939729 0.133E-03 0.3566067564 0.0141640419 1511.9038
182 -154.2374069434 0.130E-03 0.3566912793 0.0141661441 1529.8931
194 -154.2373939664 0.123E-03 0.3565729122 0.0141652918 1537.5945
198 -154.2373912744 0.121E-03 0.3565147372 0.0141662101 1555.8405
========== ================= =========== =============== =============== =================
n_d = 3231754
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.299782 GB ] [ VIRT MEM : 13.653828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4748.360139 s ] [ CPU TIME: 330064.370346 s ] <<<<< ..
* Number of generators 3050625
.. >>>>> [ RES MEM : 10.299782 GB ] [ VIRT MEM : 13.653828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4748.366915 s ] [ CPU TIME: 330064.377050 s ] <<<<< ..
* Number of selectors 3050625
* Number of comb teeth 100
* pt2_n_tasks_max 306
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8805117370149644
Summary at N_det = 3231754
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16800728
# PT2 -0.06934877 0.00011720
# rPT2 -0.06838050 0.00011557
#
# E+PT2 -154.23735605 0.00011720
# E+rPT2 -154.23638778 0.00011557
# ============ =============================
N_det = 3231754
N_states = 1
N_sop = 129982
* State 1
< S^2 > = 2.00000004422151
E = -154.168007281108
Variance = 0.356306164764734
PT norm = 0.118995976849684
PT2 = -6.934877148603547E-002
rPT2 = -6.838050068966024E-002
E+PT2 = -154.237356052594 +/- 1.172049505981716E-004
E+rPT2 = -154.236387781798 +/- 1.155684957854477E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.795700271268
Vee = 149.152514858631
Vecp = 0.000000000000000E+000
T = 154.025358524485
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0728 -154.23773522
-0.0779 -154.24446086
-0.0842 -154.24614547
-0.0929 -154.24549422
-0.1075 -154.24479282
-0.1327 -154.24442991
-0.1695 -154.24393610
=========== ===================
* Number of unique beta determinants 410442
* Number of unique alpha determinants 803562
.. >>>>> [ RES MEM : 9.994873 GB ] [ VIRT MEM : 14.505547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5013.719178 s ] [ CPU TIME: 348654.920397 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6463620
* Number of threads for diagonalization 72
* Memory(Gb) 10.94604591652751
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1680072817 2.000000 0.920E-03
2 -154.1716570561 2.000000 0.580E-04
3 -154.1717354921 2.000000 0.125E-04
4 -154.1717498216 2.000000 0.625E-06
5 -154.1717516087 2.000000 0.901E-07
6 -154.1717518495 2.000000 0.142E-07
7 -154.1717518887 2.000000 0.203E-08
8 -154.1717518942 2.000000 0.314E-09
9 -154.1717518950 2.000000 0.521E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.579758 GB ] [ VIRT MEM : 21.529743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7385.789543 s ] [ CPU TIME: 512620.783949 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.608372 GB ] [ VIRT MEM : 14.112736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7386.444487 s ] [ CPU TIME: 512628.081930 s ] <<<<< ..
* Energy of state 1 -154.1717518950217
* S^2 of state 1 2.000000022434295
* Saved determinants 6463620
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.644096 GB ] [ VIRT MEM : 14.155235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7461.030014 s ] [ CPU TIME: 513572.879092 s ] <<<<< ..
* Number of generators 6064156
.. >>>>> [ RES MEM : 9.644096 GB ] [ VIRT MEM : 14.155235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7461.043965 s ] [ CPU TIME: 513573.868006 s ] <<<<< ..
* Number of selectors 6064156
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1717518950217
.. >>>>> [ RES MEM : 10.693314 GB ] [ VIRT MEM : 15.218063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7465.266582 s ] [ CPU TIME: 513778.724022 s ] <<<<< ..
* Number of generators 6064156
.. >>>>> [ RES MEM : 10.693314 GB ] [ VIRT MEM : 15.218063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7465.279819 s ] [ CPU TIME: 513778.737173 s ] <<<<< ..
* Number of selectors 6064156
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 6328535
* Number of fragmented tasks 6673
* Number of threads for PT2 72
* Memory (Gb) 31.49396994009614
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2396683110 0.117E-02 0.3552181426 0.0135949124 510.8845
4 -154.2388327161 0.113E-02 0.3492249085 0.0134806713 643.9883
5 -154.2380671934 0.120E-02 0.3452787824 0.0133353149 798.1704
7 -154.2383970056 0.918E-03 0.3467145746 0.0134090736 804.8797
8 -154.2382316400 0.839E-03 0.3458568828 0.0133759244 895.7218
9 -154.2385217480 0.777E-03 0.3476395237 0.0134249404 985.6194
13 -154.2383813082 0.607E-03 0.3474593425 0.0133819509 1054.2854
14 -154.2383886265 0.551E-03 0.3474609076 0.0133869816 1090.9806
15 -154.2385513356 0.538E-03 0.3484953839 0.0134135541 1092.8484
17 -154.2384527531 0.506E-03 0.3477459555 0.0134040523 1100.2799
18 -154.2382091438 0.537E-03 0.3462002447 0.0133651461 1129.2405
19 -154.2379500778 0.575E-03 0.3444555309 0.0133287568 1194.2618
20 -154.2378986888 0.548E-03 0.3442933632 0.0133155478 1243.8794
22 -154.2378709398 0.475E-03 0.3441872489 0.0133102868 1326.3914
24 -154.2377628078 0.442E-03 0.3435356286 0.0132917947 1348.1181
25 -154.2377154353 0.416E-03 0.3433170936 0.0132829064 1359.0923
27 -154.2377824645 0.381E-03 0.3437320149 0.0132948570 1367.6464
28 -154.2378260846 0.370E-03 0.3440000189 0.0133017249 1421.3667
29 -154.2379325081 0.373E-03 0.3445960315 0.0133217225 1437.3074
30 -154.2378717181 0.365E-03 0.3441240686 0.0133149349 1539.9533
33 -154.2379235917 0.359E-03 0.3443192139 0.0133273038 1545.3688
34 -154.2378893166 0.347E-03 0.3440557563 0.0133234949 1605.3045
35 -154.2379029487 0.337E-03 0.3440114351 0.0133297368 1643.2094
40 -154.2380156293 0.307E-03 0.3446370265 0.0133493563 1705.7034
43 -154.2379988613 0.279E-03 0.3443830738 0.0133525328 1755.9556
48 -154.2379762680 0.246E-03 0.3444377159 0.0133425351 1794.4876
50 -154.2379166344 0.233E-03 0.3439643052 0.0133368381 1899.2967
63 -154.2379014104 0.206E-03 0.3441735065 0.0133256183 1925.5216
67 -154.2378167319 0.186E-03 0.3437394059 0.0133094484 1933.3934
69 -154.2378148756 0.181E-03 0.3437002261 0.0133099080 1951.7245
74 -154.2377718799 0.176E-03 0.3434565175 0.0133019569 1970.4204
75 -154.2377546529 0.174E-03 0.3433760270 0.0132980630 1978.9525
77 -154.2377715156 0.171E-03 0.3434963143 0.0133005828 1992.7069
78 -154.2378015547 0.169E-03 0.3436906287 0.0133048774 2003.0261
80 -154.2378327799 0.166E-03 0.3439028442 0.0133096803 2024.4296
81 -154.2378353483 0.164E-03 0.3439658200 0.0133085908 2026.7924
82 -154.2378275083 0.162E-03 0.3439329933 0.0133070385 2036.2445
83 -154.2378521121 0.162E-03 0.3440525158 0.0133120459 2040.0137
86 -154.2378638456 0.160E-03 0.3440935992 0.0133146185 2049.7734
87 -154.2378761010 0.158E-03 0.3441522407 0.0133171082 2094.4224
89 -154.2378116538 0.161E-03 0.3438269454 0.0133040673 2105.0684
92 -154.2378146619 0.161E-03 0.3437840663 0.0133067478 2149.6264
97 -154.2377869173 0.154E-03 0.3435809959 0.0133022851 2158.1134
101 -154.2377219304 0.152E-03 0.3431710354 0.0132916383 2183.4635
104 -154.2377600713 0.151E-03 0.3433918343 0.0132982845 2189.5559
105 -154.2377415330 0.150E-03 0.3432818871 0.0132950667 2212.8937
109 -154.2377477249 0.146E-03 0.3433535409 0.0132949844 2248.2605
114 -154.2377513251 0.143E-03 0.3434086644 0.0132946846 2265.3480
115 -154.2377681556 0.143E-03 0.3434886112 0.0132982974 2284.1590
120 -154.2377824353 0.143E-03 0.3435620143 0.0133013638 2290.7796
123 -154.2377760180 0.140E-03 0.3435216208 0.0133004178 2341.1914
125 -154.2377807279 0.139E-03 0.3435217149 0.0133021502 2349.2466
128 -154.2377863270 0.137E-03 0.3435201695 0.0133042238 2386.4754
138 -154.2377890441 0.128E-03 0.3435035145 0.0133058037 2421.3622
139 -154.2377855567 0.127E-03 0.3434783150 0.0133051818 2442.8084
146 -154.2378067389 0.125E-03 0.3435459648 0.0133110011 2470.7509
151 -154.2377873174 0.121E-03 0.3433848413 0.0133091881 2477.9474
154 -154.2378171889 0.124E-03 0.3435466580 0.0133150661 2499.1720
156 -154.2378258767 0.123E-03 0.3435955777 0.0133165045 2507.1846
157 -154.2378277937 0.122E-03 0.3436063296 0.0133168081 2525.9542
158 -154.2378327520 0.122E-03 0.3435697496 0.0133198858 2530.9021
========== ================= =========== =============== =============== =================
n_d = 6463620
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.884705 GB ] [ VIRT MEM : 15.140053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10019.268148 s ] [ CPU TIME: 693888.969532 s ] <<<<< ..
* Number of generators 6064156
.. >>>>> [ RES MEM : 11.884705 GB ] [ VIRT MEM : 15.140053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10019.280912 s ] [ CPU TIME: 693888.982211 s ] <<<<< ..
* Number of selectors 6064156
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8861626159667967
Summary at N_det = 6463620
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17175190
# PT2 -0.06608086 0.00012193
# rPT2 -0.06521224 0.00012033
#
# E+PT2 -154.23783275 0.00012193
# E+rPT2 -154.23696413 0.00012033
# ============ =============================
N_det = 6463620
N_states = 1
N_sop = 200669
* State 1
< S^2 > = 2.00000002243430
E = -154.171751895022
Variance = 0.343569749596138
PT norm = 0.115411809576321
PT2 = -6.608085695029735E-002
rPT2 = -6.521223739609186E-002
E+PT2 = -154.237832751972 +/- 1.219303559609094E-004
E+rPT2 = -154.236964132418 +/- 1.203276059917536E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.794268455088
Vee = 149.141486240138
Vecp = 0.000000000000000E+000
T = 154.031210712884
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0684 -154.24882713
-0.0728 -154.24223906
-0.0779 -154.24474884
-0.0842 -154.24587491
-0.0929 -154.24546429
-0.1075 -154.24489141
-0.1327 -154.24453419
=========== ===================
* Number of unique beta determinants 670109
* Number of unique alpha determinants 1351433
.. >>>>> [ RES MEM : 13.047028 GB ] [ VIRT MEM : 18.869999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11020.275539 s ] [ CPU TIME: 763837.877546 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 12927295
* Number of threads for diagonalization 72
* Memory(Gb) 21.13668929785490
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1717518969 2.000000 0.107E-02
2 -154.1761871942 2.000000 0.938E-04
3 -154.1762787262 2.000000 0.122E-04
4 -154.1762954984 2.000000 0.585E-06
5 -154.1762971046 2.000000 0.997E-07
6 -154.1762973418 2.000000 0.141E-07
7 -154.1762973813 2.000000 0.227E-08
8 -154.1762973878 2.000000 0.416E-09
9 -154.1762973889 2.000000 0.851E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 24.640678 GB ] [ VIRT MEM : 33.355228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19927.261105 s ] [ CPU TIME: 1385255.044850 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.697681 GB ] [ VIRT MEM : 18.521229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19928.555949 s ] [ CPU TIME: 1385262.808170 s ] <<<<< ..
* Energy of state 1 -154.1762973889456
* S^2 of state 1 1.999999966949328
* Saved determinants 12927295
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.875137 GB ] [ VIRT MEM : 16.414413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20076.312502 s ] [ CPU TIME: 1387096.221821 s ] <<<<< ..
* Number of generators 12137349
.. >>>>> [ RES MEM : 11.875137 GB ] [ VIRT MEM : 16.414413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20076.339111 s ] [ CPU TIME: 1387098.133542 s ] <<<<< ..
* Number of selectors 12137349
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1762973889456
.. >>>>> [ RES MEM : 14.160549 GB ] [ VIRT MEM : 18.722370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20085.284734 s ] [ CPU TIME: 1387503.696037 s ] <<<<< ..
* Number of generators 12137349
.. >>>>> [ RES MEM : 14.160549 GB ] [ VIRT MEM : 18.722370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20085.310064 s ] [ CPU TIME: 1387503.721250 s ] <<<<< ..
* Number of selectors 12137349
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 12403514
* Number of fragmented tasks 6767
* Number of threads for PT2 72
* Memory (Gb) 32.14003069411963
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2369217846 0.210E-02 0.3212068137 0.0119915032 799.7815
4 -154.2374353164 0.145E-02 0.3235373237 0.0121157774 964.9633
5 -154.2369017091 0.122E-02 0.3204495995 0.0120157884 1070.9667
6 -154.2361858448 0.117E-02 0.3159519772 0.0119088969 1231.3164
7 -154.2369992120 0.128E-02 0.3199306716 0.0120737498 1336.6468
8 -154.2371253141 0.113E-02 0.3204195252 0.0121047550 1459.8283
9 -154.2369542937 0.995E-03 0.3193186805 0.0120800170 1567.1402
11 -154.2375317017 0.861E-03 0.3226053182 0.0121841539 1606.1132
12 -154.2376637902 0.771E-03 0.3231269590 0.0122142915 1631.8315
13 -154.2376100304 0.705E-03 0.3230599030 0.0121963607 1638.0578
14 -154.2376225998 0.652E-03 0.3226558766 0.0122137791 1759.0572
15 -154.2376917453 0.610E-03 0.3228175699 0.0122351493 1841.8215
17 -154.2378523884 0.551E-03 0.3233860959 0.0122748592 1863.9729
19 -154.2377246084 0.518E-03 0.3229692350 0.0122405672 1935.7234
20 -154.2378004003 0.497E-03 0.3236564270 0.0122468449 2050.5888
21 -154.2377549008 0.475E-03 0.3236069787 0.0122325101 2106.9513
24 -154.2376264163 0.460E-03 0.3227660774 0.0122121140 2113.5455
25 -154.2374672913 0.434E-03 0.3219334927 0.0121822410 2131.2765
27 -154.2372659627 0.429E-03 0.3209476071 0.0121399183 2258.8016
28 -154.2372318004 0.407E-03 0.3207723230 0.0121332568 2326.4920
29 -154.2372841218 0.396E-03 0.3210602168 0.0121427026 2343.7046
30 -154.2372899680 0.387E-03 0.3211562604 0.0121417425 2431.2843
31 -154.2371699340 0.394E-03 0.3205039111 0.0121192970 2448.0285
32 -154.2372522744 0.390E-03 0.3209554857 0.0121342206 2525.3872
34 -154.2371929413 0.386E-03 0.3205547800 0.0121260939 2651.6353
39 -154.2374947532 0.363E-03 0.3222393640 0.0121809510 2675.9433
41 -154.2376323278 0.370E-03 0.3230023781 0.0122050754 2774.9261
43 -154.2376344513 0.354E-03 0.3228784163 0.0122095873 2859.9184
47 -154.2377155502 0.335E-03 0.3231639494 0.0122300004 2976.2473
54 -154.2376034393 0.309E-03 0.3225690394 0.0122092565 3015.0264
60 -154.2377468483 0.271E-03 0.3234409839 0.0122326814 3025.5593
61 -154.2377696369 0.267E-03 0.3235795593 0.0122359709 3068.3373
62 -154.2377529922 0.257E-03 0.3234968453 0.0122324795 3083.3073
65 -154.2377668019 0.247E-03 0.3235994626 0.0122340501 3087.2906
67 -154.2378658710 0.245E-03 0.3240738875 0.0122547860 3092.6884
69 -154.2378789107 0.238E-03 0.3241384759 0.0122579173 3142.2853
71 -154.2378320065 0.228E-03 0.3237913776 0.0122526699 3148.4986
73 -154.2378901255 0.226E-03 0.3241770903 0.0122613443 3178.9423
74 -154.2378632003 0.225E-03 0.3240535928 0.0122557304 3224.7820
77 -154.2378909521 0.215E-03 0.3242192650 0.0122605983 3236.4453
78 -154.2378774824 0.213E-03 0.3241307326 0.0122585035 3248.2572
79 -154.2379046226 0.212E-03 0.3242882408 0.0122634490 3256.3972
80 -154.2379732054 0.209E-03 0.3246541578 0.0122763329 3302.4102
82 -154.2380115874 0.208E-03 0.3248577593 0.0122835880 3317.1415
85 -154.2379868801 0.205E-03 0.3247307742 0.0122784333 3332.3542
86 -154.2380051876 0.202E-03 0.3248665564 0.0122803786 3373.0162
89 -154.2380128912 0.195E-03 0.3249632719 0.0122800136 3453.7607
96 -154.2379843840 0.195E-03 0.3247580115 0.0122762828 3471.7163
97 -154.2380283030 0.197E-03 0.3250119810 0.0122841270 3527.9826
104 -154.2379726520 0.190E-03 0.3247834242 0.0122715582 3608.8313
113 -154.2379011566 0.180E-03 0.3244077181 0.0122575295 3638.4722
114 -154.2378950852 0.179E-03 0.3244111560 0.0122549919 3664.7612
115 -154.2379198164 0.180E-03 0.3245399671 0.0122598473 3687.5463
120 -154.2379209781 0.175E-03 0.3245773682 0.0122596019 3699.0024
122 -154.2379213981 0.173E-03 0.3245486981 0.0122608091 3714.5471
123 -154.2379027236 0.172E-03 0.3244407762 0.0122575403 3731.8214
124 -154.2378992030 0.171E-03 0.3243869915 0.0122580427 3823.4133
131 -154.2379156841 0.172E-03 0.3244428909 0.0122624996 3845.9993
134 -154.2379549441 0.170E-03 0.3246430767 0.0122702434 3898.9356
136 -154.2379442053 0.168E-03 0.3245599873 0.0122689322 3909.5872
138 -154.2379446591 0.164E-03 0.3246286769 0.0122667850 3941.5905
141 -154.2379947482 0.166E-03 0.3249168050 0.0122756318 3955.7675
146 -154.2380250302 0.164E-03 0.3250909665 0.0122811239 3960.7723
147 -154.2380341322 0.163E-03 0.3251437456 0.0122827498 3963.5923
148 -154.2380342481 0.162E-03 0.3251383780 0.0122829181 3985.6193
151 -154.2380273857 0.162E-03 0.3250740260 0.0122824845 3992.5512
152 -154.2380051737 0.163E-03 0.3249466500 0.0122783884 4021.0942
153 -154.2380063610 0.162E-03 0.3249597343 0.0122785637 4040.7433
155 -154.2379995499 0.160E-03 0.3249156994 0.0122774786 4058.3053
156 -154.2380135039 0.160E-03 0.3249673522 0.0122808966 4072.3024
158 -154.2379871735 0.159E-03 0.3248470199 0.0122752546 4108.4996
159 -154.2380373107 0.163E-03 0.3251230952 0.0122844849 4120.0867
161 -154.2380074869 0.162E-03 0.3249766942 0.0122783227 4135.3103
163 -154.2380312786 0.161E-03 0.3251247602 0.0122824474 4195.0642
165 -154.2380639779 0.161E-03 0.3252807742 0.0122893392 4200.6062
169 -154.2380857630 0.158E-03 0.3253633496 0.0122945164 4226.2317
171 -154.2380836187 0.156E-03 0.3253455139 0.0122942407 4264.9720
174 -154.2380677404 0.154E-03 0.3252470123 0.0122914469 4277.7414
175 -154.2381110006 0.151E-03 0.3254702915 0.0122999511 4311.9499
181 -154.2381940945 0.153E-03 0.3259504095 0.0123145974 4317.4742
185 -154.2381718059 0.150E-03 0.3258942686 0.0123084436 4319.9662
186 -154.2381621977 0.150E-03 0.3258508664 0.0123063470 4332.3453
188 -154.2382006121 0.151E-03 0.3260349124 0.0123144035 4372.5416
192 -154.2382385093 0.153E-03 0.3262314297 0.0123218737 4391.3077
193 -154.2382428725 0.152E-03 0.3262558259 0.0123225799 4419.6444
195 -154.2382219067 0.150E-03 0.3261191516 0.0123195146 4474.0070
203 -154.2382118014 0.145E-03 0.3261118760 0.0123162072 4488.2443
210 -154.2382338121 0.140E-03 0.3262073705 0.0123210584 4494.7332
215 -154.2382599315 0.140E-03 0.3263346403 0.0123263896 4531.1297
216 -154.2382496182 0.139E-03 0.3262840969 0.0123242747 4533.7156
217 -154.2382520595 0.139E-03 0.3262984725 0.0123246971 4594.0222
218 -154.2382458230 0.138E-03 0.3262579119 0.0123237180 4607.1094
221 -154.2382839771 0.139E-03 0.3264177274 0.0123322667 4618.7120
227 -154.2382737357 0.135E-03 0.3264028106 0.0123291695 4634.3153
229 -154.2382796339 0.135E-03 0.3264454100 0.0123299326 4657.5426
230 -154.2382803849 0.134E-03 0.3264476900 0.0123300879 4678.1226
239 -154.2382920977 0.131E-03 0.3264538582 0.0123340887 4687.5433
241 -154.2382948148 0.130E-03 0.3264626058 0.0123348031 4733.9997
248 -154.2382734694 0.128E-03 0.3263182444 0.0123316253 4743.4582
250 -154.2382662809 0.127E-03 0.3262586222 0.0123308569 4751.8453
251 -154.2382592300 0.127E-03 0.3262064186 0.0123299998 4779.7838
257 -154.2382908637 0.127E-03 0.3263743638 0.0123361931 4793.0793
258 -154.2382880806 0.126E-03 0.3263541784 0.0123357644 4804.8974
259 -154.2382785946 0.127E-03 0.3263105065 0.0123335923 4826.8574
260 -154.2382794139 0.126E-03 0.3263047191 0.0123341226 4906.5834
275 -154.2382783087 0.121E-03 0.3262843883 0.0123344554 4927.0106
276 -154.2382728496 0.121E-03 0.3262537319 0.0123335349 4963.2072
287 -154.2382458728 0.118E-03 0.3261259549 0.0123279401 4973.1008
290 -154.2382559880 0.117E-03 0.3262041467 0.0123291402 4983.3483
292 -154.2382741136 0.117E-03 0.3263009070 0.0123325015 5009.1902
294 -154.2382815097 0.117E-03 0.3263395299 0.0123339042 5023.7442
299 -154.2382614595 0.115E-03 0.3262198713 0.0123305783 5030.8285
========== ================= =========== =============== =============== =================
n_d = 12927295
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.487816 GB ] [ VIRT MEM : 20.732368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25162.136040 s ] [ CPU TIME: 1745510.150723 s ] <<<<< ..
* Number of generators 12137349
.. >>>>> [ RES MEM : 17.487816 GB ] [ VIRT MEM : 20.732368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25162.162945 s ] [ CPU TIME: 1745510.177508 s ] <<<<< ..
* Number of selectors 12137349
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8932543020868225
Summary at N_det = 12927295
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17629739
# PT2 -0.06196217 0.00011336
# rPT2 -0.06120745 0.00011198
#
# E+PT2 -154.23825956 0.00011336
# E+rPT2 -154.23750484 0.00011198
# ============ =============================
N_det = 12927295
N_states = 1
N_sop = 330316
* State 1
< S^2 > = 1.99999996694933
E = -154.176297388946
Variance = 0.326200298721384
PT norm = 0.111042821891548
PT2 = -6.196217174749125E-002
rPT2 = -6.120745274380134E-002
E+PT2 = -154.238259560693 +/- 1.133617467719105E-004
E+rPT2 = -154.237504841689 +/- 1.119809645596779E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.794347750776
Vee = 149.128587461421
Vecp = 0.000000000000000E+000
T = 154.039643293365
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0652 -154.24576882
-0.0684 -154.24700622
-0.0728 -154.24402884
-0.0779 -154.24503450
-0.0842 -154.24576632
-0.0929 -154.24547904
-0.1075 -154.24499404
=========== ===================
* Number of unique beta determinants 1056909
* Number of unique alpha determinants 2238602
.. >>>>> [ RES MEM : 18.374573 GB ] [ VIRT MEM : 25.732807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29084.726922 s ] [ CPU TIME: 2019326.882323 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 25854722
* Number of threads for diagonalization 72
* Memory(Gb) 40.90192116424441
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1762973891 2.000000 0.129E-02
2 -154.1818337477 2.000000 0.144E-03
3 -154.1819587651 2.000000 0.152E-04
4 -154.1819811211 2.000000 0.869E-06
5 -154.1819836994 2.000000 0.200E-06
6 -154.1819841930 2.000000 0.298E-07
7 -154.1819842749 2.000000 0.441E-08
8 -154.1819842869 2.000000 0.738E-09
9 -154.1819842891 2.000000 0.148E-09
10 -154.1819842895 2.000000 0.318E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.424454 GB ] [ VIRT MEM : 55.399326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68261.835896 s ] [ CPU TIME: 4748923.585448 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.189735 GB ] [ VIRT MEM : 25.539932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68264.475347 s ] [ CPU TIME: 4748932.478241 s ] <<<<< ..
* Energy of state 1 -154.1819842894674
* S^2 of state 1 2.000000005077600
* Saved determinants 25854722
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.759167 GB ] [ VIRT MEM : 20.874371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68558.599668 s ] [ CPU TIME: 4752351.581793 s ] <<<<< ..
* Number of generators 24357605
.. >>>>> [ RES MEM : 17.759167 GB ] [ VIRT MEM : 20.874371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68558.652706 s ] [ CPU TIME: 4752355.391671 s ] <<<<< ..
* Number of selectors 24357605
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1819842894674
.. >>>>> [ RES MEM : 22.022968 GB ] [ VIRT MEM : 25.174992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68577.094257 s ] [ CPU TIME: 4753126.067939 s ] <<<<< ..
* Number of generators 24357605
.. >>>>> [ RES MEM : 22.022968 GB ] [ VIRT MEM : 25.174992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68577.144889 s ] [ CPU TIME: 4753126.118392 s ] <<<<< ..
* Number of selectors 24357605
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 24623734
* Number of fragmented tasks 6827
* Number of threads for PT2 72
* Memory (Gb) 33.43415855001658
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2379499678 0.852E-03 0.2983177669 0.0109944901 1254.2419
4 -154.2384127872 0.750E-03 0.3015685757 0.0110545693 1573.3710
5 -154.2387970551 0.707E-03 0.3032164885 0.0111384379 1681.3976
6 -154.2383838228 0.792E-03 0.3006147080 0.0110773519 2003.5210
7 -154.2378918857 0.839E-03 0.2984104507 0.0109763123 2088.5856
8 -154.2374584824 0.836E-03 0.2960226295 0.0108965331 2332.9729
9 -154.2379626820 0.844E-03 0.2982207627 0.0110084478 2577.0453
10 -154.2376661830 0.803E-03 0.2966778123 0.0109474611 2588.9310
12 -154.2377447482 0.634E-03 0.2973906574 0.0109550640 2778.0342
14 -154.2380320832 0.588E-03 0.2996551203 0.0109887090 2897.4368
16 -154.2382494366 0.536E-03 0.3006800701 0.0110359424 2909.6826
17 -154.2382631910 0.503E-03 0.3007515852 0.0110369887 3077.5443
18 -154.2382561397 0.465E-03 0.3006192724 0.0110386764 3150.7341
19 -154.2382996246 0.441E-03 0.3008888139 0.0110478085 3262.4889
20 -154.2382913166 0.419E-03 0.3008903440 0.0110458799 3314.3650
22 -154.2385888047 0.443E-03 0.3022811464 0.0111078657 3419.5805
23 -154.2386671246 0.430E-03 0.3027618199 0.0111225948 3473.7950
24 -154.2384252579 0.466E-03 0.3012826936 0.0110833640 3575.5418
25 -154.2384364844 0.447E-03 0.3013625847 0.0110845739 3628.9489
27 -154.2385725643 0.433E-03 0.3022894843 0.0111037958 3711.6091
28 -154.2385250031 0.420E-03 0.3020628729 0.0110946097 3873.8775
29 -154.2384859275 0.407E-03 0.3019099801 0.0110847052 3929.5038
30 -154.2385890297 0.407E-03 0.3024389945 0.0111044159 3981.1414
31 -154.2386801747 0.404E-03 0.3029526888 0.0111204197 4168.9419
32 -154.2387691367 0.391E-03 0.3035173165 0.0111333963 4184.2901
33 -154.2388336012 0.384E-03 0.3037792431 0.0111483184 4202.0090
34 -154.2387231208 0.391E-03 0.3031620833 0.0111278564 4316.9219
37 -154.2388207490 0.376E-03 0.3037798370 0.0111437004 4396.9943
38 -154.2387955966 0.362E-03 0.3037047346 0.0111374867 4402.8649
39 -154.2388269014 0.354E-03 0.3039625201 0.0111414268 4407.2084
40 -154.2387145459 0.358E-03 0.3032844554 0.0111228428 4483.1030
41 -154.2387184181 0.349E-03 0.3032776154 0.0111245034 4586.5799
43 -154.2387740061 0.338E-03 0.3036583076 0.0111320958 4763.5200
45 -154.2388613642 0.332E-03 0.3041699220 0.0111469838 4764.8709
48 -154.2388201808 0.316E-03 0.3038720571 0.0111425915 4838.3920
50 -154.2388826962 0.298E-03 0.3041836923 0.0111549611 4887.1463
51 -154.2388922570 0.292E-03 0.3042478715 0.0111557404 4931.2570
53 -154.2388015734 0.289E-03 0.3037556734 0.0111385959 5000.1154
54 -154.2387869156 0.284E-03 0.3037072364 0.0111349765 5004.6871
55 -154.2387445006 0.284E-03 0.3034944133 0.0111264644 5027.3109
58 -154.2387582937 0.278E-03 0.3035246738 0.0111299481 5083.2981
60 -154.2388284224 0.274E-03 0.3038832663 0.0111443017 5127.3502
61 -154.2388030212 0.270E-03 0.3037605934 0.0111388352 5146.1296
62 -154.2388608162 0.265E-03 0.3040165790 0.0111518402 5159.6291
63 -154.2388885752 0.262E-03 0.3041589736 0.0111571535 5172.2669
65 -154.2389349166 0.267E-03 0.3044687915 0.0111636696 5241.3169
67 -154.2387907934 0.274E-03 0.3036437709 0.0111377882 5248.6242
70 -154.2387474273 0.269E-03 0.3033984006 0.0111300881 5266.9589
71 -154.2388363902 0.280E-03 0.3039137989 0.0111462090 5288.4618
72 -154.2388243987 0.279E-03 0.3038419907 0.0111442034 5295.2150
73 -154.2388060414 0.276E-03 0.3037555943 0.0111404871 5370.9661
75 -154.2388601662 0.271E-03 0.3041611966 0.0111473520 5378.5316
76 -154.2388585611 0.260E-03 0.3040608104 0.0111505471 5469.1959
78 -154.2388485120 0.253E-03 0.3039837803 0.0111493800 5481.6522
80 -154.2388719698 0.252E-03 0.3040697962 0.0111550889 5551.9073
84 -154.2388708798 0.255E-03 0.3040723913 0.0111544604 5625.9919
86 -154.2388705953 0.249E-03 0.3040669597 0.0111545146 5629.9321
87 -154.2388802200 0.247E-03 0.3041318947 0.0111557321 5668.6465
89 -154.2388904475 0.240E-03 0.3041455258 0.0111590754 5798.6909
95 -154.2388553415 0.237E-03 0.3038823512 0.0111549079 5813.2181
96 -154.2388808042 0.235E-03 0.3040077598 0.0111600290 5846.9314
97 -154.2388661087 0.233E-03 0.3039441821 0.0111567309 5857.4011
98 -154.2388429476 0.230E-03 0.3038115239 0.0111526571 5859.2199
100 -154.2388312261 0.227E-03 0.3037932692 0.0111490148 5910.6441
103 -154.2388229411 0.225E-03 0.3037750984 0.0111466450 5912.6635
104 -154.2387975276 0.220E-03 0.3036274200 0.0111423872 5976.6617
105 -154.2388157292 0.219E-03 0.3037054276 0.0111464585 6030.7421
109 -154.2388236756 0.214E-03 0.3037426385 0.0111478709 6063.0468
111 -154.2388416127 0.212E-03 0.3038762123 0.0111502998 6095.9122
113 -154.2388494029 0.208E-03 0.3039124359 0.0111519303 6099.3373
114 -154.2388516820 0.206E-03 0.3039478186 0.0111517052 6154.9796
115 -154.2388413281 0.205E-03 0.3038748088 0.0111501841 6242.9600
120 -154.2388368559 0.195E-03 0.3038571695 0.0111490649 6302.6431
124 -154.2388022932 0.190E-03 0.3036452527 0.0111432052 6306.3657
125 -154.2388011941 0.189E-03 0.3036178488 0.0111437030 6334.5241
126 -154.2388081813 0.187E-03 0.3036505195 0.0111451999 6401.6119
128 -154.2388504470 0.183E-03 0.3038625783 0.0111537396 6426.3570
129 -154.2388487570 0.182E-03 0.3038212124 0.0111544532 6481.8099
131 -154.2387868500 0.185E-03 0.3034591203 0.0111434964 6520.0842
135 -154.2388394204 0.191E-03 0.3037692082 0.0111528465 6553.1359
138 -154.2388510788 0.185E-03 0.3038045856 0.0111559241 6562.4259
139 -154.2388345398 0.185E-03 0.3036967898 0.0111532940 6569.9558
142 -154.2388561654 0.183E-03 0.3038147905 0.0111574665 6665.0719
144 -154.2388680139 0.182E-03 0.3039205450 0.0111582288 6677.5709
146 -154.2388511096 0.180E-03 0.3037800009 0.0111564233 6694.4717
148 -154.2388114394 0.180E-03 0.3035364113 0.0111496185 6745.5269
149 -154.2388101229 0.179E-03 0.3035481505 0.0111487732 6755.7457
151 -154.2388008492 0.177E-03 0.3035199771 0.0111463510 6789.5899
152 -154.2388032292 0.176E-03 0.3035241497 0.0111471541 6799.2249
153 -154.2387948122 0.175E-03 0.3034701160 0.0111458737 6823.0863
154 -154.2388217334 0.176E-03 0.3036002341 0.0111514026 6834.0712
155 -154.2388264637 0.175E-03 0.3036268173 0.0111522458 6846.5431
156 -154.2388314503 0.174E-03 0.3036405305 0.0111535614 6949.0941
160 -154.2388192004 0.170E-03 0.3035874203 0.0111509231 6952.0177
162 -154.2388247351 0.168E-03 0.3036430303 0.0111512908 6991.0312
165 -154.2388271874 0.168E-03 0.3036582257 0.0111519260 7007.9729
167 -154.2388234564 0.166E-03 0.3035994778 0.0111524773 7009.4270
168 -154.2388141519 0.165E-03 0.3035653253 0.0111502503 7047.4259
169 -154.2388076866 0.164E-03 0.3035179263 0.0111492248 7065.8551
170 -154.2388012138 0.163E-03 0.3034677375 0.0111483553 7102.2992
172 -154.2388195271 0.162E-03 0.3035799625 0.0111512909 7192.5301
174 -154.2387652777 0.154E-03 0.3032651672 0.0111413555 7208.4374
175 -154.2387539504 0.154E-03 0.3031992911 0.0111393108 7247.1550
177 -154.2387356388 0.153E-03 0.3030961407 0.0111360157 7249.2721
181 -154.2387321158 0.150E-03 0.3030952139 0.0111347625 7274.5039
182 -154.2387170738 0.150E-03 0.3029928690 0.0111324873 7304.1609
186 -154.2386842055 0.149E-03 0.3027599233 0.0111277873 7365.3670
189 -154.2386727192 0.147E-03 0.3027028960 0.0111254712 7395.9971
190 -154.2386647994 0.146E-03 0.3026434189 0.0111245970 7442.2319
193 -154.2386825887 0.145E-03 0.3027836602 0.0111268852 7449.9670
195 -154.2386742454 0.144E-03 0.3027574114 0.0111248164 7451.8157
196 -154.2386759468 0.144E-03 0.3027596433 0.0111253729 7479.6806
198 -154.2386803737 0.142E-03 0.3027565779 0.0111270033 7505.9128
201 -154.2386755812 0.140E-03 0.3026897977 0.0111274756 7523.3759
203 -154.2386619691 0.139E-03 0.3026090802 0.0111250896 7590.7209
207 -154.2386842947 0.137E-03 0.3027275639 0.0111295619 7605.4392
208 -154.2386855763 0.137E-03 0.3027196685 0.0111301666 7627.4071
213 -154.2386747002 0.134E-03 0.3026467162 0.0111282840 7633.9789
216 -154.2386924725 0.133E-03 0.3027521974 0.0111313189 7659.6079
218 -154.2386970460 0.132E-03 0.3027748849 0.0111322216 7751.6184
222 -154.2386667767 0.131E-03 0.3026224765 0.0111262496 7790.3548
224 -154.2386619314 0.129E-03 0.3025776397 0.0111261478 7803.0172
228 -154.2386458468 0.127E-03 0.3025063763 0.0111225911 7822.7154
229 -154.2386436596 0.126E-03 0.3025056328 0.0111218289 7834.0082
232 -154.2386240976 0.126E-03 0.3023868973 0.0111184996 7842.2769
234 -154.2386530449 0.125E-03 0.3025650334 0.0111233196 7859.5701
235 -154.2386584622 0.125E-03 0.3025916179 0.0111244067 7905.2569
241 -154.2386550732 0.123E-03 0.3025864076 0.0111233117 7949.2319
242 -154.2386528802 0.122E-03 0.3025729225 0.0111229107 7969.0910
244 -154.2386530313 0.121E-03 0.3025970269 0.0111221144 7981.0579
248 -154.2386541674 0.120E-03 0.3025953834 0.0111226051 7988.1693
251 -154.2386604062 0.119E-03 0.3026025057 0.0111244567 8025.2899
253 -154.2386611045 0.118E-03 0.3026177018 0.0111242157 8050.0660
254 -154.2386615749 0.118E-03 0.3026145464 0.0111244277 8052.7541
255 -154.2386561678 0.117E-03 0.3025939374 0.0111232598 8064.5814
257 -154.2386476116 0.117E-03 0.3025408371 0.0111218990 8072.7298
258 -154.2386718705 0.119E-03 0.3026633257 0.0111267713 8120.1560
259 -154.2386793603 0.118E-03 0.3027269048 0.0111274322 8126.7888
263 -154.2386858168 0.117E-03 0.3027514382 0.0111289316 8188.8610
266 -154.2386706040 0.116E-03 0.3026389279 0.0111268497 8211.5910
268 -154.2386770320 0.116E-03 0.3026865381 0.0111277237 8222.4122
271 -154.2386916204 0.117E-03 0.3027442231 0.0111309481 8234.0948
272 -154.2386818755 0.117E-03 0.3026892928 0.0111291294 8281.4711
277 -154.2386870106 0.115E-03 0.3027473052 0.0111290429 8373.7056
287 -154.2387002896 0.113E-03 0.3028166045 0.0111315090 8375.0351
288 -154.2386891749 0.113E-03 0.3027515063 0.0111295251 8441.7212
========== ================= =========== =============== =============== =================
n_d = 25854722
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.513805 GB ] [ VIRT MEM : 27.793209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77111.965023 s ] [ CPU TIME: 5355140.775628 s ] <<<<< ..
* Number of generators 24357605
.. >>>>> [ RES MEM : 24.513805 GB ] [ VIRT MEM : 27.793209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77112.017671 s ] [ CPU TIME: 5355140.828093 s ] <<<<< ..
* Number of selectors 24357605
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9022682072395541
Summary at N_det = 25854722
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.18198429
# PT2 -0.05671955 0.00011026
# rPT2 -0.05609507 0.00010905
#
# E+PT2 -154.23870384 0.00011026
# E+rPT2 -154.23807936 0.00010905
# ============ =============================
N_det = 25854722
N_states = 1
N_sop = 606518
* State 1
< S^2 > = 2.00000000507760
E = -154.181984289467
Variance = 0.302828211369314
PT norm = 0.105510841173051
PT2 = -5.671955380844246E-002
rPT2 = -5.609507329552231E-002
E+PT2 = -154.238703843276 +/- 1.102642463389500E-004
E+rPT2 = -154.238079362763 +/- 1.090502404364520E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.795426906990
Vee = 149.113224201632
Vecp = 0.000000000000000E+000
T = 154.050398808846
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0612 -154.24438324
-0.0652 -154.24493063
-0.0684 -154.24575723
-0.0728 -154.24445705
-0.0779 -154.24498137
-0.0842 -154.24551928
-0.0929 -154.24537193
=========== ===================
* Number of unique beta determinants 1661098
* Number of unique alpha determinants 3763306
.. >>>>> [ RES MEM : 30.359852 GB ] [ VIRT MEM : 40.739780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93085.945935 s ] [ CPU TIME: 6465853.379485 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 51709642
* Number of threads for diagonalization 72
* Memory(Gb) 79.69501484557986
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1819842897 2.000000 0.167E-02
2 -154.1893116045 2.000000 0.239E-03
3 -154.1895128157 2.000000 0.222E-04
4 -154.1895490201 2.000000 0.142E-05
5 -154.1895531297 2.000000 0.312E-06
6 -154.1895539127 2.000000 0.479E-07
7 -154.1895540511 2.000000 0.841E-08
8 -154.1895540745 2.000000 0.159E-08
9 -154.1895540792 2.000000 0.322E-09
10 -154.1895540801 2.000000 0.688E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 80.450214 GB ] [ VIRT MEM : 100.069046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251587.468116 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 29.980297 GB ] [ VIRT MEM : 40.351254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251592.726949 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1895540801152
* S^2 of state 1 1.999999956928343
* Saved determinants 51709642
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.123932 GB ] [ VIRT MEM : 32.411190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252189.982183 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 48900737
.. >>>>> [ RES MEM : 29.123932 GB ] [ VIRT MEM : 32.411190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252190.092224 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 48900737
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1895540801152
.. >>>>> [ RES MEM : 37.974342 GB ] [ VIRT MEM : 41.325096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252232.505563 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 48900737
.. >>>>> [ RES MEM : 37.974342 GB ] [ VIRT MEM : 41.325096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252232.610478 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 48900737
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 49170165
* Number of fragmented tasks 6980
* Number of threads for PT2 72
* Memory (Gb) 36.02519842233509
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2383150303 0.134E-02 0.2647991743 0.0094211629 2025.5772
4 -154.2386945178 0.979E-03 0.2674428329 0.0094744744 2550.5660
5 -154.2393354161 0.981E-03 0.2715078571 0.0095731018 2958.8408
6 -154.2402413565 0.124E-02 0.2772738298 0.0097142407 3388.6442
7 -154.2407080488 0.114E-02 0.2798941630 0.0097944004 3530.8866
8 -154.2407907359 0.982E-03 0.2801886521 0.0098158050 3952.7412
9 -154.2403684252 0.974E-03 0.2772950399 0.0097533363 4260.1404
10 -154.2403264006 0.877E-03 0.2770323298 0.0097464583 4336.6193
11 -154.2401332577 0.815E-03 0.2759462862 0.0097097663 4460.5722
12 -154.2400572877 0.736E-03 0.2755078373 0.0096965172 4682.6474
14 -154.2395566449 0.717E-03 0.2727300738 0.0096073661 4950.2448
15 -154.2394855594 0.671E-03 0.2721393307 0.0095994890 5087.6760
16 -154.2397520661 0.682E-03 0.2734262346 0.0096535189 5093.3347
17 -154.2397872209 0.641E-03 0.2736359685 0.0096605818 5118.0659
18 -154.2395650874 0.644E-03 0.2722582634 0.0096260555 5258.4043
19 -154.2396502441 0.612E-03 0.2729943597 0.0096327551 5673.9378
20 -154.2397802144 0.595E-03 0.2737500337 0.0096561925 5806.5932
21 -154.2398089927 0.566E-03 0.2738580155 0.0096643185 5883.3807
22 -154.2397844732 0.564E-03 0.2738097523 0.0096558561 5894.1412
23 -154.2400072978 0.584E-03 0.2752084031 0.0096902972 5960.3197
24 -154.2399682553 0.560E-03 0.2750530755 0.0096814412 6127.5105
25 -154.2397934383 0.552E-03 0.2740506544 0.0096507209 6324.1254
27 -154.2396441662 0.528E-03 0.2733011779 0.0096213085 6433.7728
28 -154.2397281413 0.514E-03 0.2736593516 0.0096395560 6764.9029
29 -154.2396909363 0.497E-03 0.2734134115 0.0096339968 6981.5625
30 -154.2398082940 0.497E-03 0.2741617418 0.0096519337 7040.4114
32 -154.2398520139 0.461E-03 0.2744224920 0.0096598276 7309.7197
34 -154.2397300459 0.443E-03 0.2735761253 0.0096425977 7484.4602
35 -154.2396768081 0.433E-03 0.2732255964 0.0096347069 7525.3520
36 -154.2396848079 0.424E-03 0.2732310998 0.0096384650 7589.0292
37 -154.2396649370 0.413E-03 0.2731294466 0.0096342860 7789.8073
40 -154.2396422855 0.392E-03 0.2729691180 0.0096322133 7983.2881
42 -154.2397511899 0.372E-03 0.2736952216 0.0096473855 8061.0182
43 -154.2398238146 0.375E-03 0.2741288096 0.0096593289 8220.3872
44 -154.2398601770 0.368E-03 0.2743658227 0.0096646329 8262.2890
45 -154.2399195162 0.369E-03 0.2747100655 0.0096745089 8270.5488
46 -154.2398362836 0.371E-03 0.2741718769 0.0096616751 8454.7053
48 -154.2397315655 0.360E-03 0.2736116655 0.0096425594 8720.3614
53 -154.2396601920 0.339E-03 0.2733673892 0.0096258843 8757.7856
54 -154.2395938556 0.335E-03 0.2729388293 0.0096153969 8860.7029
55 -154.2395715796 0.330E-03 0.2727180965 0.0096140021 8916.3545
58 -154.2395512921 0.314E-03 0.2726426555 0.0096089179 9044.7997
60 -154.2395441493 0.304E-03 0.2726139621 0.0096073958 9082.8534
61 -154.2395686580 0.298E-03 0.2727537236 0.0096123917 9089.2234
63 -154.2396646000 0.301E-03 0.2733448632 0.0096280240 9166.7243
65 -154.2395832231 0.301E-03 0.2728307062 0.0096153400 9207.8669
68 -154.2396958340 0.300E-03 0.2735579002 0.0096328581 9291.9139
70 -154.2396374481 0.295E-03 0.2732202761 0.0096224033 9363.0935
71 -154.2395935463 0.292E-03 0.2729548926 0.0096150732 9392.9236
73 -154.2395913864 0.284E-03 0.2729132167 0.0096154349 9447.9273
74 -154.2396332554 0.283E-03 0.2730968569 0.0096246930 9494.8800
75 -154.2395638651 0.286E-03 0.2726944718 0.0096121655 9540.4103
76 -154.2396557852 0.297E-03 0.2732674483 0.0096270665 9588.6391
77 -154.2396330013 0.294E-03 0.2730847534 0.0096245109 9629.5432
78 -154.2396049476 0.292E-03 0.2729486971 0.0096186220 9761.9733
80 -154.2396547251 0.288E-03 0.2732444064 0.0096271944 9783.4836
81 -154.2396382597 0.285E-03 0.2731584644 0.0096240920 9795.6463
82 -154.2396773321 0.284E-03 0.2733619908 0.0096316495 9872.1731
84 -154.2395945583 0.284E-03 0.2728464915 0.0096180499 9904.4089
85 -154.2395808758 0.281E-03 0.2727619850 0.0096159293 9940.0993
86 -154.2396015347 0.279E-03 0.2728962294 0.0096189971 9994.8492
87 -154.2395818230 0.276E-03 0.2728100214 0.0096147491 10061.9909
89 -154.2396142776 0.270E-03 0.2730368512 0.0096197010 10083.5292
91 -154.2396706913 0.269E-03 0.2734429992 0.0096272633 10195.0168
93 -154.2396624512 0.265E-03 0.2733855737 0.0096262018 10238.6127
94 -154.2396743607 0.263E-03 0.2734753463 0.0096276808 10241.9972
95 -154.2396894063 0.260E-03 0.2735559353 0.0096306881 10277.3722
96 -154.2396744466 0.258E-03 0.2734833663 0.0096276021 10393.2673
98 -154.2396718760 0.253E-03 0.2734543214 0.0096278837 10401.8216
103 -154.2395747366 0.246E-03 0.2728943085 0.0096110484 10519.6806
104 -154.2395771388 0.241E-03 0.2729121308 0.0096109914 10554.3972
105 -154.2395632768 0.239E-03 0.2728462017 0.0096082105 10608.3193
107 -154.2395259331 0.237E-03 0.2726648364 0.0096005427 10628.3215
109 -154.2395211126 0.233E-03 0.2726318285 0.0095998436 10639.3495
110 -154.2395498967 0.233E-03 0.2727885939 0.0096051806 10702.8121
111 -154.2395437386 0.231E-03 0.2727621174 0.0096041199 10726.9494
112 -154.2396264971 0.243E-03 0.2732364462 0.0096187841 10730.6532
113 -154.2396322032 0.241E-03 0.2732898523 0.0096192251 10834.3225
115 -154.2395721346 0.237E-03 0.2729424732 0.0096087046 10882.5754
118 -154.2395749584 0.231E-03 0.2729072603 0.0096104458 10975.8063
120 -154.2395374626 0.229E-03 0.2726859734 0.0096040326 11004.1993
121 -154.2395056187 0.229E-03 0.2725041693 0.0095983798 11026.9721
123 -154.2395118714 0.226E-03 0.2725333918 0.0095996132 11063.6274
124 -154.2395318529 0.225E-03 0.2726595060 0.0096028950 11180.0413
125 -154.2395838366 0.229E-03 0.2729722960 0.0096117359 11215.7364
126 -154.2396143557 0.229E-03 0.2731456921 0.0096171177 11280.4943
128 -154.2396027463 0.226E-03 0.2730852287 0.0096149337 11411.1315
134 -154.2395917332 0.218E-03 0.2730081289 0.0096134263 11430.6308
136 -154.2395796703 0.215E-03 0.2729438624 0.0096111040 11485.2045
137 -154.2395896710 0.214E-03 0.2730039278 0.0096128836 11537.7205
138 -154.2395807446 0.212E-03 0.2729517194 0.0096113842 11589.9314
139 -154.2396032158 0.209E-03 0.2731453865 0.0096133849 11610.4774
141 -154.2396111961 0.206E-03 0.2732092424 0.0096143332 11655.0961
142 -154.2396299588 0.205E-03 0.2732917296 0.0096184884 11683.5032
143 -154.2396249549 0.204E-03 0.2732697514 0.0096176066 11714.1421
144 -154.2396192168 0.203E-03 0.2732139765 0.0096174067 11785.3711
146 -154.2396057934 0.200E-03 0.2731434572 0.0096148967 11799.3463
147 -154.2395906602 0.200E-03 0.2730567408 0.0096121743 11810.9094
148 -154.2396083227 0.200E-03 0.2731776146 0.0096147498 11830.4302
149 -154.2396264618 0.199E-03 0.2732779617 0.0096179955 11883.9180
151 -154.2396537466 0.199E-03 0.2734406284 0.0096227672 11896.4074
152 -154.2396328003 0.199E-03 0.2733116147 0.0096193117 11971.0442
153 -154.2396166948 0.198E-03 0.2732312159 0.0096160879 12072.9544
154 -154.2396126009 0.197E-03 0.2732174325 0.0096153391 12079.2052
155 -154.2396176331 0.196E-03 0.2732547306 0.0096159897 12116.1499
156 -154.2396253280 0.195E-03 0.2733058501 0.0096170108 12151.2673
157 -154.2396129359 0.194E-03 0.2732263377 0.0096150266 12168.3673
158 -154.2396255060 0.193E-03 0.2733044094 0.0096170934 12232.8992
160 -154.2396219390 0.191E-03 0.2732792647 0.0096166658 12330.3821
163 -154.2396137722 0.188E-03 0.2732605354 0.0096143223 12337.4733
165 -154.2395906055 0.187E-03 0.2731195392 0.0096104342 12378.1946
167 -154.2395901139 0.185E-03 0.2731146551 0.0096104556 12438.5929
168 -154.2395704354 0.185E-03 0.2730040636 0.0096068746 12445.9050
169 -154.2395821148 0.184E-03 0.2730542017 0.0096094643 12506.9345
170 -154.2395773018 0.183E-03 0.2730308989 0.0096084402 12520.3134
171 -154.2395610344 0.182E-03 0.2729159132 0.0096060906 12559.9804
172 -154.2395854471 0.183E-03 0.2730502811 0.0096105926 12629.4784
174 -154.2396007262 0.181E-03 0.2731306032 0.0096135379 12663.8575
175 -154.2396108351 0.180E-03 0.2731927475 0.0096152174 12674.3372
176 -154.2396027586 0.179E-03 0.2731531995 0.0096135974 12722.0354
177 -154.2396277299 0.180E-03 0.2733032051 0.0096178034 12745.1383
180 -154.2396233235 0.178E-03 0.2732715108 0.0096172778 12778.8141
181 -154.2396244521 0.177E-03 0.2732755328 0.0096175413 12793.7202
182 -154.2396407419 0.177E-03 0.2733663703 0.0096205348 12869.6694
186 -154.2396304952 0.176E-03 0.2733375597 0.0096178538 12906.8514
188 -154.2396374980 0.173E-03 0.2734260211 0.0096177198 12946.9242
189 -154.2396500531 0.173E-03 0.2734941278 0.0096202917 12948.5173
190 -154.2396541599 0.172E-03 0.2735148777 0.0096211102 13039.1669
191 -154.2396401867 0.171E-03 0.2734402366 0.0096185271 13047.9539
192 -154.2396419865 0.170E-03 0.2734395059 0.0096192617 13085.2613
193 -154.2396665149 0.171E-03 0.2735848866 0.0096235214 13090.1588
194 -154.2396620221 0.170E-03 0.2735673683 0.0096225441 13165.0730
197 -154.2396689483 0.169E-03 0.2736268822 0.0096232070 13207.5701
198 -154.2396711828 0.168E-03 0.2736378027 0.0096236532 13210.4742
199 -154.2396715202 0.167E-03 0.2736187580 0.0096243965 13223.5497
202 -154.2397047315 0.168E-03 0.2738162279 0.0096300796 13241.7582
203 -154.2397043987 0.167E-03 0.2738080184 0.0096302001 13249.5856
204 -154.2397002231 0.167E-03 0.2737770068 0.0096296634 13274.5406
207 -154.2397085398 0.164E-03 0.2738054163 0.0096317679 13385.7452
213 -154.2396773487 0.163E-03 0.2736079514 0.0096267390 13420.6007
214 -154.2396880289 0.162E-03 0.2736576289 0.0096290201 13428.5462
215 -154.2396729958 0.162E-03 0.2735725078 0.0096262806 13504.6152
217 -154.2397049644 0.163E-03 0.2737721255 0.0096315151 13518.9692
218 -154.2397062327 0.162E-03 0.2737875016 0.0096314676 13607.0428
221 -154.2397100599 0.160E-03 0.2738158589 0.0096319107 13640.4367
226 -154.2396909258 0.158E-03 0.2737225106 0.0096279419 13673.9634
227 -154.2397000813 0.157E-03 0.2737649548 0.0096299065 13744.0652
228 -154.2396912667 0.157E-03 0.2737092752 0.0096285069 13760.6461
229 -154.2396873257 0.156E-03 0.2736875113 0.0096277708 13773.9892
230 -154.2396874729 0.156E-03 0.2736996468 0.0096274473 13790.9273
231 -154.2396797195 0.155E-03 0.2736539799 0.0096261234 13888.1479
234 -154.2396392978 0.153E-03 0.2734059513 0.0096193435 13896.3365
235 -154.2396356970 0.152E-03 0.2733737173 0.0096190866 13904.5982
239 -154.2396423387 0.151E-03 0.2734134565 0.0096202358 13918.8519
241 -154.2396352763 0.150E-03 0.2733637712 0.0096191690 13936.2153
242 -154.2396258108 0.149E-03 0.2732969072 0.0096178725 13985.4974
244 -154.2396238097 0.148E-03 0.2732851951 0.0096174306 14029.3448
247 -154.2396191852 0.148E-03 0.2732434061 0.0096170319 14042.9705
248 -154.2396166103 0.148E-03 0.2732302942 0.0096164866 14099.9148
251 -154.2396370267 0.148E-03 0.2733440953 0.0096202264 14111.4788
252 -154.2396424164 0.147E-03 0.2733775982 0.0096211203 14128.6097
253 -154.2396395210 0.146E-03 0.2733601636 0.0096205818 14149.6010
254 -154.2396364712 0.146E-03 0.2733405137 0.0096200821 14168.6259
257 -154.2396317219 0.145E-03 0.2733105222 0.0096193383 14198.3533
258 -154.2396277492 0.144E-03 0.2732893809 0.0096185499 14250.9397
259 -154.2396165782 0.144E-03 0.2732160354 0.0096167316 14290.6261
263 -154.2396223657 0.142E-03 0.2732473596 0.0096177744 14388.6611
265 -154.2396285670 0.142E-03 0.2732756603 0.0096190549 14402.8355
266 -154.2396444972 0.142E-03 0.2733777853 0.0096216204 14423.2052
268 -154.2396379443 0.141E-03 0.2733508998 0.0096201753 14446.6693
269 -154.2396417644 0.141E-03 0.2733667896 0.0096211092 14450.2610
270 -154.2396418609 0.140E-03 0.2733640714 0.0096212178 14469.1978
272 -154.2396501250 0.140E-03 0.2733989147 0.0096231017 14587.6575
275 -154.2396339176 0.139E-03 0.2733246853 0.0096195692 14600.8487
277 -154.2396572924 0.139E-03 0.2734649942 0.0096235208 14618.1182
281 -154.2396466362 0.138E-03 0.2733750911 0.0096224596 14627.8763
283 -154.2396448450 0.137E-03 0.2733743241 0.0096219158 14634.7443
284 -154.2396454439 0.137E-03 0.2733770595 0.0096220605 14717.4252
288 -154.2396470307 0.136E-03 0.2733744734 0.0096227191 14769.0534
290 -154.2396384665 0.135E-03 0.2733417292 0.0096208929 14783.2800
292 -154.2396430157 0.136E-03 0.2733580870 0.0096219690 14788.2258
293 -154.2396418478 0.136E-03 0.2733569259 0.0096216270 14810.4487
294 -154.2396473876 0.135E-03 0.2733767145 0.0096229957 14837.0005
296 -154.2396456310 0.134E-03 0.2733859624 0.0096222050 14842.7836
297 -154.2396500444 0.134E-03 0.2734155100 0.0096228634 14941.6172
300 -154.2396367892 0.133E-03 0.2733184280 0.0096211226 14971.3099
306 -154.2396023971 0.132E-03 0.2730979990 0.0096156192 15003.4747
307 -154.2396010288 0.132E-03 0.2730947499 0.0096152417 15042.4872
310 -154.2396034120 0.131E-03 0.2731206893 0.0096153173 15073.1992
311 -154.2396166519 0.131E-03 0.2732016124 0.0096175373 15122.4502
312 -154.2396158026 0.131E-03 0.2731875943 0.0096176654 15158.6545
316 -154.2395909211 0.130E-03 0.2730629135 0.0096127289 15162.8804
317 -154.2396084789 0.131E-03 0.2731546444 0.0096161793 15196.5755
319 -154.2396120530 0.130E-03 0.2731656294 0.0096170521 15271.2524
322 -154.2395773306 0.129E-03 0.2729770867 0.0096104805 15283.1784
325 -154.2395783075 0.128E-03 0.2729732783 0.0096109008 15374.9433
329 -154.2395886129 0.126E-03 0.2730385889 0.0096125665 15404.9702
335 -154.2395776869 0.125E-03 0.2729995126 0.0096100066 15449.3782
339 -154.2395913126 0.124E-03 0.2731117781 0.0096114695 15459.6602
342 -154.2395712551 0.123E-03 0.2729865471 0.0096081426 15469.0122
343 -154.2395620765 0.123E-03 0.2729362875 0.0096064358 15472.8180
346 -154.2395765164 0.122E-03 0.2730247974 0.0096088868 15556.2202
348 -154.2395597678 0.122E-03 0.2729233142 0.0096060775 15577.0257
350 -154.2395624431 0.122E-03 0.2729321638 0.0096067588 15622.3592
357 -154.2395843499 0.121E-03 0.2730869386 0.0096100154 15628.9913
359 -154.2395878732 0.121E-03 0.2730928734 0.0096110668 15679.0402
360 -154.2395930806 0.120E-03 0.2731211333 0.0096119852 15701.3073
361 -154.2395929582 0.120E-03 0.2731203478 0.0096119546 15739.4463
363 -154.2395959178 0.119E-03 0.2731355269 0.0096124917 15765.4676
369 -154.2395954588 0.118E-03 0.2731284307 0.0096126127 15803.7293
371 -154.2395821685 0.118E-03 0.2730557086 0.0096101703 15826.1244
372 -154.2395746083 0.118E-03 0.2730074424 0.0096089413 15857.4070
378 -154.2395553927 0.117E-03 0.2728970787 0.0096055701 15912.0345
381 -154.2395764652 0.117E-03 0.2730121625 0.0096095456 15943.6826
382 -154.2395748490 0.116E-03 0.2730024449 0.0096092969 15956.9514
384 -154.2395700494 0.116E-03 0.2729637802 0.0096087243 15977.1434
387 -154.2395847010 0.116E-03 0.2730635787 0.0096109120 16013.0364
389 -154.2395847543 0.115E-03 0.2730634572 0.0096109638 16019.1564
392 -154.2395703967 0.115E-03 0.2729891024 0.0096081798 16106.6736
397 -154.2395509916 0.114E-03 0.2728897054 0.0096044026 16136.9502
399 -154.2395394220 0.113E-03 0.2728250721 0.0096022753 16155.1472
401 -154.2395423536 0.113E-03 0.2728436349 0.0096028070 16167.2460
403 -154.2395521187 0.113E-03 0.2728957957 0.0096046833 16179.2842
404 -154.2395481029 0.113E-03 0.2728686753 0.0096040873 16228.9388
405 -154.2395551348 0.113E-03 0.2729142269 0.0096052006 16236.9442
406 -154.2395642909 0.113E-03 0.2729573394 0.0096070946 16298.2175
414 -154.2395479903 0.111E-03 0.2728360320 0.0096050118 16330.0815
421 -154.2395483923 0.110E-03 0.2728402137 0.0096050254 16363.3155
423 -154.2395459942 0.109E-03 0.2728215503 0.0096046864 16432.8142
430 -154.2395365674 0.108E-03 0.2727488601 0.0096035442 16501.4235
440 -154.2395227877 0.107E-03 0.2726594094 0.0096012910 16558.1535
442 -154.2395199560 0.106E-03 0.2726558699 0.0096004344 16566.9829
444 -154.2395201397 0.106E-03 0.2726624530 0.0096003157 16605.1515
450 -154.2395194969 0.105E-03 0.2726525373 0.0096002695 16612.0035
452 -154.2395286124 0.104E-03 0.2727050735 0.0096018770 16649.9897
455 -154.2395317436 0.104E-03 0.2727410038 0.0096018921 16691.7083
460 -154.2395108244 0.103E-03 0.2726141321 0.0095984076 16693.0102
461 -154.2395106190 0.103E-03 0.2726114534 0.0095984270 16705.0327
462 -154.2395016921 0.103E-03 0.2725586577 0.0095968929 16723.8593
463 -154.2395025409 0.103E-03 0.2725579388 0.0095972233 16731.6204
466 -154.2394856973 0.102E-03 0.2724637548 0.0095941191 16745.5403
467 -154.2394841175 0.102E-03 0.2724566744 0.0095937775 16793.9352
473 -154.2394737090 0.101E-03 0.2724058576 0.0095917233 16833.6022
479 -154.2394633024 0.101E-03 0.2723514217 0.0095897501 16869.5357
481 -154.2394860000 0.102E-03 0.2724756119 0.0095939668 16886.2466
482 -154.2394816828 0.102E-03 0.2724508913 0.0095931750 16904.6733
487 -154.2394679809 0.101E-03 0.2723677325 0.0095908709 16959.8725
489 -154.2394744666 0.101E-03 0.2724105877 0.0095918472 16973.4770
490 -154.2394729588 0.100E-03 0.2724036125 0.0095915644 16984.2161
495 -154.2394521909 0.995E-04 0.2723078517 0.0095870978 16989.1929
496 -154.2394572508 0.995E-04 0.2723409875 0.0095878897 17117.9161
507 -154.2394713838 0.982E-04 0.2724406181 0.0095899148 17119.1420
========== ================= =========== =============== =============== =================
n_d = 51709642
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 38.937714 GB ] [ VIRT MEM : 42.626606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269557.270502 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 48900737
.. >>>>> [ RES MEM : 38.937714 GB ] [ VIRT MEM : 42.626606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269557.371469 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 48900737
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9139922205314683
Summary at N_det = 51709642
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.18955408
# PT2 -0.04991914 0.00009687
# rPT2 -0.04944494 0.00009595
#
# E+PT2 -154.23947322 0.00009687
# E+rPT2 -154.23899902 0.00009595
# ============ =============================
N_det = 51709642
N_states = 1
N_sop = 1226308
* State 1
< S^2 > = 1.99999995692834
E = -154.189554080115
Variance = 0.272447616535573
PT norm = 9.793054981729740E-002
PT2 = -4.991914116545527E-002
rPT2 = -4.944494473398817E-002
E+PT2 = -154.239473221281 +/- 9.686976814133359E-005
E+rPT2 = -154.238999024849 +/- 9.594957405751684E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.798724327976
Vee = 149.094272298037
Vecp = 0.000000000000000E+000
T = 154.065078342779
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0561 -154.24583688
-0.0612 -154.24528569
-0.0652 -154.24529039
-0.0684 -154.24563786
-0.0728 -154.24493064
-0.0779 -154.24515113
-0.0842 -154.24547859
=========== ===================
* Number of unique beta determinants 2637782
* Number of unique alpha determinants 6503365
Reference in New Issue Copy Permalink