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CBD/CBD_CIPSI/D4h/AVDZ/singlet_only/CBD_D4h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 01/03/2021 01:57:14
===============
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://172.28.0.212:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001468 s ] [ CPU TIME: 0.166709 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012310 s ] [ CPU TIME: 0.751224 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: 0.015418 s ] [ CPU TIME: 0.920305 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016593 s ] [ CPU TIME: 0.983994 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020115 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024968 s ] [ CPU TIME: 1.422796 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020153 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028234 s ] [ CPU TIME: 1.602319 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035552 s ] [ CPU TIME: 1.972740 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039222 s ] [ CPU TIME: 2.135932 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042436 s ] [ CPU TIME: 2.313445 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043131 s ] [ CPU TIME: 2.352612 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021935 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110647 s ] [ CPU TIME: 5.205919 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022076 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113339 s ] [ CPU TIME: 5.361073 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022095 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115978 s ] [ CPU TIME: 5.513610 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118556 s ] [ CPU TIME: 5.662380 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 : 431.303531000000 s
wall time : 7.44438600540161 s ( x 57.9367500136409 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.254276 GB ] [ VIRT MEM : 5.400948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.533704 s ] [ CPU TIME: 434.239704 s ] <<<<< ..
Buffers : 73.84235 MB / core
12.50000 % in 5.40005302429199 s 336.781932830811 MB
86.02941 % in 7.40724110603333 s 354.248229980469 MB
Molecular integrals provided:
Size of MO map 354.006072998047 MB
Number of MO integrals: 18451716
cpu time : 527.561944000000 s
wall time : 9.44875311851501 s ( x 55.8340277688314 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.158760 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.938178 s ] [ CPU TIME: 961.342166 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.158760 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.939550 s ] [ CPU TIME: 961.436817 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.159492 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.942730 s ] [ CPU TIME: 961.656007 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.159492 GB ] [ VIRT MEM : 6.360420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.943306 s ] [ CPU TIME: 961.697193 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.162506 GB ] [ VIRT MEM : 6.363407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.959627 s ] [ CPU TIME: 962.825319 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.162632 GB ] [ VIRT MEM : 6.363407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.979949 s ] [ CPU TIME: 964.188587 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.162632 GB ] [ VIRT MEM : 6.363407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.980613 s ] [ CPU TIME: 964.234274 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.162884 GB ] [ VIRT MEM : 6.366394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.982111 s ] [ CPU TIME: 964.330072 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.984759 s ] [ CPU TIME: 964.504591 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.985389 s ] [ CPU TIME: 964.547266 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.986592 s ] [ CPU TIME: 964.628006 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.175358 GB ] [ VIRT MEM : 6.389854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.987187 s ] [ CPU TIME: 964.667988 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.080307 GB ] [ VIRT MEM : 8.297089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.112570 s ] [ CPU TIME: 1031.255767 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.080307 GB ] [ VIRT MEM : 8.297089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.114274 s ] [ CPU TIME: 1031.266747 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.141801 s ] [ CPU TIME: 1032.256451 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.142719 s ] [ CPU TIME: 1032.317375 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.148883 s ] [ CPU TIME: 1032.729452 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.082317 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.151287 s ] [ CPU TIME: 1032.894778 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.160726 s ] [ CPU TIME: 1033.543023 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.161392 s ] [ CPU TIME: 1033.590024 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.162312 s ] [ CPU TIME: 1033.653106 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.163378 s ] [ CPU TIME: 1033.726139 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.163661 s ] [ CPU TIME: 1033.746083 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.082497 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.164594 s ] [ CPU TIME: 1033.809799 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.087593 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.173373 s ] [ CPU TIME: 1034.413336 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.087593 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.174337 s ] [ CPU TIME: 1034.480215 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 3.087940 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.175272 s ] [ CPU TIME: 1034.544093 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.087940 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.176512 s ] [ CPU TIME: 1034.630129 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.088177 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.179355 s ] [ CPU TIME: 1034.827964 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.089008 GB ] [ VIRT MEM : 8.363308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.180044 s ] [ CPU TIME: 1034.874526 s ] <<<<< ..
* Energy of state 1 -153.6042928164611
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.218227 s ] [ CPU TIME: 1037.527572 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.218909 s ] [ CPU TIME: 1037.575408 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.220907 s ] [ CPU TIME: 1037.714819 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.221295 s ] [ CPU TIME: 1037.742257 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.089142 GB ] [ VIRT MEM : 8.369556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.221571 s ] [ CPU TIME: 1037.761767 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6042928164611
* 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 : 3.091312 GB ] [ VIRT MEM : 8.380283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.260489 s ] [ CPU TIME: 1039.781883 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.091553 GB ] [ VIRT MEM : 8.380283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.235227 s ] [ CPU TIME: 1053.029818 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.091930 GB ] [ VIRT MEM : 8.380283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.240851 s ] [ CPU TIME: 1053.425240 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* 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 : 3.091988 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.350914 s ] [ CPU TIME: 1061.147679 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3586145708045519E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.60429282
# PT2 -0.62459068 0.00000000
# rPT2 -0.47711026 0.00000000
#
# E+PT2 -154.22888349 0.00000000
# E+rPT2 -154.08140308 0.00000000
# ============ =============================
N_det = 5
N_states = 1
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.604292816461
Variance = 1.61177584004663
PT norm = 0.555978251497092
PT2 = -0.624590677683596
rPT2 = -0.477110259019973
E+PT2 = -154.228883494145 +/- 0.000000000000000E+000
E+rPT2 = -154.081403075481 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.091988 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.351833 s ] [ CPU TIME: 1061.213613 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 = -556.126421310953
Vee = 149.613518118462
Vecp = 0.000000000000000E+000
T = 153.458790768985
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.092026 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.367962 s ] [ CPU TIME: 1062.351080 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.092026 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.370579 s ] [ CPU TIME: 1062.529370 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.092026 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.373215 s ] [ CPU TIME: 1062.708357 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.092262 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.442304 s ] [ CPU TIME: 1067.554447 s ] <<<<< ..
* Energy of state 1 -153.6177995033883
* S^2 of state 1 0.7799862200372760E-27
* Saved determinants 5
--------------------------------------------------------------------------------
* 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 : 3.092430 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.677071 s ] [ CPU TIME: 1084.122163 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.092430 GB ] [ VIRT MEM : 8.380291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.677349 s ] [ CPU TIME: 1084.142726 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6177995033883
.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 8.383278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.683459 s ] [ CPU TIME: 1084.580759 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 8.383278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.683753 s ] [ CPU TIME: 1084.602002 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8880050294101239E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -154.2161405892 0.00 1.5910630267 0.2800772669 0.4259
========== ================= =========== =============== =============== =================
n_d = 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.099060 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.128026 s ] [ CPU TIME: 1100.114970 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.099060 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.128310 s ] [ CPU TIME: 1100.136354 s ] <<<<< ..
* Number of selectors 5
* 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 0.2808437465346584E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.61779950
# PT2 -0.59834109 0.00000000
# rPT2 -0.46742576 0.00000000
#
# E+PT2 -154.21614059 0.00000000
# E+rPT2 -154.08522526 0.00000000
# ============ =============================
N_det = 5
N_states = 1
N_sop = 4
* State 1
< S^2 > = 7.799862200372760E-028
E = -153.617799503388
Variance = 1.59106302666165
PT norm = 0.529223267557199
PT2 = -0.598341085764365
rPT2 = -0.467425757198395
E+PT2 = -154.216140589153 +/- 0.000000000000000E+000
E+rPT2 = -154.085225260587 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.084149173661
Vee = 149.552205739253
Vecp = 0.000000000000000E+000
T = 153.464324323974
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4771 -154.26970432
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.099075 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.173408 s ] [ CPU TIME: 1103.336117 s ] <<<<< ..
* Energy of state 1 -153.6223336483676
* S^2 of state 1 0.1903883231931557E-18
* Saved determinants 14
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.230728 s ] [ CPU TIME: 1107.374451 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.231019 s ] [ CPU TIME: 1107.396479 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6223336483676
.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.234696 s ] [ CPU TIME: 1107.655249 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 3.099258 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.234984 s ] [ CPU TIME: 1107.677255 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 14
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8977524116635322E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
13 -154.2124583238 0.00 1.5846607545 0.2705713662 0.4868
========== ================= =========== =============== =============== =================
n_d = 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.099461 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.740365 s ] [ CPU TIME: 1127.270289 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 3.099461 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.740642 s ] [ CPU TIME: 1127.289873 s ] <<<<< ..
* Number of selectors 14
* 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 0.3739055969949191E-01
Summary at N_det = 14
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.62233365
# PT2 -0.59012468 0.00000000
# rPT2 -0.46445614 0.00000000
#
# E+PT2 -154.21245832 0.00000000
# E+rPT2 -154.08678979 0.00000000
# ============ =============================
N_det = 14
N_states = 1
N_sop = 7
* State 1
< S^2 > = 1.903883231931557E-019
E = -153.622333648368
Variance = 1.58466075451173
PT norm = 0.520164749072677
PT2 = -0.590124675390955
rPT2 = -0.464456142409521
E+PT2 = -154.212458323759 +/- 0.000000000000000E+000
E+rPT2 = -154.086789790777 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.072380307613
Vee = 149.536828936209
Vecp = 0.000000000000000E+000
T = 153.463398115991
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4674 -154.33148673
-0.4771 -154.28079758
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.099506 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.784408 s ] [ CPU TIME: 1130.241081 s ] <<<<< ..
* Energy of state 1 -153.6290392632199
* S^2 of state 1 0.1164852112509665E-18
* Saved determinants 29
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.851282 s ] [ CPU TIME: 1134.814666 s ] <<<<< ..
* Number of generators 29
.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.851559 s ] [ CPU TIME: 1134.834979 s ] <<<<< ..
* Number of selectors 29
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6290392632199
.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.855195 s ] [ CPU TIME: 1135.091620 s ] <<<<< ..
* Number of generators 29
.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.855469 s ] [ CPU TIME: 1135.111531 s ] <<<<< ..
* Number of selectors 29
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 29
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9139980487525463E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
28 -154.2108191058 0.00 1.5775471199 0.2609678710 0.5667
========== ================= =========== =============== =============== =================
n_d = 29
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.439240 s ] [ CPU TIME: 1162.114197 s ] <<<<< ..
* Number of generators 29
.. >>>>> [ RES MEM : 3.099594 GB ] [ VIRT MEM : 8.385548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.439521 s ] [ CPU TIME: 1162.131876 s ] <<<<< ..
* Number of selectors 29
* 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 0.5090582817031800E-01
Summary at N_det = 29
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.62903926
# PT2 -0.58177984 0.00000000
# rPT2 -0.46137563 0.00000000
#
# E+PT2 -154.21081911 0.00000000
# E+rPT2 -154.09041489 0.00000000
# ============ =============================
N_det = 29
N_states = 1
N_sop = 14
* State 1
< S^2 > = 1.164852112509665E-019
E = -153.629039263220
Variance = 1.57754711989012
PT norm = 0.510850145394663
PT2 = -0.581779842589335
rPT2 = -0.461375627362343
E+PT2 = -154.210819105809 +/- 0.000000000000000E+000
E+rPT2 = -154.090414890582 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.061144565236
Vee = 149.510163573163
Vecp = 0.000000000000000E+000
T = 153.472122121809
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4645 -154.63335419
-0.4674 -154.48676399
-0.4771 -154.33318789
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.101795 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.491853 s ] [ CPU TIME: 1165.471799 s ] <<<<< ..
* Energy of state 1 -153.6371134521048
* S^2 of state 1 0.2027758143164370E-18
* Saved determinants 63
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.786192 s ] [ CPU TIME: 1180.394091 s ] <<<<< ..
* Number of generators 63
.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.786470 s ] [ CPU TIME: 1180.414820 s ] <<<<< ..
* Number of selectors 63
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6371134521048
.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.790166 s ] [ CPU TIME: 1180.679405 s ] <<<<< ..
* Number of generators 63
.. >>>>> [ RES MEM : 3.101803 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.790446 s ] [ CPU TIME: 1180.700079 s ] <<<<< ..
* Number of selectors 63
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 63
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9508214928209781E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
62 -154.2046086278 0.00 1.5612677055 0.2491962129 0.8104
========== ================= =========== =============== =============== =================
n_d = 63
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.102863 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.618422 s ] [ CPU TIME: 1229.944786 s ] <<<<< ..
* Number of generators 63
.. >>>>> [ RES MEM : 3.102863 GB ] [ VIRT MEM : 8.532249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.618718 s ] [ CPU TIME: 1229.964504 s ] <<<<< ..
* Number of selectors 63
* 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 0.6737843603543717E-01
Summary at N_det = 63
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.63711345
# PT2 -0.56749518 0.00000000
# rPT2 -0.45428826 0.00000000
#
# E+PT2 -154.20460863 0.00000000
# E+rPT2 -154.09140171 0.00000000
# ============ =============================
N_det = 63
N_states = 1
N_sop = 26
* State 1
< S^2 > = 2.027758143164370E-019
E = -153.637113452105
Variance = 1.56126770548123
PT norm = 0.499195565785070
PT2 = -0.567495175667269
rPT2 = -0.454288261369342
E+PT2 = -154.204608627772 +/- 0.000000000000000E+000
E+rPT2 = -154.091401713474 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.051175693284
Vee = 149.487022995668
Vecp = 0.000000000000000E+000
T = 153.477219638466
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4614 -154.15465540
-0.4645 -154.27302172
-0.4674 -154.30931857
-0.4771 -154.30482972
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.103668 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.663799 s ] [ CPU TIME: 1232.965751 s ] <<<<< ..
* Energy of state 1 -153.6478477147843
* S^2 of state 1 0.2437653821418655E-18
* Saved determinants 127
--------------------------------------------------------------------------------
* Number of unique beta determinants 69
* Number of unique alpha determinants 69
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.745024 s ] [ CPU TIME: 1238.537859 s ] <<<<< ..
* Number of generators 127
.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.745302 s ] [ CPU TIME: 1238.558239 s ] <<<<< ..
* Number of selectors 127
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6478477147843
.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.749056 s ] [ CPU TIME: 1238.823261 s ] <<<<< ..
* Number of generators 127
.. >>>>> [ RES MEM : 3.103718 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.749328 s ] [ CPU TIME: 1238.843020 s ] <<<<< ..
* Number of selectors 127
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 127
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1020136211067438E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
83 -154.1896294535 0.526E-02 1.5296685936 0.2297707331 1.0185
125 -154.1983298501 0.00 1.5395924057 0.2354187837 1.1010
========== ================= =========== =============== =============== =================
n_d = 127
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.103722 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.867350 s ] [ CPU TIME: 1314.221222 s ] <<<<< ..
* Number of generators 127
.. >>>>> [ RES MEM : 3.103722 GB ] [ VIRT MEM : 8.536327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.867622 s ] [ CPU TIME: 1314.239686 s ] <<<<< ..
* Number of selectors 127
* 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 0.8904413351749986E-01
Summary at N_det = 127
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.64784771
# PT2 -0.55048214 0.00000000
# rPT2 -0.44558343 0.00000000
#
# E+PT2 -154.19832985 0.00000000
# E+rPT2 -154.09343114 0.00000000
# ============ =============================
N_det = 127
N_states = 1
N_sop = 45
* State 1
< S^2 > = 2.437653821418655E-019
E = -153.647847714784
Variance = 1.53959240568487
PT norm = 0.485199735931424
PT2 = -0.550482135306803
rPT2 = -0.445583426890103
E+PT2 = -154.198329850091 +/- 0.000000000000000E+000
E+rPT2 = -154.093431141674 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.046651967891
Vee = 149.464810170246
Vecp = 0.000000000000000E+000
T = 153.484174475816
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4543 -154.19731360
-0.4614 -154.17913081
-0.4645 -154.22871167
-0.4674 -154.25392518
-0.4771 -154.27073627
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.136948 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.989900 s ] [ CPU TIME: 1322.604042 s ] <<<<< ..
* Energy of state 1 -153.6633153097726
* S^2 of state 1 0.4750050615300386E-19
* Saved determinants 255
--------------------------------------------------------------------------------
* Number of unique beta determinants 125
* Number of unique alpha determinants 125
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.055777 s ] [ CPU TIME: 1327.144538 s ] <<<<< ..
* Number of generators 255
.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.056066 s ] [ CPU TIME: 1327.166102 s ] <<<<< ..
* Number of selectors 255
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6633153097726
.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.060805 s ] [ CPU TIME: 1327.501029 s ] <<<<< ..
* Number of generators 255
.. >>>>> [ RES MEM : 3.137020 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.061088 s ] [ CPU TIME: 1327.521868 s ] <<<<< ..
* Number of selectors 255
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 255
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1158765647560358E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1208222319 0.850E-01 1.4277202282 0.1758387448 1.1692
249 -154.1916376785 0.00 1.5106287125 0.2193529422 1.9970
========== ================= =========== =============== =============== =================
n_d = 255
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.137657 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.078417 s ] [ CPU TIME: 1464.232493 s ] <<<<< ..
* Number of generators 255
.. >>>>> [ RES MEM : 3.137657 GB ] [ VIRT MEM : 8.575542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.078784 s ] [ CPU TIME: 1464.254885 s ] <<<<< ..
* Number of selectors 255
* 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 0.1198904807903373
Summary at N_det = 255
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.66331531
# PT2 -0.52832237 0.00000000
# rPT2 -0.43328092 0.00000000
#
# E+PT2 -154.19163768 0.00000000
# E+rPT2 -154.09659623 0.00000000
# ============ =============================
N_det = 255
N_states = 1
N_sop = 84
* State 1
< S^2 > = 4.750050615300386E-020
E = -153.663315309773
Variance = 1.51062871249347
PT norm = 0.468351302079352
PT2 = -0.528322368752793
rPT2 = -0.433280923419232
E+PT2 = -154.191637678525 +/- 0.000000000000000E+000
E+rPT2 = -154.096596233192 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.046999019221
Vee = 149.440489615778
Vecp = 0.000000000000000E+000
T = 153.493374486625
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4456 -154.20806735
-0.4543 -154.20398759
-0.4614 -154.19354816
-0.4645 -154.21647924
-0.4674 -154.23145725
-0.4771 -154.24641115
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.311100 s ] [ CPU TIME: 1480.370350 s ] <<<<< ..
* Energy of state 1 -153.6842347860479
* S^2 of state 1 0.5291147956838324E-18
* Saved determinants 513
--------------------------------------------------------------------------------
* Number of unique beta determinants 215
* Number of unique alpha determinants 215
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.466424 s ] [ CPU TIME: 1490.946003 s ] <<<<< ..
* Number of generators 513
.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.466723 s ] [ CPU TIME: 1490.967289 s ] <<<<< ..
* Number of selectors 513
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6842347860479
.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.471132 s ] [ CPU TIME: 1491.279484 s ] <<<<< ..
* Number of generators 513
.. >>>>> [ RES MEM : 3.296482 GB ] [ VIRT MEM : 9.141594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.471406 s ] [ CPU TIME: 1491.299548 s ] <<<<< ..
* Number of selectors 513
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 513
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1438190605491400E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0978422702 0.101 1.3260838472 0.1550024898 1.6288
340 -154.1813390321 0.231E-02 1.4601668511 0.1997139830 2.6484
506 -154.1839408741 0.00 1.4653810053 0.2010606192 3.6216
========== ================= =========== =============== =============== =================
n_d = 513
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.293274 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.116733 s ] [ CPU TIME: 1743.409013 s ] <<<<< ..
* Number of generators 513
.. >>>>> [ RES MEM : 3.293274 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.117013 s ] [ CPU TIME: 1743.429008 s ] <<<<< ..
* Number of selectors 513
* 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 0.1611746319227071
Summary at N_det = 513
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68423479
# PT2 -0.49970609 0.00000000
# rPT2 -0.41605401 0.00000000
#
# E+PT2 -154.18394087 0.00000000
# E+rPT2 -154.10028880 0.00000000
# ============ =============================
N_det = 513
N_states = 1
N_sop = 166
* State 1
< S^2 > = 5.291147956838324E-019
E = -153.684234786048
Variance = 1.46538100533747
PT norm = 0.448397835829467
PT2 = -0.499706088024596
rPT2 = -0.416054010968402
E+PT2 = -154.183940874072 +/- 0.000000000000000E+000
E+rPT2 = -154.100288797016 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.034060360187
Vee = 149.394792107363
Vecp = 0.000000000000000E+000
T = 153.505213859731
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4333 -154.18946937
-0.4456 -154.19651623
-0.4543 -154.19771245
-0.4614 -154.19376324
-0.4645 -154.20607373
-0.4674 -154.21544026
-0.4771 -154.22651960
=========== ===================
* Number of unique alpha determinants 380
* Number of unique beta determinants 380
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.158289 s ] [ CPU TIME: 1746.132670 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.159201 s ] [ CPU TIME: 1746.194761 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.159855 s ] [ CPU TIME: 1746.239169 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.294331 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.160139 s ] [ CPU TIME: 1746.258864 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1027
* Number of threads for diagonalization 72
* Memory(Gb) 0.2609167248010635E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.6842707198 0.000029 0.144E-01
2 -153.7089845099 0.000010 0.658E-03
3 -153.7091937947 0.000005 0.115E-03
4 -153.7092353035 0.000002 0.683E-05
5 -153.7092395893 0.000000 0.116E-06
6 -153.7092397334 0.000000 0.289E-08
7 -153.7092397368 0.000000 0.628E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.295036 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.224932 s ] [ CPU TIME: 1750.715046 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.295036 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.225443 s ] [ CPU TIME: 1750.751970 s ] <<<<< ..
* Energy of state 1 -153.7092397367709
* S^2 of state 1 0.7234425986934289E-10
* Saved determinants 1027
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.336806 s ] [ CPU TIME: 1757.810554 s ] <<<<< ..
* Number of generators 1027
.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.337088 s ] [ CPU TIME: 1757.831709 s ] <<<<< ..
* Number of selectors 1027
* Number of comb teeth 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7092397367709
.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.349731 s ] [ CPU TIME: 1758.734370 s ] <<<<< ..
* Number of generators 1027
.. >>>>> [ RES MEM : 3.295158 GB ] [ VIRT MEM : 9.137650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.350011 s ] [ CPU TIME: 1758.755629 s ] <<<<< ..
* Number of selectors 1027
* Number of comb teeth 40
* pt2_n_tasks_max 1
* Number of tasks 1027
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1994990665465593E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1758707112 0.227E-03 1.4118263171 0.1804171441 2.5964
========== ================= =========== =============== =============== =================
n_d = 1027
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.293819 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.460627 s ] [ CPU TIME: 1970.970352 s ] <<<<< ..
* Number of generators 1027
.. >>>>> [ RES MEM : 3.293819 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.460890 s ] [ CPU TIME: 1970.987402 s ] <<<<< ..
* Number of selectors 1027
* Number of comb teeth 40
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2097997463477197
Summary at N_det = 1027
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70923974
# PT2 -0.46660199 0.00007009
# rPT2 -0.39527733 0.00005938
#
# E+PT2 -154.17584173 0.00007009
# E+rPT2 -154.10451706 0.00005938
# ============ =============================
N_det = 1027
N_states = 1
N_sop = 296
* State 1
< S^2 > = 7.234425986934289E-011
E = -153.709239736771
Variance = 1.41105767282700
PT norm = 0.424784754154931
PT2 = -0.466601993650310
rPT2 = -0.395277327575526
E+PT2 = -154.175841730421 +/- 7.009185512480909E-005
E+rPT2 = -154.104517064346 +/- 5.937763137658000E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.012378551023
Vee = 149.336749883879
Vecp = 0.000000000000000E+000
T = 153.516569323328
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4161 -154.18496004
-0.4333 -154.18686687
-0.4456 -154.19105858
-0.4543 -154.19278442
-0.4614 -154.19133301
-0.4645 -154.19882685
-0.4674 -154.20504181
=========== ===================
* Number of unique alpha determinants 662
* Number of unique beta determinants 662
.. >>>>> [ RES MEM : 3.294098 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.513407 s ] [ CPU TIME: 1974.363267 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2059
* Number of threads for diagonalization 72
* Memory(Gb) 0.4810880869626999E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7092595817 0.000015 0.170E-01
2 -153.7434054872 0.000005 0.653E-03
3 -153.7436562396 0.000003 0.918E-04
4 -153.7436976223 0.000001 0.202E-05
5 -153.7436998510 0.000000 0.384E-07
6 -153.7436999034 0.000000 0.103E-08
7 -153.7436999049 0.000000 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.296032 GB ] [ VIRT MEM : 9.135677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.548983 s ] [ CPU TIME: 1976.740078 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.550283 s ] [ CPU TIME: 1976.828714 s ] <<<<< ..
* Energy of state 1 -153.7436999048625
* S^2 of state 1 0.1068849690486197E-10
* Saved determinants 2059
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.679458 s ] [ CPU TIME: 1984.364493 s ] <<<<< ..
* Number of generators 2056
.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.679765 s ] [ CPU TIME: 1984.386799 s ] <<<<< ..
* Number of selectors 2056
* Number of comb teeth 55
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7436999048625
.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.691031 s ] [ CPU TIME: 1985.181560 s ] <<<<< ..
* Number of generators 2056
.. >>>>> [ RES MEM : 3.288208 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.691308 s ] [ CPU TIME: 1985.202033 s ] <<<<< ..
* Number of selectors 2056
* Number of comb teeth 55
* pt2_n_tasks_max 1
* Number of tasks 2056
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3112727075815201E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1668172660 0.288E-03 1.3295714647 0.1566439346 4.6966
========== ================= =========== =============== =============== =================
n_d = 2059
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.289665 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.938788 s ] [ CPU TIME: 2346.274748 s ] <<<<< ..
* Number of generators 2056
.. >>>>> [ RES MEM : 3.289665 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.939076 s ] [ CPU TIME: 2346.292228 s ] <<<<< ..
* Number of selectors 2056
* Number of comb teeth 55
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2758972145818328
Summary at N_det = 2059
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74369990
# PT2 -0.42318799 0.00006125
# rPT2 -0.36587923 0.00005296
#
# E+PT2 -154.16688790 0.00006125
# E+rPT2 -154.10957914 0.00005296
# ============ =============================
N_det = 2059
N_states = 1
N_sop = 546
* State 1
< S^2 > = 1.068849690486197E-011
E = -153.743699904862
Variance = 1.33040091842256
PT norm = 0.395768865695847
PT2 = -0.423187992140563
rPT2 = -0.365879232176617
E+PT2 = -154.166887897003 +/- 6.125031854169279E-005
E+rPT2 = -154.109579137039 +/- 5.295570747471524E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.104481839446
Vee = 149.331886210078
Vecp = 0.000000000000000E+000
T = 153.579076117461
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3953 -154.17258006
-0.4161 -154.17711402
-0.4333 -154.18020023
-0.4456 -154.18369795
-0.4543 -154.18574617
-0.4614 -154.18576063
-0.4645 -154.19065457
=========== ===================
* Number of unique alpha determinants 1148
* Number of unique beta determinants 1148
.. >>>>> [ RES MEM : 3.290176 GB ] [ VIRT MEM : 9.127789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.013774 s ] [ CPU TIME: 2350.979617 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 4119
* Number of threads for diagonalization 72
* Memory(Gb) 0.8978579193353653E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7437050035 0.000003 0.204E-01
2 -153.7881871636 0.000004 0.880E-03
3 -153.7885556350 0.000002 0.919E-04
4 -153.7886137388 0.000000 0.367E-05
5 -153.7886181408 0.000000 0.884E-07
6 -153.7886182737 0.000000 0.300E-08
7 -153.7886182781 0.000000 0.749E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.284428 GB ] [ VIRT MEM : 9.119656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.080468 s ] [ CPU TIME: 2355.739688 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.283466 GB ] [ VIRT MEM : 9.117805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.080918 s ] [ CPU TIME: 2355.772523 s ] <<<<< ..
* Energy of state 1 -153.7886182780561
* S^2 of state 1 0.2394627480055890E-10
* Saved determinants 4119
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.283466 GB ] [ VIRT MEM : 9.117805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.223017 s ] [ CPU TIME: 2362.659528 s ] <<<<< ..
* Number of generators 4119
.. >>>>> [ RES MEM : 3.283466 GB ] [ VIRT MEM : 9.117805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.223311 s ] [ CPU TIME: 2362.681487 s ] <<<<< ..
* Number of selectors 4119
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7886182780561
.. >>>>> [ RES MEM : 3.283707 GB ] [ VIRT MEM : 9.118916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.233047 s ] [ CPU TIME: 2363.378079 s ] <<<<< ..
* Number of generators 4119
.. >>>>> [ RES MEM : 3.283707 GB ] [ VIRT MEM : 9.118916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.233382 s ] [ CPU TIME: 2363.402716 s ] <<<<< ..
* Number of selectors 4119
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 4119
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5343853358179331E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1585072245 0.718E-04 1.2214149608 0.1297728371 8.3067
========== ================= =========== =============== =============== =================
n_d = 4119
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.206512 GB ] [ VIRT MEM : 9.038074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.061872 s ] [ CPU TIME: 2977.781027 s ] <<<<< ..
* Number of generators 4119
.. >>>>> [ RES MEM : 3.206512 GB ] [ VIRT MEM : 9.038074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.062166 s ] [ CPU TIME: 2977.800367 s ] <<<<< ..
* Number of selectors 4119
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3601819649996860
Summary at N_det = 4119
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78861828
# PT2 -0.36993101 0.00007151
# rPT2 -0.32743104 0.00006330
#
# E+PT2 -154.15854929 0.00007151
# E+rPT2 -154.11604932 0.00006330
# ============ =============================
N_det = 4119
N_states = 1
N_sop = 1021
* State 1
< S^2 > = 2.394627480055890E-011
E = -153.788618278056
Variance = 1.22129952442132
PT norm = 0.360275245616747
PT2 = -0.369931014519533
rPT2 = -0.327431037945788
E+PT2 = -154.158549292576 +/- 7.151066096375301E-005
E+rPT2 = -154.116049316002 +/- 6.329507130934174E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.072586181244
Vee = 149.238613882992
Vecp = 0.000000000000000E+000
T = 153.595534413151
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3659 -154.17115041
-0.3953 -154.17169571
-0.4161 -154.17395991
-0.4333 -154.17612686
-0.4456 -154.17860835
-0.4543 -154.18033524
-0.4614 -154.18083598
=========== ===================
* Number of unique alpha determinants 1940
* Number of unique beta determinants 1940
.. >>>>> [ RES MEM : 3.205841 GB ] [ VIRT MEM : 9.036964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.148386 s ] [ CPU TIME: 2983.531327 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 8240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1678355410695076E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7886257268 0.000005 0.229E-01
2 -153.8422844366 0.000004 0.106E-02
3 -153.8427713218 0.000002 0.800E-04
4 -153.8428380902 0.000000 0.292E-05
5 -153.8428414967 0.000000 0.956E-07
6 -153.8428416289 0.000000 0.344E-08
7 -153.8428416338 0.000000 0.148E-09
8 -153.8428416340 0.000000 0.434E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.203953 GB ] [ VIRT MEM : 9.032509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.293625 s ] [ CPU TIME: 2993.947297 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.294310 s ] [ CPU TIME: 2993.997189 s ] <<<<< ..
* Energy of state 1 -153.8428416339793
* S^2 of state 1 0.2680832734206401E-11
* Saved determinants 8240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.556877 s ] [ CPU TIME: 3006.012286 s ] <<<<< ..
* Number of generators 8231
.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.557176 s ] [ CPU TIME: 3006.034545 s ] <<<<< ..
* Number of selectors 8231
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8428416339793
.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.565772 s ] [ CPU TIME: 3006.649857 s ] <<<<< ..
* Number of generators 8231
.. >>>>> [ RES MEM : 3.201847 GB ] [ VIRT MEM : 9.028820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.566064 s ] [ CPU TIME: 3006.671503 s ] <<<<< ..
* Number of selectors 8231
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 8231
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9807094696909190E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1524721042 0.131E-02 1.0866007004 0.1017084468 16.1714
34 -154.1521115838 0.134E-03 1.0850317455 0.1016378022 17.8174
40 -154.1521611475 0.127E-03 1.0854021148 0.1016423116 19.1016
========== ================= =========== =============== =============== =================
n_d = 8240
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.268379 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.998205 s ] [ CPU TIME: 4376.045963 s ] <<<<< ..
* Number of generators 8231
.. >>>>> [ RES MEM : 3.268379 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.998569 s ] [ CPU TIME: 4376.072831 s ] <<<<< ..
* Number of selectors 8231
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4593403039030453
Summary at N_det = 8240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.84284163
# PT2 -0.30931951 0.00012710
# rPT2 -0.28078035 0.00011537
#
# E+PT2 -154.15216115 0.00012710
# E+rPT2 -154.12362198 0.00011537
# ============ =============================
N_det = 8240
N_states = 1
N_sop = 1911
* State 1
< S^2 > = 2.680832734206401E-012
E = -153.842841633979
Variance = 1.08540211475730
PT norm = 0.318813913671630
PT2 = -0.309319513557620
rPT2 = -0.280780349769097
E+PT2 = -154.152161147537 +/- 1.271012579637047E-004
E+rPT2 = -154.123621983748 +/- 1.153743430431632E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.041462813584
Vee = 149.131787626648
Vecp = 0.000000000000000E+000
T = 153.617013945912
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3274 -154.16920022
-0.3659 -154.16996695
-0.3953 -154.17054002
-0.4161 -154.17191203
-0.4333 -154.17338542
-0.4456 -154.17509847
-0.4543 -154.17641323
=========== ===================
* Number of unique alpha determinants 3368
* Number of unique beta determinants 3368
.. >>>>> [ RES MEM : 3.269421 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.099258 s ] [ CPU TIME: 4383.123274 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 16482
* Number of threads for diagonalization 72
* Memory(Gb) 0.3193265572190285E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8428609940 0.000011 0.237E-01
2 -153.9032552367 0.000003 0.108E-02
3 -153.9038185572 0.000001 0.772E-04
4 -153.9038922070 0.000000 0.294E-05
5 -153.9038959182 0.000000 0.970E-07
6 -153.9038960760 0.000000 0.257E-08
7 -153.9038960804 0.000000 0.689E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.284740 GB ] [ VIRT MEM : 9.110439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.538151 s ] [ CPU TIME: 4414.170595 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.278938 GB ] [ VIRT MEM : 9.099159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.540433 s ] [ CPU TIME: 4414.332695 s ] <<<<< ..
* Energy of state 1 -153.9038960803735
* S^2 of state 1 0.1339412987403557E-10
* Saved determinants 16482
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.278938 GB ] [ VIRT MEM : 9.099159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.920847 s ] [ CPU TIME: 4430.640753 s ] <<<<< ..
* Number of generators 16468
.. >>>>> [ RES MEM : 3.278938 GB ] [ VIRT MEM : 9.099159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.921171 s ] [ CPU TIME: 4430.664651 s ] <<<<< ..
* Number of selectors 16468
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9038960803735
.. >>>>> [ RES MEM : 3.279324 GB ] [ VIRT MEM : 9.095253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.931475 s ] [ CPU TIME: 4431.393376 s ] <<<<< ..
* Number of generators 16468
.. >>>>> [ RES MEM : 3.279324 GB ] [ VIRT MEM : 9.095253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.931813 s ] [ CPU TIME: 4431.417547 s ] <<<<< ..
* Number of selectors 16468
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 16867
* Number of fragmented tasks 399
* Number of threads for PT2 72
* Memory (Gb) 0.1873723058402538
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1505732030 0.151E-02 0.9334047231 0.0748907890 16.0743
22 -154.1498775395 0.274E-03 0.9288846971 0.0747949772 17.7664
25 -154.1498690862 0.249E-03 0.9288139102 0.0747983952 18.9787
========== ================= =========== =============== =============== =================
n_d = 16482
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.438145 GB ] [ VIRT MEM : 9.230904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.898555 s ] [ CPU TIME: 5847.468231 s ] <<<<< ..
* Number of generators 16468
.. >>>>> [ RES MEM : 3.438145 GB ] [ VIRT MEM : 9.230904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.898889 s ] [ CPU TIME: 5847.492531 s ] <<<<< ..
* Number of selectors 16468
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5668671294820696
Summary at N_det = 16482
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.90389608
# PT2 -0.24604759 0.00025108
# rPT2 -0.22892141 0.00023361
#
# E+PT2 -154.14994367 0.00025108
# E+rPT2 -154.13281749 0.00023361
# ============ =============================
N_det = 16482
N_states = 1
N_sop = 3613
* State 1
< S^2 > = 1.339412987403557E-011
E = -153.903896080374
Variance = 0.929223876607668
PT norm = 0.273518723053732
PT2 = -0.246047589527171
rPT2 = -0.228921408515788
E+PT2 = -154.149943669901 +/- 2.510849392084532E-004
E+rPT2 = -154.132817488889 +/- 2.336081326834242E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.088837362184
Vee = 149.065584860642
Vecp = 0.000000000000000E+000
T = 153.669536814124
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2808 -154.17340929
-0.3274 -154.17169818
-0.3659 -154.17136170
-0.3953 -154.17138487
-0.4161 -154.17203235
-0.4333 -154.17287612
-0.4456 -154.17394732
=========== ===================
* Number of unique alpha determinants 5979
* Number of unique beta determinants 5979
.. >>>>> [ RES MEM : 3.440392 GB ] [ VIRT MEM : 9.230904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.125841 s ] [ CPU TIME: 5863.495923 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 32965
* Number of threads for diagonalization 72
* Memory(Gb) 0.6150576472282410E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9039016076 0.000003 0.225E-01
2 -153.9683190388 0.000003 0.110E-02
3 -153.9689632691 0.000000 0.763E-04
4 -153.9690473920 0.000000 0.208E-05
5 -153.9690509368 0.000000 0.107E-06
6 -153.9690510972 0.000000 0.380E-08
7 -153.9690511038 0.000000 0.122E-09
8 -153.9690511040 0.000000 0.539E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.469936 GB ] [ VIRT MEM : 9.271809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.261195 s ] [ CPU TIME: 5944.758476 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.456860 GB ] [ VIRT MEM : 9.249294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.263216 s ] [ CPU TIME: 5944.904184 s ] <<<<< ..
* Energy of state 1 -153.9690511039916
* S^2 of state 1 0.1150161520159056E-11
* Saved determinants 32965
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.446323 GB ] [ VIRT MEM : 9.238216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.870410 s ] [ CPU TIME: 5970.021996 s ] <<<<< ..
* Number of generators 32946
.. >>>>> [ RES MEM : 3.446323 GB ] [ VIRT MEM : 9.238216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.870802 s ] [ CPU TIME: 5970.050200 s ] <<<<< ..
* Number of selectors 32946
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.9690511039916
.. >>>>> [ RES MEM : 3.448963 GB ] [ VIRT MEM : 9.238251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.886394 s ] [ CPU TIME: 5971.153919 s ] <<<<< ..
* Number of generators 32946
.. >>>>> [ RES MEM : 3.448963 GB ] [ VIRT MEM : 9.238251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.886766 s ] [ CPU TIME: 5971.180569 s ] <<<<< ..
* Number of selectors 32946
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 42082
* Number of fragmented tasks 7986
* Number of threads for PT2 72
* Memory (Gb) 0.3659636133164167
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1518003011 0.174E-02 0.7569212322 0.0506648714 16.7774
10 -154.1524388827 0.575E-03 0.7586556779 0.0509634440 18.1752
15 -154.1524047901 0.384E-03 0.7576525731 0.0509723143 19.5785
18 -154.1525752864 0.343E-03 0.7581533964 0.0510331430 24.2220
20 -154.1524349726 0.305E-03 0.7576533967 0.0509842983 25.8461
========== ================= =========== =============== =============== =================
n_d = 32965
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.707638 GB ] [ VIRT MEM : 9.459988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.671197 s ] [ CPU TIME: 7876.353278 s ] <<<<< ..
* Number of generators 32946
.. >>>>> [ RES MEM : 3.707638 GB ] [ VIRT MEM : 9.459988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.671547 s ] [ CPU TIME: 7876.379189 s ] <<<<< ..
* Number of selectors 32946
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6763805701820501
Summary at N_det = 32965
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.96905110
# PT2 -0.18341876 0.00026882
# rPT2 -0.17452138 0.00025578
#
# E+PT2 -154.15246987 0.00026882
# E+rPT2 -154.14357248 0.00025578
# ============ =============================
N_det = 32965
N_states = 1
N_sop = 6940
* State 1
< S^2 > = 1.150161520159056E-012
E = -153.969051103992
Variance = 0.757967283369569
PT norm = 0.225791114351042
PT2 = -0.183418761661304
rPT2 = -0.174521377818032
E+PT2 = -154.152469865653 +/- 2.688224983844004E-004
E+rPT2 = -154.143572481810 +/- 2.557823004669704E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.184038849691
Vee = 149.020992705393
Vecp = 0.000000000000000E+000
T = 153.744175433262
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2289 -154.17807570
-0.2808 -154.17617761
-0.3274 -154.17453612
-0.3659 -154.17375617
-0.3953 -154.17340131
-0.4161 -154.17356239
-0.4333 -154.17394601
=========== ===================
* Number of unique alpha determinants 11095
* Number of unique beta determinants 11095
.. >>>>> [ RES MEM : 3.711952 GB ] [ VIRT MEM : 9.459988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.199034 s ] [ CPU TIME: 7914.076900 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 65932
* Number of threads for diagonalization 72
* Memory(Gb) 0.1203401684761047
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9690526711 0.000001 0.187E-01
2 -154.0268158817 0.000002 0.807E-03
3 -154.0273632817 0.000000 0.619E-04
4 -154.0274340122 0.000000 0.134E-05
5 -154.0274365521 0.000000 0.677E-07
6 -154.0274366659 0.000000 0.339E-08
7 -154.0274366716 0.000000 0.129E-09
8 -154.0274366719 0.000000 0.508E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.767933 GB ] [ VIRT MEM : 9.542564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.989595 s ] [ CPU TIME: 8186.303895 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.741631 GB ] [ VIRT MEM : 9.497635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.993490 s ] [ CPU TIME: 8186.584353 s ] <<<<< ..
* Energy of state 1 -154.0274366718600
* S^2 of state 1 0.3120708697363047E-12
* Saved determinants 65932
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.717510 GB ] [ VIRT MEM : 9.467846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.005283 s ] [ CPU TIME: 8225.913653 s ] <<<<< ..
* Number of generators 65863
.. >>>>> [ RES MEM : 3.717510 GB ] [ VIRT MEM : 9.467846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.005756 s ] [ CPU TIME: 8225.947651 s ] <<<<< ..
* Number of selectors 65863
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -154.0274366718600
.. >>>>> [ RES MEM : 3.725319 GB ] [ VIRT MEM : 9.475719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.032017 s ] [ CPU TIME: 8227.806929 s ] <<<<< ..
* Number of generators 65863
.. >>>>> [ RES MEM : 3.725319 GB ] [ VIRT MEM : 9.475719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.032442 s ] [ CPU TIME: 8227.837677 s ] <<<<< ..
* Number of selectors 65863
* Number of comb teeth 100
* pt2_n_tasks_max 7
* Number of tasks 82870
* Number of fragmented tasks 12967
* Number of threads for PT2 72
* Memory (Gb) 0.7231191993132233
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1561372267 0.835E-03 0.5867167014 0.0322094086 21.5904
8 -154.1565448197 0.519E-03 0.5920542030 0.0321796798 23.4195
11 -154.1565107087 0.378E-03 0.5918209092 0.0321806506 26.8154
14 -154.1566118081 0.361E-03 0.5918091321 0.0322192415 28.6375
17 -154.1568021882 0.321E-03 0.5925301601 0.0322760460 30.1681
18 -154.1568400873 0.305E-03 0.5923855646 0.0322924938 35.0796
20 -154.1568736110 0.314E-03 0.5925504062 0.0322958974 36.5757
24 -154.1567597180 0.283E-03 0.5920009766 0.0322675742 38.1124
25 -154.1568041140 0.275E-03 0.5920249510 0.0322814278 39.2809
27 -154.1567018406 0.264E-03 0.5913092555 0.0322667471 41.7123
28 -154.1566918758 0.260E-03 0.5914619661 0.0322580673 42.7555
29 -154.1566330122 0.258E-03 0.5908893846 0.0322547462 46.0678
32 -154.1565895157 0.238E-03 0.5905913386 0.0322496346 48.1433
34 -154.1567432976 0.243E-03 0.5915534510 0.0322738508 51.1600
========== ================= =========== =============== =============== =================
n_d = 65932
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.436878 GB ] [ VIRT MEM : 10.113060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.459095 s ] [ CPU TIME: 11890.968105 s ] <<<<< ..
* Number of generators 65863
.. >>>>> [ RES MEM : 4.436878 GB ] [ VIRT MEM : 10.113060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.459491 s ] [ CPU TIME: 11890.997155 s ] <<<<< ..
* Number of selectors 65863
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7715862297185623
Summary at N_det = 65932
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.02743667
# PT2 -0.12930663 0.00024296
# rPT2 -0.12526388 0.00023537
#
# E+PT2 -154.15674330 0.00024296
# E+rPT2 -154.15270055 0.00023537
# ============ =============================
N_det = 65932
N_states = 1
N_sop = 13488
* State 1
< S^2 > = 3.120708697363047E-013
E = -154.027436671860
Variance = 0.591553451020775
PT norm = 0.179649243825551
PT2 = -0.129306625765000
rPT2 = -0.125263878053193
E+PT2 = -154.156743297625 +/- 2.429629652892700E-004
E+rPT2 = -154.152700549913 +/- 2.353667731671274E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.287634456736
Vee = 148.997790132065
Vecp = 0.000000000000000E+000
T = 153.812588045766
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1745 -154.17591361
-0.2289 -154.17685278
-0.2808 -154.17625017
-0.3274 -154.17531026
-0.3659 -154.17471747
-0.3953 -154.17438017
-0.4161 -154.17439580
=========== ===================
* Number of unique beta determinants 21466
* Number of unique alpha determinants 21466
.. >>>>> [ RES MEM : 4.434673 GB ] [ VIRT MEM : 10.102928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176.287834 s ] [ CPU TIME: 12022.034225 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 131865
* Number of threads for diagonalization 72
* Memory(Gb) 0.2384182773530483
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0274388351 0.000001 0.122E-01
2 -154.0674668101 0.000001 0.384E-03
3 -154.0678367753 0.000000 0.540E-04
4 -154.0678818335 0.000000 0.148E-05
5 -154.0678841432 0.000000 0.890E-07
6 -154.0678842781 0.000000 0.330E-08
7 -154.0678842848 0.000000 0.153E-09
8 -154.0678842851 0.000000 0.560E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.546638 GB ] [ VIRT MEM : 10.266609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.437989 s ] [ CPU TIME: 13035.839167 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.434685 GB ] [ VIRT MEM : 10.118649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.462903 s ] [ CPU TIME: 13037.629428 s ] <<<<< ..
* Energy of state 1 -154.0678842851019
* S^2 of state 1 0.5320886360142379E-12
* Saved determinants 131865
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.438278 GB ] [ VIRT MEM : 10.118649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.505868 s ] [ CPU TIME: 13103.686847 s ] <<<<< ..
* Number of generators 131691
.. >>>>> [ RES MEM : 4.438278 GB ] [ VIRT MEM : 10.118649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.506447 s ] [ CPU TIME: 13103.729873 s ] <<<<< ..
* Number of selectors 131691
* Number of comb teeth 100
* pt2_n_tasks_max 14
* PT2 Energy denominator -154.0678842851019
.. >>>>> [ RES MEM : 4.444931 GB ] [ VIRT MEM : 10.125351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.555550 s ] [ CPU TIME: 13107.254785 s ] <<<<< ..
* Number of generators 131691
.. >>>>> [ RES MEM : 4.444931 GB ] [ VIRT MEM : 10.125351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.556146 s ] [ CPU TIME: 13107.298224 s ] <<<<< ..
* Number of selectors 131691
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 179290
* Number of fragmented tasks 18272
* Number of threads for PT2 72
* Memory (Gb) 1.437456181533635
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1615451829 0.141E-02 0.4770760108 0.0206097459 21.6326
4 -154.1619121528 0.103E-02 0.4796612852 0.0206324200 23.6201
5 -154.1614598576 0.971E-03 0.4781048269 0.0205148105 26.3425
6 -154.1617246811 0.830E-03 0.4791439420 0.0205965836 27.8551
7 -154.1619966495 0.751E-03 0.4806455414 0.0206392496 36.3306
10 -154.1615618428 0.488E-03 0.4794532332 0.0205148434 39.0311
12 -154.1616183162 0.409E-03 0.4786436692 0.0205489131 43.4351
13 -154.1615105603 0.391E-03 0.4776627093 0.0205344133 44.4481
14 -154.1614533513 0.366E-03 0.4768800040 0.0205357662 47.6741
17 -154.1613401247 0.310E-03 0.4758386713 0.0205301750 50.1281
18 -154.1613175708 0.292E-03 0.4759143802 0.0205228480 52.9401
19 -154.1613958079 0.302E-03 0.4760981953 0.0205484439 60.2703
23 -154.1611912684 0.314E-03 0.4743382355 0.0205281373 63.8901
25 -154.1612645649 0.302E-03 0.4753163104 0.0205234966 66.4851
27 -154.1612757722 0.288E-03 0.4748403635 0.0205443800 71.5111
28 -154.1613355191 0.284E-03 0.4753552649 0.0205510823 73.8223
30 -154.1612415964 0.253E-03 0.4744635477 0.0205463377 77.7367
32 -154.1613143729 0.258E-03 0.4745976478 0.0205679150 84.8661
35 -154.1614235295 0.236E-03 0.4753245953 0.0205855898 89.6816
38 -154.1614819453 0.208E-03 0.4752599993 0.0206067623 90.8161
40 -154.1615204940 0.205E-03 0.4754864984 0.0206144016 93.2281
41 -154.1615057133 0.201E-03 0.4754179471 0.0206097756 96.6652
42 -154.1614919087 0.196E-03 0.4754492409 0.0206038538 98.2511
43 -154.1614742253 0.193E-03 0.4752630184 0.0206048460 100.0621
45 -154.1614837414 0.187E-03 0.4753490062 0.0206069135 102.7904
47 -154.1614977408 0.200E-03 0.4752531135 0.0206167919 106.0501
49 -154.1614424536 0.196E-03 0.4747705818 0.0206111456 108.5358
50 -154.1614612794 0.193E-03 0.4749241101 0.0206145648 110.2882
52 -154.1614445384 0.195E-03 0.4748736228 0.0206098502 113.7079
========== ================= =========== =============== =============== =================
n_d = 131865
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.075268 GB ] [ VIRT MEM : 10.568100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.787373 s ] [ CPU TIME: 21321.794920 s ] <<<<< ..
* Number of generators 131691
.. >>>>> [ RES MEM : 5.075268 GB ] [ VIRT MEM : 10.568100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.787996 s ] [ CPU TIME: 21321.840293 s ] <<<<< ..
* Number of selectors 131691
* Number of comb teeth 100
* pt2_n_tasks_max 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8349052096433183
Summary at N_det = 131865
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.06788429
# PT2 -0.09356025 0.00019529
# rPT2 -0.09167093 0.00019135
#
# E+PT2 -154.16144454 0.00019529
# E+rPT2 -154.15955521 0.00019135
# ============ =============================
N_det = 131865
N_states = 1
N_sop = 26494
* State 1
< S^2 > = 5.320886360142379E-013
E = -154.067884285102
Variance = 0.474873622844390
PT norm = 0.143561311654854
PT2 = -9.356025327890022E-002
rPT2 = -9.167092916082835E-002
E+PT2 = -154.161444538381 +/- 1.952931459124274E-004
E+rPT2 = -154.159555214263 +/- 1.913494621606681E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.327948378391
Vee = 148.969018151452
Vecp = 0.000000000000000E+000
T = 153.841226334793
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1253 -154.17826073
-0.1745 -154.17704135
-0.2289 -154.17719746
-0.2808 -154.17673660
-0.3274 -154.17603528
-0.3659 -154.17553959
-0.3953 -154.17522597
=========== ===================
* Number of unique beta determinants 44205
* Number of unique alpha determinants 44205
.. >>>>> [ RES MEM : 5.128677 GB ] [ VIRT MEM : 10.622841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.007938 s ] [ CPU TIME: 21695.333923 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 263778
* Number of threads for diagonalization 72
* Memory(Gb) 0.4805362746119499
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0678843482 0.000000 0.492E-02
2 -154.0842575172 0.000001 0.285E-03
3 -154.0846071113 0.000000 0.391E-04
4 -154.0846904526 0.000000 0.875E-05
5 -154.0847035131 0.000000 0.181E-05
6 -154.0847051085 0.000000 0.378E-07
7 -154.0847051837 0.000000 0.159E-08
8 -154.0847051871 0.000000 0.110E-09
9 -154.0847051873 0.000000 0.703E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.427719 GB ] [ VIRT MEM : 10.951893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.169733 s ] [ CPU TIME: 24847.137746 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.310005 GB ] [ VIRT MEM : 10.774639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357.223906 s ] [ CPU TIME: 24851.030314 s ] <<<<< ..
* Energy of state 1 -154.0847051872687
* S^2 of state 1 0.4034634250812206E-12
* Saved determinants 263778
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.196808 GB ] [ VIRT MEM : 10.656471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.894577 s ] [ CPU TIME: 24938.752446 s ] <<<<< ..
* Number of generators 262463
.. >>>>> [ RES MEM : 5.196808 GB ] [ VIRT MEM : 10.656471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.895483 s ] [ CPU TIME: 24938.817751 s ] <<<<< ..
* Number of selectors 262463
* Number of comb teeth 100
* pt2_n_tasks_max 27
* PT2 Energy denominator -154.0847051872687
.. >>>>> [ RES MEM : 5.225758 GB ] [ VIRT MEM : 10.688705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.999443 s ] [ CPU TIME: 24946.283656 s ] <<<<< ..
* Number of generators 262463
.. >>>>> [ RES MEM : 5.225758 GB ] [ VIRT MEM : 10.688705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.000327 s ] [ CPU TIME: 24946.347739 s ] <<<<< ..
* Number of selectors 262463
* Number of comb teeth 100
* pt2_n_tasks_max 27
* Number of tasks 371317
* Number of fragmented tasks 21235
* Number of threads for PT2 72
* Memory (Gb) 2.866577185727656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1650307739 0.178E-02 0.4317386096 0.0163275123 39.3558
4 -154.1653252622 0.124E-02 0.4341919090 0.0163350365 43.9045
5 -154.1647222013 0.116E-02 0.4298766275 0.0162355606 46.6902
6 -154.1645136386 0.963E-03 0.4281696565 0.0162178204 52.2928
7 -154.1644070561 0.814E-03 0.4286322611 0.0161579060 61.1888
8 -154.1644439001 0.664E-03 0.4286308464 0.0161833840 65.1638
9 -154.1647015492 0.641E-03 0.4294309340 0.0162469874 71.4357
10 -154.1652453418 0.800E-03 0.4328710986 0.0163372975 72.6452
12 -154.1650198395 0.707E-03 0.4325453699 0.0162664286 78.4582
13 -154.1648909462 0.662E-03 0.4323426538 0.0162226362 79.5309
14 -154.1650537804 0.634E-03 0.4326959931 0.0162765825 84.1518
15 -154.1651763307 0.603E-03 0.4340770797 0.0162765429 88.1518
16 -154.1652950642 0.576E-03 0.4342800611 0.0163097301 90.1408
17 -154.1652308967 0.521E-03 0.4337709442 0.0163044320 92.1555
18 -154.1651660022 0.495E-03 0.4335771182 0.0162827114 97.4138
19 -154.1650946085 0.473E-03 0.4331402474 0.0162747137 101.7429
20 -154.1651877474 0.448E-03 0.4335604143 0.0162942854 106.5828
23 -154.1651346881 0.434E-03 0.4327260899 0.0163052524 112.1158
24 -154.1650553404 0.423E-03 0.4326583294 0.0162769441 118.3958
27 -154.1651075681 0.420E-03 0.4330651495 0.0162805809 124.2368
28 -154.1651872719 0.413E-03 0.4335230084 0.0162969984 129.5662
30 -154.1651294152 0.400E-03 0.4336450157 0.0162669042 133.2676
31 -154.1650458921 0.395E-03 0.4330192924 0.0162526158 137.5378
32 -154.1650760548 0.384E-03 0.4330902716 0.0162603051 140.7148
33 -154.1650795127 0.372E-03 0.4330030139 0.0162638389 144.6378
34 -154.1650428070 0.377E-03 0.4330122089 0.0162476180 149.7948
36 -154.1650557634 0.358E-03 0.4328407463 0.0162574067 152.8334
38 -154.1650005763 0.342E-03 0.4325591214 0.0162489189 157.9488
39 -154.1650012913 0.333E-03 0.4326360018 0.0162475605 160.2279
41 -154.1649519883 0.324E-03 0.4322372961 0.0162465528 164.0612
42 -154.1649026487 0.320E-03 0.4319609887 0.0162362985 170.3848
43 -154.1647685607 0.340E-03 0.4308694039 0.0162223352 172.3852
45 -154.1647546962 0.324E-03 0.4308686679 0.0162185301 177.5949
47 -154.1647570897 0.311E-03 0.4312845483 0.0162054294 179.1179
48 -154.1647781194 0.305E-03 0.4313086760 0.0162123720 185.4980
50 -154.1648799802 0.302E-03 0.4320689586 0.0162291796 187.5532
52 -154.1648564722 0.296E-03 0.4319009340 0.0162268550 193.0947
53 -154.1649311293 0.300E-03 0.4323393619 0.0162406468 196.9168
54 -154.1649182108 0.295E-03 0.4321414966 0.0162411227 198.3078
56 -154.1650222297 0.275E-03 0.4327290457 0.0162642423 200.5085
58 -154.1649450171 0.273E-03 0.4322615276 0.0162510378 201.8538
62 -154.1649386350 0.260E-03 0.4318989179 0.0162611281 207.7890
63 -154.1649622095 0.257E-03 0.4319911444 0.0162654720 213.5148
65 -154.1648409076 0.265E-03 0.4312254367 0.0162446842 217.8288
71 -154.1648966388 0.247E-03 0.4316093031 0.0162519008 221.0558
73 -154.1648838731 0.247E-03 0.4315811861 0.0162480482 222.6728
74 -154.1649258092 0.247E-03 0.4318974478 0.0162529278 224.2108
75 -154.1648607373 0.243E-03 0.4317414047 0.0162345256 230.6711
76 -154.1648971754 0.242E-03 0.4319149275 0.0162442586 235.7398
77 -154.1648783705 0.240E-03 0.4317004254 0.0162435728 239.4750
78 -154.1648760772 0.237E-03 0.4316976980 0.0162424845 242.1661
81 -154.1648753597 0.234E-03 0.4315960779 0.0162469130 245.9728
85 -154.1648254169 0.223E-03 0.4311149608 0.0162447697 247.5318
86 -154.1648034793 0.221E-03 0.4309663362 0.0162429243 255.7715
89 -154.1648202555 0.215E-03 0.4309193462 0.0162503344 261.5449
91 -154.1648186860 0.210E-03 0.4309401033 0.0162495825 265.1428
92 -154.1647985992 0.209E-03 0.4308580145 0.0162445747 268.9718
97 -154.1648446877 0.189E-03 0.4311490404 0.0162520359 271.4039
98 -154.1648751944 0.190E-03 0.4313708565 0.0162559001 272.8441
100 -154.1648884277 0.186E-03 0.4314808646 0.0162579597 277.9718
103 -154.1648528225 0.182E-03 0.4312646793 0.0162517675 281.8378
104 -154.1648468650 0.181E-03 0.4311955826 0.0162518981 287.1246
109 -154.1648705619 0.163E-03 0.4313367786 0.0162546589 288.7209
112 -154.1648879838 0.160E-03 0.4314016183 0.0162593558 293.8278
113 -154.1648951666 0.159E-03 0.4314576695 0.0162600256 294.9348
114 -154.1649039010 0.158E-03 0.4315544412 0.0162605038 302.8973
118 -154.1648883170 0.156E-03 0.4314533092 0.0162587495 304.8659
119 -154.1649113671 0.156E-03 0.4315584066 0.0162636638 308.3727
120 -154.1649350856 0.157E-03 0.4317714218 0.0162653043 311.7739
========== ================= =========== =============== =============== =================
n_d = 263778
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.931335 GB ] [ VIRT MEM : 11.053169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675.436599 s ] [ CPU TIME: 47411.533349 s ] <<<<< ..
* Number of generators 262463
.. >>>>> [ RES MEM : 5.931335 GB ] [ VIRT MEM : 11.053169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675.437503 s ] [ CPU TIME: 47411.597859 s ] <<<<< ..
* Number of selectors 262463
* Number of comb teeth 100
* pt2_n_tasks_max 27
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8589065846411873
Summary at N_det = 263778
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08470519
# PT2 -0.08020056 0.00015033
# rPT2 -0.07891780 0.00014793
#
# E+PT2 -154.16490575 0.00015033
# E+rPT2 -154.16362299 0.00014793
# ============ =============================
N_det = 263778
N_states = 1
N_sop = 49389
* State 1
< S^2 > = 4.034634250812206E-013
E = -154.084705187269
Variance = 0.431733845807975
PT norm = 0.127492512181246
PT2 = -8.020056167423030E-002
rPT2 = -7.891780479084028E-002
E+PT2 = -154.164905748943 +/- 1.503344305656703E-004
E+rPT2 = -154.163622992060 +/- 1.479299271358571E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.333544723940
Vee = 148.947716966889
Vecp = 0.000000000000000E+000
T = 153.851302962738
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0917 -154.18879487
-0.1253 -154.18123280
-0.1745 -154.17894682
-0.2289 -154.17848618
-0.2808 -154.17787259
-0.3274 -154.17716882
-0.3659 -154.17666318
=========== ===================
* Number of unique beta determinants 85155
* Number of unique alpha determinants 85155
.. >>>>> [ RES MEM : 6.028423 GB ] [ VIRT MEM : 11.146023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.824322 s ] [ CPU TIME: 48156.047996 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 527560
* Number of threads for diagonalization 72
* Memory(Gb) 0.9513375014066696
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0847052044 0.000000 0.135E-02
2 -154.0894344595 0.000000 0.174E-03
3 -154.0896152332 0.000000 0.449E-04
4 -154.0896960012 0.000000 0.145E-04
5 -154.0897164026 0.000000 0.122E-05
6 -154.0897182002 0.000000 0.876E-07
7 -154.0897183802 0.000000 0.563E-08
8 -154.0897183921 0.000000 0.678E-09
9 -154.0897183933 0.000000 0.577E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.478344 GB ] [ VIRT MEM : 11.717243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 772.944008 s ] [ CPU TIME: 54306.226001 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.006798 GB ] [ VIRT MEM : 11.127388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 773.002073 s ] [ CPU TIME: 54310.396738 s ] <<<<< ..
* Energy of state 1 -154.0897183932865
* S^2 of state 1 0.1662810446867313E-11
* Saved determinants 527560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.009586 GB ] [ VIRT MEM : 11.127388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 779.729187 s ] [ CPU TIME: 54429.406499 s ] <<<<< ..
* Number of generators 520110
.. >>>>> [ RES MEM : 6.009586 GB ] [ VIRT MEM : 11.127388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 779.730653 s ] [ CPU TIME: 54429.512494 s ] <<<<< ..
* Number of selectors 520110
* Number of comb teeth 100
* pt2_n_tasks_max 53
* PT2 Energy denominator -154.0897183932865
.. >>>>> [ RES MEM : 6.083900 GB ] [ VIRT MEM : 11.201473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 779.983982 s ] [ CPU TIME: 54447.698423 s ] <<<<< ..
* Number of generators 520110
.. >>>>> [ RES MEM : 6.083900 GB ] [ VIRT MEM : 11.201473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 779.985429 s ] [ CPU TIME: 54447.803046 s ] <<<<< ..
* Number of selectors 520110
* Number of comb teeth 100
* pt2_n_tasks_max 53
* Number of tasks 703440
* Number of fragmented tasks 22183
* Number of threads for PT2 72
* Memory (Gb) 5.724238305166364
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1660863491 0.797E-03 0.4180409264 0.0150453114 69.9757
4 -154.1662937781 0.581E-03 0.4195112367 0.0150912480 75.5717
5 -154.1659272088 0.584E-03 0.4165091903 0.0150627751 98.2097
7 -154.1663054497 0.471E-03 0.4186093373 0.0151597086 100.0598
8 -154.1662837400 0.494E-03 0.4185484613 0.0151566188 104.4627
9 -154.1661353913 0.460E-03 0.4178726409 0.0151190490 113.7171
11 -154.1661305530 0.370E-03 0.4175537811 0.0151402661 120.2571
12 -154.1661102908 0.412E-03 0.4169269487 0.0151511936 140.6647
15 -154.1666904491 0.632E-03 0.4203114633 0.0152627905 153.6129
18 -154.1670221710 0.584E-03 0.4227215348 0.0153000482 159.0683
20 -154.1671515619 0.532E-03 0.4232913394 0.0153255128 162.3669
21 -154.1672598483 0.518E-03 0.4240243915 0.0153430601 166.8607
22 -154.1671665143 0.502E-03 0.4242802657 0.0153013378 175.7527
24 -154.1671255990 0.492E-03 0.4242948005 0.0152856326 185.4229
25 -154.1671211917 0.472E-03 0.4246538333 0.0152743453 191.1537
26 -154.1670377598 0.461E-03 0.4243701274 0.0152541167 196.2738
27 -154.1670436501 0.444E-03 0.4245952713 0.0152500943 199.4218
28 -154.1670821429 0.429E-03 0.4248967480 0.0152547637 206.1777
29 -154.1671637951 0.422E-03 0.4254643338 0.0152660882 213.8221
30 -154.1672882844 0.396E-03 0.4263090858 0.0152868214 220.9338
31 -154.1672527513 0.384E-03 0.4262701784 0.0152763425 227.4470
32 -154.1672209108 0.373E-03 0.4257907607 0.0152800595 235.3717
35 -154.1670234870 0.376E-03 0.4249613690 0.0152331590 242.2470
38 -154.1670999306 0.346E-03 0.4254603884 0.0152463405 246.3661
39 -154.1670394665 0.343E-03 0.4250035238 0.0152396054 252.7168
40 -154.1670262373 0.334E-03 0.4248377151 0.0152390167 267.7458
41 -154.1670153262 0.326E-03 0.4246598218 0.0152404515 269.1827
43 -154.1669942594 0.312E-03 0.4242232236 0.0152447259 280.4337
47 -154.1668762744 0.290E-03 0.4231955140 0.0152388017 286.1888
49 -154.1668464221 0.292E-03 0.4230904079 0.0152313888 308.6687
55 -154.1669004104 0.280E-03 0.4237997262 0.0152281025 314.1357
58 -154.1669416856 0.271E-03 0.4239788713 0.0152376429 326.0727
62 -154.1669008662 0.254E-03 0.4236664380 0.0152325033 331.3098
63 -154.1669027104 0.250E-03 0.4236215234 0.0152342705 337.3217
69 -154.1668336515 0.231E-03 0.4227903003 0.0152357459 351.0837
73 -154.1667913735 0.225E-03 0.4225385462 0.0152257708 358.6467
74 -154.1667663748 0.223E-03 0.4224279215 0.0152200157 364.0157
76 -154.1668356002 0.218E-03 0.4229911295 0.0152266043 367.3844
77 -154.1668752006 0.219E-03 0.4233511403 0.0152308251 374.7737
78 -154.1668576982 0.217E-03 0.4231833569 0.0152292536 380.3487
80 -154.1668232158 0.214E-03 0.4232147988 0.0152162229 388.2168
85 -154.1668284614 0.204E-03 0.4233745578 0.0152105997 393.7649
86 -154.1668750644 0.211E-03 0.4235403983 0.0152231755 395.6189
89 -154.1668541921 0.205E-03 0.4232530900 0.0152232930 403.8629
91 -154.1668118733 0.203E-03 0.4231191226 0.0152110059 415.1129
93 -154.1668241861 0.200E-03 0.4231290018 0.0152157588 428.6308
100 -154.1668871646 0.194E-03 0.4238097009 0.0152196824 435.0634
103 -154.1668466386 0.191E-03 0.4235331938 0.0152130207 439.3597
104 -154.1668244032 0.191E-03 0.4234754665 0.0152072110 442.6858
105 -154.1668074885 0.190E-03 0.4234089375 0.0152031393 446.5597
110 -154.1668601394 0.191E-03 0.4237979352 0.0152126418 453.7281
111 -154.1668472871 0.189E-03 0.4236959319 0.0152111186 457.8107
113 -154.1668080966 0.188E-03 0.4235164729 0.0152023921 459.3807
114 -154.1667828261 0.188E-03 0.4233556924 0.0151979226 463.0447
115 -154.1668144365 0.189E-03 0.4235706205 0.0152031295 472.3927
122 -154.1667896255 0.183E-03 0.4234359850 0.0151991118 481.1478
123 -154.1667800988 0.182E-03 0.4233814922 0.0151972838 484.7487
124 -154.1667508796 0.176E-03 0.4233185387 0.0151876857 488.8167
125 -154.1667513911 0.175E-03 0.4233239401 0.0151878837 494.0947
126 -154.1667571687 0.173E-03 0.4233723955 0.0151882897 498.9987
128 -154.1667688986 0.171E-03 0.4233941893 0.0151916195 500.2677
131 -154.1667612896 0.168E-03 0.4232988337 0.0151920999 507.4467
134 -154.1667392522 0.165E-03 0.4230493440 0.0151915757 510.4367
137 -154.1666939807 0.162E-03 0.4227390810 0.0151848523 513.6167
138 -154.1667050938 0.162E-03 0.4228211849 0.0151865535 525.7869
141 -154.1667102761 0.160E-03 0.4228692773 0.0151867845 530.9377
144 -154.1667008371 0.158E-03 0.4228414634 0.0151836304 533.7847
145 -154.1666979248 0.157E-03 0.4227817982 0.0151845844 536.6287
147 -154.1666109646 0.149E-03 0.4222537840 0.0151708754 543.5349
148 -154.1666128205 0.148E-03 0.4223184523 0.0151695272 545.8046
151 -154.1665907283 0.146E-03 0.4221529900 0.0151661323 553.2827
152 -154.1665977843 0.145E-03 0.4222763938 0.0151655131 554.6147
153 -154.1665936078 0.144E-03 0.4222220723 0.0151655123 559.2387
155 -154.1665949266 0.143E-03 0.4222946183 0.0151639250 562.1307
156 -154.1666022372 0.142E-03 0.4224028557 0.0151642887 567.1351
159 -154.1665923023 0.135E-03 0.4225191695 0.0151543168 578.4111
163 -154.1665821846 0.132E-03 0.4224898855 0.0151515231 582.4904
========== ================= =========== =============== =============== =================
n_d = 527560
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.454403 GB ] [ VIRT MEM : 11.199711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1364.528989 s ] [ CPU TIME: 96188.254888 s ] <<<<< ..
* Number of generators 520110
.. >>>>> [ RES MEM : 6.454403 GB ] [ VIRT MEM : 11.199711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1364.530442 s ] [ CPU TIME: 96188.357037 s ] <<<<< ..
* Number of selectors 520110
* Number of comb teeth 100
* pt2_n_tasks_max 53
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8650800664987665
Summary at N_det = 527560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08971839
# PT2 -0.07685509 0.00013157
# rPT2 -0.07570812 0.00012960
#
# E+PT2 -154.16657348 0.00013157
# E+rPT2 -154.16542651 0.00012960
# ============ =============================
N_det = 527560
N_states = 1
N_sop = 79341
* State 1
< S^2 > = 1.662810446867313E-012
E = -154.089718393287
Variance = 0.422446812824961
PT norm = 0.123084736325027
PT2 = -7.685508808488575E-002
rPT2 = -7.570812122912740E-002
E+PT2 = -154.166573481371 +/- 1.315679187687905E-004
E+rPT2 = -154.165426514516 +/- 1.296044307829041E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.336667120304
Vee = 148.938202325361
Vecp = 0.000000000000000E+000
T = 153.858926794611
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0789 -154.20796694
-0.0917 -154.19192409
-0.1253 -154.18322496
-0.1745 -154.18040129
-0.2289 -154.17961489
-0.2808 -154.17889295
-0.3274 -154.17816979
=========== ===================
* Number of unique beta determinants 159442
* Number of unique alpha determinants 159442
.. >>>>> [ RES MEM : 6.731293 GB ] [ VIRT MEM : 11.678806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1386.110624 s ] [ CPU TIME: 97719.523089 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1055165
* Number of threads for diagonalization 72
* Memory(Gb) 1.870504345744848
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0897184115 0.000000 0.695E-03
2 -154.0923554677 0.000000 0.908E-04
3 -154.0924452916 0.000000 0.242E-04
4 -154.0924892205 0.000000 0.783E-05
5 -154.0925025522 0.000000 0.616E-06
6 -154.0925037613 0.000000 0.865E-07
7 -154.0925039209 0.000000 0.644E-08
8 -154.0925039356 0.000000 0.602E-09
9 -154.0925039368 0.000000 0.541E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.279701 GB ] [ VIRT MEM : 12.434578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1569.530193 s ] [ CPU TIME: 110525.353787 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.336292 GB ] [ VIRT MEM : 11.253902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1569.638749 s ] [ CPU TIME: 110530.206834 s ] <<<<< ..
* Energy of state 1 -154.0925039368318
* S^2 of state 1 0.2986001545262640E-11
* Saved determinants 1055165
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.334557 GB ] [ VIRT MEM : 11.252556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1583.452204 s ] [ CPU TIME: 110753.497148 s ] <<<<< ..
* Number of generators 1032382
.. >>>>> [ RES MEM : 6.334557 GB ] [ VIRT MEM : 11.252556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1583.454777 s ] [ CPU TIME: 110753.679827 s ] <<<<< ..
* Number of selectors 1032382
* Number of comb teeth 100
* pt2_n_tasks_max 104
* PT2 Energy denominator -154.0925039368318
.. >>>>> [ RES MEM : 6.472851 GB ] [ VIRT MEM : 11.394085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.167162 s ] [ CPU TIME: 110804.133993 s ] <<<<< ..
* Number of generators 1032382
.. >>>>> [ RES MEM : 6.472851 GB ] [ VIRT MEM : 11.394085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.169722 s ] [ CPU TIME: 110804.315471 s ] <<<<< ..
* Number of selectors 1032382
* Number of comb teeth 100
* pt2_n_tasks_max 104
* Number of tasks 1336785
* Number of fragmented tasks 22647
* Number of threads for PT2 72
* Memory (Gb) 11.43988486059010
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1671467709 0.875E-03 0.4124351634 0.0146223986 132.4412
4 -154.1673967187 0.648E-03 0.4151533637 0.0146087018 135.5872
5 -154.1676100056 0.610E-03 0.4195741081 0.0145439433 161.0602
6 -154.1669184386 0.879E-03 0.4163954009 0.0143957408 167.4742
7 -154.1670195560 0.784E-03 0.4168450619 0.0144183939 180.6282
8 -154.1673405007 0.753E-03 0.4181024355 0.0144849833 196.3102
9 -154.1674986055 0.680E-03 0.4189413673 0.0145182041 224.2965
12 -154.1679341028 0.584E-03 0.4208575378 0.0146291649 228.2092
13 -154.1674762576 0.711E-03 0.4171059206 0.0145832954 244.2422
15 -154.1674473814 0.623E-03 0.4169734948 0.0145777145 255.8453
17 -154.1674035140 0.548E-03 0.4169782984 0.0145670337 277.6532
18 -154.1674646376 0.508E-03 0.4182012578 0.0145549174 278.7702
19 -154.1673922891 0.486E-03 0.4176150674 0.0145458004 298.8244
20 -154.1673257986 0.466E-03 0.4174284647 0.0145258138 326.0082
23 -154.1672282741 0.429E-03 0.4176171952 0.0144862385 327.5772
25 -154.1674060744 0.413E-03 0.4187434354 0.0145148599 342.7102
26 -154.1673721056 0.398E-03 0.4183243996 0.0145175638 351.5822
27 -154.1673896518 0.383E-03 0.4183611877 0.0145238491 371.3202
28 -154.1675151768 0.366E-03 0.4186143400 0.0145600136 375.3812
29 -154.1675963630 0.362E-03 0.4189178156 0.0145764908 389.6959
30 -154.1676105646 0.350E-03 0.4189892619 0.0145780722 391.4694
31 -154.1675089715 0.354E-03 0.4182072622 0.0145638881 400.4302
32 -154.1675009119 0.343E-03 0.4181619174 0.0145627531 414.4734
34 -154.1676600929 0.343E-03 0.4190659035 0.0145957921 423.1382
35 -154.1676003476 0.338E-03 0.4186112835 0.0145871132 436.2293
37 -154.1677852819 0.349E-03 0.4198336016 0.0146201779 457.0362
39 -154.1677355254 0.365E-03 0.4191707606 0.0146246213 460.9072
42 -154.1677675746 0.344E-03 0.4195591853 0.0146239763 479.6163
43 -154.1677585743 0.336E-03 0.4194203277 0.0146243641 505.4402
47 -154.1677718840 0.326E-03 0.4192185952 0.0146343100 525.8208
50 -154.1677202858 0.315E-03 0.4191369848 0.0146145216 530.4742
51 -154.1676961771 0.309E-03 0.4189109455 0.0146139683 545.6382
52 -154.1676956496 0.303E-03 0.4188663993 0.0146136453 548.3025
55 -154.1677144782 0.273E-03 0.4187251511 0.0146230925 574.9737
60 -154.1676996997 0.257E-03 0.4183417277 0.0146280811 575.9792
62 -154.1677555607 0.258E-03 0.4188527076 0.0146317869 577.8102
63 -154.1677878269 0.256E-03 0.4190283391 0.0146383576 584.5052
67 -154.1678055726 0.247E-03 0.4191555850 0.0146393838 616.8812
71 -154.1677890609 0.233E-03 0.4187407440 0.0146441495 653.6882
74 -154.1678569016 0.228E-03 0.4188815222 0.0146628370 663.7982
80 -154.1677800606 0.218E-03 0.4184533729 0.0146490026 675.4762
82 -154.1677255746 0.216E-03 0.4181498785 0.0146370954 685.2032
83 -154.1676830218 0.206E-03 0.4177281580 0.0146350811 691.9282
86 -154.1677024852 0.200E-03 0.4180041805 0.0146347097 696.8512
87 -154.1676913815 0.198E-03 0.4179523606 0.0146322449 708.3762
89 -154.1676612396 0.195E-03 0.4177276331 0.0146275760 710.6563
90 -154.1676684986 0.193E-03 0.4177520256 0.0146281298 734.0402
95 -154.1676826256 0.179E-03 0.4179394363 0.0146240764 741.1724
97 -154.1676966621 0.176E-03 0.4180752675 0.0146245920 747.8102
100 -154.1676676021 0.175E-03 0.4178927871 0.0146191690 760.9273
103 -154.1676262929 0.172E-03 0.4176228289 0.0146118913 771.0082
104 -154.1676567496 0.173E-03 0.4178938806 0.0146142575 814.8922
118 -154.1676029820 0.158E-03 0.4175181204 0.0146060158 822.2312
120 -154.1676646883 0.155E-03 0.4179318649 0.0146160160 836.0712
122 -154.1676794807 0.154E-03 0.4180989403 0.0146161162 842.8729
123 -154.1676827283 0.152E-03 0.4181585568 0.0146156024 864.9202
125 -154.1676841286 0.150E-03 0.4181085266 0.0146181015 897.5892
126 -154.1676745453 0.149E-03 0.4180366765 0.0146168228 901.9322
136 -154.1676598643 0.143E-03 0.4180120120 0.0146114201 921.7933
143 -154.1676409543 0.135E-03 0.4178829764 0.0146088840 934.9438
146 -154.1676507555 0.133E-03 0.4179197945 0.0146108365 940.2732
147 -154.1676396003 0.132E-03 0.4178226642 0.0146097167 957.7930
151 -154.1676185388 0.131E-03 0.4175954220 0.0146090365 959.0675
========== ================= =========== =============== =============== =================
n_d = 1055165
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.160606 GB ] [ VIRT MEM : 11.772392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2547.607698 s ] [ CPU TIME: 179428.891881 s ] <<<<< ..
* Number of generators 1032382
.. >>>>> [ RES MEM : 7.160606 GB ] [ VIRT MEM : 11.772392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2547.610266 s ] [ CPU TIME: 179429.077879 s ] <<<<< ..
* Number of selectors 1032382
* Number of comb teeth 100
* pt2_n_tasks_max 104
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8683379228458348
Summary at N_det = 1055165
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09250394
# PT2 -0.07510649 0.00013004
# rPT2 -0.07402520 0.00012817
#
# E+PT2 -154.16761043 0.00013004
# E+rPT2 -154.16652914 0.00012817
# ============ =============================
N_det = 1055165
N_states = 1
N_sop = 120107
* State 1
< S^2 > = 2.986001545262640E-012
E = -154.092503936832
Variance = 0.417562778308065
PT norm = 0.120859623905386
PT2 = -7.510649179665668E-002
rPT2 = -7.402520206575430E-002
E+PT2 = -154.167610428628 +/- 1.300434792092715E-004
E+rPT2 = -154.166529138898 +/- 1.281712751523905E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.339329078568
Vee = 148.932060387008
Vecp = 0.000000000000000E+000
T = 153.864945147684
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0757 -154.21502938
-0.0789 -154.21014160
-0.0917 -154.19415984
-0.1253 -154.18467964
-0.1745 -154.18150465
-0.2289 -154.18051648
-0.2808 -154.17972321
=========== ===================
* Number of unique beta determinants 294044
* Number of unique alpha determinants 294044
.. >>>>> [ RES MEM : 6.449459 GB ] [ VIRT MEM : 11.511341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2602.005960 s ] [ CPU TIME: 183273.045181 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2110389
* Number of threads for diagonalization 72
* Memory(Gb) 3.667581144720316
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0925039417 0.000000 0.513E-03
2 -154.0945654335 0.000000 0.424E-04
3 -154.0946066178 0.000000 0.104E-04
4 -154.0946241235 0.000000 0.321E-05
5 -154.0946307448 0.000000 0.274E-06
6 -154.0946313828 0.000000 0.539E-07
7 -154.0946314762 0.000000 0.511E-08
8 -154.0946314880 0.000000 0.565E-09
9 -154.0946314892 0.000000 0.538E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.009541 GB ] [ VIRT MEM : 13.542679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3077.173597 s ] [ CPU TIME: 216266.737567 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.122860 GB ] [ VIRT MEM : 11.182804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3077.405184 s ] [ CPU TIME: 216273.536004 s ] <<<<< ..
* Energy of state 1 -154.0946314891647
* S^2 of state 1 0.1020665462893855E-11
* Saved determinants 2110389
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.982178 GB ] [ VIRT MEM : 11.043262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3104.568630 s ] [ CPU TIME: 216657.146183 s ] <<<<< ..
* Number of generators 2055267
.. >>>>> [ RES MEM : 5.982178 GB ] [ VIRT MEM : 11.043262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3104.573594 s ] [ CPU TIME: 216657.503217 s ] <<<<< ..
* Number of selectors 2055267
* Number of comb teeth 100
* pt2_n_tasks_max 206
* PT2 Energy denominator -154.0946314891647
.. >>>>> [ RES MEM : 6.252575 GB ] [ VIRT MEM : 11.317661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3105.795329 s ] [ CPU TIME: 216736.783804 s ] <<<<< ..
* Number of generators 2055267
.. >>>>> [ RES MEM : 6.252575 GB ] [ VIRT MEM : 11.317661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3105.800258 s ] [ CPU TIME: 216737.138478 s ] <<<<< ..
* Number of selectors 2055267
* Number of comb teeth 100
* pt2_n_tasks_max 206
* Number of tasks 2559225
* Number of fragmented tasks 23022
* Number of threads for PT2 72
* Memory (Gb) 22.87128428775817
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1664985166 0.158E-02 0.3991816989 0.0139978224 205.7799
4 -154.1666492835 0.107E-02 0.3988259305 0.0140508055 257.1198
5 -154.1667209417 0.819E-03 0.4007815150 0.0140016115 279.0347
6 -154.1667078149 0.659E-03 0.4003222867 0.0140041996 325.3908
7 -154.1670301637 0.647E-03 0.4021836341 0.0140612015 365.0497
9 -154.1672084149 0.558E-03 0.4044720004 0.0140568792 417.0963
11 -154.1678135465 0.647E-03 0.4084846352 0.0141548131 475.0818
12 -154.1681424185 0.679E-03 0.4104924817 0.0142201080 490.4894
13 -154.1676795270 0.720E-03 0.4073605160 0.0141492946 493.1347
14 -154.1678615355 0.691E-03 0.4090940712 0.0141675208 520.2227
15 -154.1679675874 0.651E-03 0.4098114181 0.0141834870 546.2868
17 -154.1680082866 0.579E-03 0.4101210243 0.0141913637 561.0487
18 -154.1678995945 0.556E-03 0.4088715598 0.0141897341 572.7413
20 -154.1677647381 0.494E-03 0.4081787970 0.0141584714 651.8121
24 -154.1677689491 0.492E-03 0.4073627108 0.0141831308 720.3548
29 -154.1676969624 0.439E-03 0.4068748135 0.0141727862 779.1357
30 -154.1677756102 0.432E-03 0.4077365128 0.0141741046 795.5838
31 -154.1677166574 0.422E-03 0.4074982365 0.0141625583 812.6151
32 -154.1677356985 0.408E-03 0.4076660128 0.0141654608 844.7908
34 -154.1679136545 0.417E-03 0.4082849672 0.0142159458 851.3149
35 -154.1679742060 0.410E-03 0.4085100390 0.0142293063 884.3778
36 -154.1679470856 0.399E-03 0.4080669625 0.0142336045 889.0409
37 -154.1680571617 0.404E-03 0.4089794802 0.0142480868 899.2558
39 -154.1681520767 0.377E-03 0.4095241330 0.0142666926 911.3879
40 -154.1681541996 0.367E-03 0.4093591821 0.0142722224 940.6909
43 -154.1681763065 0.358E-03 0.4094416122 0.0142722396 1014.2566
47 -154.1682102622 0.330E-03 0.4098645563 0.0142667064 1061.1558
49 -154.1683117151 0.331E-03 0.4109720595 0.0142687182 1063.4899
52 -154.1682980833 0.317E-03 0.4106750270 0.0142702695 1089.5570
53 -154.1683458134 0.311E-03 0.4109940648 0.0142788944 1106.8718
54 -154.1683331917 0.305E-03 0.4108137555 0.0142780047 1136.9564
61 -154.1683548396 0.296E-03 0.4108394236 0.0142829330 1139.8269
62 -154.1684093579 0.296E-03 0.4110959617 0.0142943197 1178.8024
64 -154.1684796710 0.276E-03 0.4114762120 0.0143070044 1196.8549
67 -154.1684190412 0.266E-03 0.4109739274 0.0142999381 1204.6120
68 -154.1683887968 0.264E-03 0.4109418121 0.0142899421 1218.0615
69 -154.1683819706 0.261E-03 0.4109670824 0.0142873689 1233.8463
70 -154.1684106342 0.258E-03 0.4111095331 0.0142930001 1243.2885
71 -154.1683846291 0.265E-03 0.4109620846 0.0142898948 1308.7768
76 -154.1684180576 0.253E-03 0.4111247055 0.0142964508 1315.7058
79 -154.1684703450 0.249E-03 0.4114686176 0.0143054712 1346.4978
84 -154.1684693547 0.229E-03 0.4115535283 0.0143033612 1385.2179
86 -154.1684326772 0.225E-03 0.4112678794 0.0142999122 1395.7210
89 -154.1683960807 0.219E-03 0.4110336013 0.0142935705 1495.7898
100 -154.1683784675 0.209E-03 0.4115756841 0.0142705511 1501.3419
104 -154.1683932156 0.207E-03 0.4116034370 0.0142736898 1529.4791
105 -154.1684216939 0.212E-03 0.4119148421 0.0142735764 1537.9999
106 -154.1684159631 0.210E-03 0.4118549261 0.0142732289 1542.0109
109 -154.1684187266 0.204E-03 0.4117656049 0.0142773548 1545.1832
110 -154.1684163130 0.203E-03 0.4117897267 0.0142761294 1552.7282
111 -154.1684050839 0.201E-03 0.4116526554 0.0142766707 1565.2009
113 -154.1683988238 0.198E-03 0.4116182452 0.0142748975 1598.3355
114 -154.1684292497 0.198E-03 0.4117683964 0.0142812749 1607.3098
118 -154.1683614539 0.191E-03 0.4115200100 0.0142640317 1628.3697
122 -154.1682967818 0.189E-03 0.4111756766 0.0142534623 1653.1889
123 -154.1682989476 0.187E-03 0.4113044004 0.0142501970 1689.4010
125 -154.1682696503 0.185E-03 0.4111967812 0.0142433725 1715.9958
128 -154.1683338357 0.185E-03 0.4117835075 0.0142480276 1729.5829
132 -154.1683940397 0.174E-03 0.4121422185 0.0142564977 1730.6016
136 -154.1683845129 0.171E-03 0.4119973941 0.0142565702 1772.1809
140 -154.1683699043 0.166E-03 0.4118624948 0.0142557306 1775.2629
141 -154.1683843219 0.166E-03 0.4119443611 0.0142580826 1826.4645
146 -154.1683385690 0.154E-03 0.4117659520 0.0142471479 1839.3053
147 -154.1683159047 0.155E-03 0.4116697842 0.0142423402 1858.7938
149 -154.1682905326 0.154E-03 0.4115210060 0.0142385398 1899.5969
150 -154.1682654415 0.155E-03 0.4113667734 0.0142344300 1912.4039
154 -154.1682734301 0.153E-03 0.4114659587 0.0142334287 1945.5570
163 -154.1682575084 0.148E-03 0.4112112130 0.0142349437 2025.3193
171 -154.1681634207 0.147E-03 0.4105692322 0.0142226031 2037.1600
172 -154.1681629161 0.146E-03 0.4105974379 0.0142220042 2063.7968
173 -154.1681727848 0.146E-03 0.4106562516 0.0142239846 2072.3167
175 -154.1681870398 0.145E-03 0.4107724996 0.0142263566 2085.0100
181 -154.1681842696 0.139E-03 0.4107539853 0.0142253502 2112.8824
190 -154.1681590479 0.135E-03 0.4106094063 0.0142211034 2117.2250
191 -154.1681154857 0.129E-03 0.4102625470 0.0142160984 2141.7149
194 -154.1681104571 0.127E-03 0.4101740986 0.0142166617 2155.3397
196 -154.1681107938 0.126E-03 0.4102017782 0.0142159989 2162.2923
========== ================= =========== =============== =============== =================
n_d = 2110389
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.197266 GB ] [ VIRT MEM : 12.480396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5276.533095 s ] [ CPU TIME: 370589.436838 s ] <<<<< ..
* Number of generators 2055267
.. >>>>> [ RES MEM : 8.197266 GB ] [ VIRT MEM : 12.480396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5276.538006 s ] [ CPU TIME: 370589.785029 s ] <<<<< ..
* Number of selectors 2055267
* Number of comb teeth 100
* pt2_n_tasks_max 206
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8712670495334487
Summary at N_det = 2110389
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09463149
# PT2 -0.07347930 0.00012603
# rPT2 -0.07244936 0.00012427
#
# E+PT2 -154.16811079 0.00012603
# E+rPT2 -154.16708085 0.00012427
# ============ =============================
N_det = 2110389
N_states = 1
N_sop = 178838
* State 1
< S^2 > = 1.020665462893855E-012
E = -154.094631489165
Variance = 0.410201778224264
PT norm = 0.119230864056690
PT2 = -7.347930461097596E-002
rPT2 = -7.244936452146669E-002
E+PT2 = -154.168110793776 +/- 1.260320057166644E-004
E+rPT2 = -154.167080853686 +/- 1.242654482358051E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.341829712550
Vee = 148.927550889303
Vecp = 0.000000000000000E+000
T = 153.869827727038
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0740 -154.19244602
-0.0757 -154.20406679
-0.0789 -154.20696968
-0.0917 -154.19505165
-0.1253 -154.18557286
-0.1745 -154.18223835
-0.2289 -154.18114256
=========== ===================
* Number of unique beta determinants 536880
* Number of unique alpha determinants 536880
.. >>>>> [ RES MEM : 7.964054 GB ] [ VIRT MEM : 13.118645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5435.358992 s ] [ CPU TIME: 381654.839903 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 4220787
* Number of threads for diagonalization 72
* Memory(Gb) 7.183773268014193
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0946314913 0.000000 0.434E-03
2 -154.0964555187 0.000000 0.255E-04
3 -154.0964791563 0.000000 0.493E-05
4 -154.0964865501 0.000000 0.102E-05
5 -154.0964890386 0.000000 0.143E-06
6 -154.0964893767 0.000000 0.306E-07
7 -154.0964894282 0.000000 0.317E-08
8 -154.0964894355 0.000000 0.436E-09
9 -154.0964894364 0.000000 0.368E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.280823 GB ] [ VIRT MEM : 17.346260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6827.898283 s ] [ CPU TIME: 478291.583795 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.381512 GB ] [ VIRT MEM : 12.502007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6828.329205 s ] [ CPU TIME: 478298.516159 s ] <<<<< ..
* Energy of state 1 -154.0964894363614
* S^2 of state 1 0.1332071301447756E-11
* Saved determinants 4220787
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.133152 GB ] [ VIRT MEM : 12.295620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6882.984484 s ] [ CPU TIME: 478996.716363 s ] <<<<< ..
* Number of generators 4104707
.. >>>>> [ RES MEM : 7.133152 GB ] [ VIRT MEM : 12.295620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6882.993733 s ] [ CPU TIME: 478997.380599 s ] <<<<< ..
* Number of selectors 4104707
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.0964894363614
.. >>>>> [ RES MEM : 7.993088 GB ] [ VIRT MEM : 13.143139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6885.607194 s ] [ CPU TIME: 479136.276580 s ] <<<<< ..
* Number of generators 4104707
.. >>>>> [ RES MEM : 7.993088 GB ] [ VIRT MEM : 13.143139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6885.616403 s ] [ CPU TIME: 479136.938511 s ] <<<<< ..
* Number of selectors 4104707
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4903845
* Number of fragmented tasks 23186
* Number of threads for PT2 72
* Memory (Gb) 27.77721729833633
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1660215295 0.724E-03 0.3868315500 0.0135479671 453.6618
4 -154.1673820302 0.157E-02 0.3944201687 0.0137847005 501.6304
5 -154.1678627308 0.124E-02 0.3987630116 0.0137893598 679.5264
7 -154.1683215808 0.947E-03 0.4024571052 0.0138413763 725.8481
8 -154.1681654324 0.843E-03 0.4007489323 0.0138250163 818.3849
9 -154.1682208310 0.742E-03 0.4015867974 0.0138092195 868.1883
10 -154.1679916851 0.702E-03 0.4003796736 0.0137551512 891.4562
11 -154.1682167902 0.681E-03 0.4015889859 0.0138017896 957.9324
12 -154.1683387531 0.633E-03 0.4028612313 0.0138122933 975.5914
13 -154.1680886211 0.635E-03 0.4008651932 0.0137862351 1099.6985
14 -154.1682414375 0.607E-03 0.4022737876 0.0138020364 1107.2774
15 -154.1684084918 0.589E-03 0.4034228923 0.0138288678 1184.0145
18 -154.1684147672 0.562E-03 0.4030671895 0.0138379777 1208.9934
19 -154.1683968539 0.531E-03 0.4032386511 0.0138320558 1302.2665
20 -154.1683715059 0.482E-03 0.4029895283 0.0138335229 1375.1466
22 -154.1686250939 0.471E-03 0.4041865857 0.0138831426 1454.7205
23 -154.1685634965 0.454E-03 0.4039363512 0.0138712746 1478.5132
24 -154.1686741505 0.449E-03 0.4050104126 0.0138820704 1492.8375
25 -154.1685962872 0.437E-03 0.4044564774 0.0138704522 1547.2980
26 -154.1684803420 0.424E-03 0.4038127105 0.0138531787 1568.6754
27 -154.1685118704 0.410E-03 0.4040963950 0.0138572495 1620.8318
28 -154.1684931909 0.395E-03 0.4039994823 0.0138499493 1666.6060
29 -154.1685017949 0.381E-03 0.4040118002 0.0138570513 1722.5194
30 -154.1685954200 0.380E-03 0.4045095171 0.0138747141 1789.5484
32 -154.1684771467 0.365E-03 0.4037746677 0.0138538812 1831.5224
33 -154.1684510692 0.355E-03 0.4034701099 0.0138507537 1872.4514
34 -154.1683922096 0.349E-03 0.4030103140 0.0138462755 1943.7078
35 -154.1684383780 0.342E-03 0.4037244582 0.0138404850 1976.5938
36 -154.1685947716 0.331E-03 0.4044100373 0.0138773976 2029.6175
39 -154.1686015653 0.309E-03 0.4047739382 0.0138732955 2043.6044
40 -154.1687170982 0.322E-03 0.4055320313 0.0138922354 2093.6674
41 -154.1687100891 0.320E-03 0.4055042559 0.0138895107 2155.2529
42 -154.1687080890 0.312E-03 0.4054603045 0.0138901153 2213.9214
43 -154.1687605374 0.309E-03 0.4061280398 0.0138908568 2290.8159
45 -154.1688258632 0.305E-03 0.4063486886 0.0139078262 2317.4124
47 -154.1688283243 0.289E-03 0.4063568747 0.0139103075 2338.9885
48 -154.1689068358 0.293E-03 0.4070019509 0.0139197819 2385.3817
50 -154.1689444210 0.279E-03 0.4075007003 0.0139156958 2434.5895
52 -154.1688937086 0.270E-03 0.4071927625 0.0139063389 2533.8383
55 -154.1690066416 0.279E-03 0.4078246201 0.0139249302 2540.5435
56 -154.1689761777 0.275E-03 0.4076995613 0.0139193818 2548.9794
58 -154.1688620872 0.259E-03 0.4070370876 0.0138997403 2604.7814
59 -154.1688680582 0.255E-03 0.4070033861 0.0139025516 2625.0004
61 -154.1688752374 0.246E-03 0.4070438656 0.0139032306 2634.3994
62 -154.1688485230 0.244E-03 0.4068393598 0.0138984006 2688.3898
63 -154.1688311013 0.241E-03 0.4066664716 0.0138976159 2689.7395
64 -154.1688429432 0.237E-03 0.4069683609 0.0138935403 2716.6287
67 -154.1688935219 0.248E-03 0.4073626084 0.0139016008 2724.3755
68 -154.1689864602 0.262E-03 0.4080693505 0.0139147649 2790.5969
69 -154.1689897466 0.258E-03 0.4081626821 0.0139125370 2794.5335
71 -154.1689503445 0.255E-03 0.4078276602 0.0139083353 2848.1714
74 -154.1688867773 0.251E-03 0.4073381206 0.0139001712 2930.4234
77 -154.1688946918 0.241E-03 0.4074952712 0.0139003679 2985.7584
78 -154.1689629121 0.238E-03 0.4080110237 0.0139102191 3014.8524
80 -154.1689449746 0.233E-03 0.4079397852 0.0139052512 3033.0694
82 -154.1689086869 0.232E-03 0.4077649782 0.0138975955 3072.6826
83 -154.1689377765 0.231E-03 0.4079741851 0.0139027345 3074.5085
84 -154.1689481781 0.228E-03 0.4080795898 0.0139024763 3111.6104
85 -154.1689620776 0.226E-03 0.4080423396 0.0139095302 3153.7187
86 -154.1689794493 0.224E-03 0.4082445910 0.0139098793 3159.2183
87 -154.1689681169 0.222E-03 0.4081892495 0.0139069929 3193.4891
89 -154.1689636619 0.217E-03 0.4081850432 0.0139055212 3231.5934
91 -154.1689608510 0.217E-03 0.4081720408 0.0139042565 3265.5344
93 -154.1690327451 0.220E-03 0.4086354947 0.0139159570 3324.0544
96 -154.1690093627 0.211E-03 0.4084663620 0.0139119908 3346.9848
97 -154.1689921865 0.210E-03 0.4083733484 0.0139085942 3350.6764
98 -154.1689795752 0.208E-03 0.4082475740 0.0139075080 3375.7767
103 -154.1689558817 0.203E-03 0.4080397993 0.0139047563 3427.5453
104 -154.1689320197 0.203E-03 0.4078730062 0.0139014737 3431.7954
105 -154.1689281777 0.201E-03 0.4078774347 0.0138999984 3481.1432
108 -154.1689322076 0.196E-03 0.4079017757 0.0139008104 3483.6494
109 -154.1689105504 0.196E-03 0.4077538827 0.0138973665 3508.8339
110 -154.1689151212 0.194E-03 0.4078089514 0.0138970196 3520.7584
111 -154.1689110238 0.192E-03 0.4077779746 0.0138970016 3583.7235
114 -154.1688979696 0.189E-03 0.4077135211 0.0138931421 3607.0014
115 -154.1688887561 0.187E-03 0.4076709583 0.0138908885 3618.3595
116 -154.1689042174 0.186E-03 0.4077887033 0.0138929602 3638.6515
120 -154.1689904841 0.189E-03 0.4084213721 0.0139047478 3695.2647
121 -154.1689602076 0.190E-03 0.4082218025 0.0139000375 3705.7705
123 -154.1690082717 0.190E-03 0.4084494016 0.0139102024 3730.3306
124 -154.1689961177 0.189E-03 0.4083753609 0.0139076453 3755.3574
125 -154.1689819247 0.188E-03 0.4081920544 0.0139081618 3797.7281
126 -154.1689473153 0.190E-03 0.4079301737 0.0139037839 3825.7223
128 -154.1689780828 0.188E-03 0.4081821668 0.0139070906 3847.6514
131 -154.1690248685 0.187E-03 0.4084986732 0.0139139150 3900.9655
134 -154.1690009943 0.185E-03 0.4082889729 0.0139111918 3902.3804
136 -154.1689481915 0.174E-03 0.4078884858 0.0139050189 3922.5334
137 -154.1689145021 0.176E-03 0.4076643113 0.0138995765 3952.8004
138 -154.1689063678 0.175E-03 0.4076068263 0.0138983678 3991.1504
139 -154.1689340843 0.176E-03 0.4077486840 0.0139039965 4012.4390
143 -154.1689421965 0.172E-03 0.4078333856 0.0139048597 4132.0716
149 -154.1689073101 0.168E-03 0.4076343879 0.0138979868 4152.2774
151 -154.1688758892 0.164E-03 0.4074210260 0.0138939374 4177.7422
153 -154.1688619106 0.162E-03 0.4072635063 0.0138937278 4183.3304
154 -154.1688708997 0.162E-03 0.4072405403 0.0138974190 4233.3415
155 -154.1688826479 0.161E-03 0.4073353533 0.0138987375 4262.8674
156 -154.1688687377 0.161E-03 0.4072016805 0.0138978250 4298.3896
159 -154.1688772344 0.159E-03 0.4072433036 0.0138988573 4318.7434
163 -154.1688834380 0.156E-03 0.4071531094 0.0139042426 4406.0668
168 -154.1688801367 0.152E-03 0.4070598951 0.0139057064 4468.0933
170 -154.1688735728 0.150E-03 0.4070463727 0.0139038612 4486.5635
174 -154.1688425613 0.147E-03 0.4067935792 0.0138995898 4490.2249
175 -154.1688429243 0.146E-03 0.4068157990 0.0138988513 4511.2524
176 -154.1688210356 0.147E-03 0.4066512894 0.0138961194 4542.1804
177 -154.1688149641 0.146E-03 0.4066039412 0.0138950954 4580.6648
181 -154.1688352177 0.145E-03 0.4066887170 0.0138991370 4602.6387
182 -154.1688350935 0.145E-03 0.4066538832 0.0139000370 4625.0775
183 -154.1688343422 0.142E-03 0.4066855238 0.0138989517 4640.5113
188 -154.1688467799 0.139E-03 0.4067718439 0.0139009445 4652.6814
190 -154.1688436831 0.138E-03 0.4067130632 0.0139017101 4668.3615
191 -154.1688455799 0.137E-03 0.4067180628 0.0139025789 4688.9684
194 -154.1688500846 0.136E-03 0.4066730490 0.0139060083 4748.6998
========== ================= =========== =============== =============== =================
n_d = 4220787
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.215488 GB ] [ VIRT MEM : 14.317150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11650.870512 s ] [ CPU TIME: 817518.114623 s ] <<<<< ..
* Number of generators 4104707
.. >>>>> [ RES MEM : 10.215488 GB ] [ VIRT MEM : 14.317150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11650.879736 s ] [ CPU TIME: 817518.768021 s ] <<<<< ..
* Number of selectors 4104707
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8733900460420044
Summary at N_det = 4220787
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09648944
# PT2 -0.07234275 0.00013605
# rPT2 -0.07135070 0.00013418
#
# E+PT2 -154.16883218 0.00013605
# E+rPT2 -154.16784014 0.00013418
# ============ =============================
N_det = 4220787
N_states = 1
N_sop = 269653
* State 1
< S^2 > = 1.332071301447756E-012
E = -154.096489436361
Variance = 0.406521733344355
PT norm = 0.117914423846378
PT2 = -7.234274693712479E-002
rPT2 = -7.135070026093336E-002
E+PT2 = -154.168832183299 +/- 1.360484890569257E-004
E+rPT2 = -154.167840136622 +/- 1.341828362156382E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.343196767918
Vee = 148.923169060876
Vecp = 0.000000000000000E+000
T = 153.873718663636
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0724 -154.21715035
-0.0740 -154.20203622
-0.0757 -154.20567038
-0.0789 -154.20711878
-0.0917 -154.19612447
-0.1253 -154.18641283
-0.1745 -154.18290358
=========== ===================
* Number of unique beta determinants 947652
* Number of unique alpha determinants 947652
.. >>>>> [ RES MEM : 9.835438 GB ] [ VIRT MEM : 15.606895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12193.689167 s ] [ CPU TIME: 855267.411236 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 8441586
* Number of threads for diagonalization 72
* Memory(Gb) 13.99489526823163
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0964894365 0.000000 0.495E-03
2 -154.0986266051 0.000000 0.284E-04
3 -154.0986506103 0.000000 0.351E-05
4 -154.0986554237 0.000000 0.288E-06
5 -154.0986561758 0.000000 0.729E-07
6 -154.0986563328 0.000000 0.127E-07
7 -154.0986563593 0.000000 0.117E-08
8 -154.0986563619 0.000000 0.150E-09
9 -154.0986563621 0.000000 0.121E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.592583 GB ] [ VIRT MEM : 25.253792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17054.294711 s ] [ CPU TIME: 1191388.714016 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.793770 GB ] [ VIRT MEM : 15.566765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17055.090883 s ] [ CPU TIME: 1191395.868630 s ] <<<<< ..
* Energy of state 1 -154.0986563621438
* S^2 of state 1 0.5242512790960601E-12
* Saved determinants 8441586
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.012131 GB ] [ VIRT MEM : 13.962490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17163.339981 s ] [ CPU TIME: 1192753.621988 s ] <<<<< ..
* Number of generators 8204944
.. >>>>> [ RES MEM : 9.012131 GB ] [ VIRT MEM : 13.962490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17163.358012 s ] [ CPU TIME: 1192754.917764 s ] <<<<< ..
* Number of selectors 8204944
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.0986563621438
.. >>>>> [ RES MEM : 10.485352 GB ] [ VIRT MEM : 15.443291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17169.375511 s ] [ CPU TIME: 1193041.161966 s ] <<<<< ..
* Number of generators 8204944
.. >>>>> [ RES MEM : 10.485352 GB ] [ VIRT MEM : 15.443291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17169.392693 s ] [ CPU TIME: 1193041.179052 s ] <<<<< ..
* Number of selectors 8204944
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 8996253
* Number of fragmented tasks 23258
* Number of threads for PT2 72
* Memory (Gb) 28.20273747622967
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1691300487 0.142E-02 0.3966007813 0.0135726451 653.0306
4 -154.1680160872 0.155E-02 0.3885165328 0.0133811859 802.8827
5 -154.1680391862 0.123E-02 0.3894278776 0.0133392334 1024.5757
6 -154.1692638268 0.165E-02 0.3982557667 0.0134977962 1069.5247
7 -154.1688287161 0.146E-02 0.3947074401 0.0134477639 1169.8307
8 -154.1690420617 0.127E-02 0.3959291830 0.0134825075 1304.6587
9 -154.1685898527 0.117E-02 0.3929092586 0.0134178333 1424.5218
10 -154.1684509765 0.106E-02 0.3920639298 0.0133926285 1462.5298
11 -154.1682569418 0.973E-03 0.3903875864 0.0133803438 1565.9182
12 -154.1682445741 0.914E-03 0.3905637720 0.0133772814 1657.6847
13 -154.1682506445 0.839E-03 0.3902721701 0.0133861641 1697.4792
14 -154.1681016731 0.790E-03 0.3891657093 0.0133734387 1815.0139
15 -154.1683194620 0.767E-03 0.3903621429 0.0134157961 1907.2042
17 -154.1680674770 0.670E-03 0.3881616669 0.0134007064 2012.2647
18 -154.1679674736 0.639E-03 0.3871343549 0.0133946655 2039.4047
19 -154.1682457646 0.666E-03 0.3896063762 0.0134186149 2229.0290
20 -154.1683160583 0.626E-03 0.3902234535 0.0134244283 2278.9687
21 -154.1682295348 0.601E-03 0.3893354423 0.0134201368 2302.7169
22 -154.1683483321 0.585E-03 0.3898648932 0.0134475383 2377.6215
23 -154.1684237193 0.564E-03 0.3904848225 0.0134554490 2449.2218
24 -154.1684829755 0.548E-03 0.3906831754 0.0134724525 2497.4560
25 -154.1686833215 0.563E-03 0.3921980739 0.0135023991 2564.1933
27 -154.1687441215 0.535E-03 0.3928683526 0.0135054524 2721.3867
28 -154.1687104834 0.517E-03 0.3927827306 0.0134968847 2813.7046
29 -154.1687811106 0.503E-03 0.3933345321 0.0135027910 2899.0387
30 -154.1688763849 0.484E-03 0.3938901160 0.0135173483 3061.1417
32 -154.1689152754 0.461E-03 0.3940406794 0.0135240791 3115.5551
33 -154.1689150889 0.447E-03 0.3939310780 0.0135287503 3175.3280
34 -154.1689586760 0.444E-03 0.3944085238 0.0135281474 3245.7027
35 -154.1689295005 0.432E-03 0.3940684047 0.0135281359 3283.8687
36 -154.1689574288 0.420E-03 0.3943100765 0.0135285304 3314.7046
37 -154.1689088495 0.412E-03 0.3941108176 0.0135181410 3326.3728
38 -154.1688940444 0.401E-03 0.3939852651 0.0135169388 3416.7407
39 -154.1689722552 0.398E-03 0.3946328475 0.0135264013 3459.1897
40 -154.1688670700 0.382E-03 0.3941354716 0.0135007876 3480.1166
41 -154.1689314682 0.378E-03 0.3945127121 0.0135110657 3553.3348
42 -154.1689708337 0.371E-03 0.3948934861 0.0135121520 3683.0450
43 -154.1689340121 0.364E-03 0.3947854839 0.0135015463 3743.9477
44 -154.1688581864 0.364E-03 0.3942279926 0.0134906488 3781.6276
45 -154.1688023140 0.355E-03 0.3939994474 0.0134772645 3815.2956
46 -154.1687725809 0.348E-03 0.3937759528 0.0134728465 3886.2998
47 -154.1687718063 0.341E-03 0.3937337375 0.0134725583 3993.8766
48 -154.1688412192 0.341E-03 0.3942150891 0.0134818687 4003.8508
49 -154.1688416614 0.334E-03 0.3941864765 0.0134839562 4035.7167
50 -154.1688721478 0.328E-03 0.3941017556 0.0134973310 4175.8177
53 -154.1690003100 0.305E-03 0.3950982177 0.0135149415 4178.6347
54 -154.1689962119 0.300E-03 0.3950987878 0.0135121313 4227.1813
55 -154.1690703594 0.303E-03 0.3957243056 0.0135216816 4366.4276
58 -154.1690192598 0.276E-03 0.3953063091 0.0135149709 4388.3607
59 -154.1690583938 0.274E-03 0.3955769908 0.0135203515 4420.0309
62 -154.1690089582 0.263E-03 0.3952238271 0.0135129582 4486.0747
63 -154.1689781313 0.261E-03 0.3950784709 0.0135055310 4503.6316
64 -154.1689468189 0.259E-03 0.3949323145 0.0134978816 4532.5681
65 -154.1689859739 0.258E-03 0.3952266982 0.0135042845 4612.3458
67 -154.1689771317 0.243E-03 0.3951358036 0.0135033290 4627.1736
68 -154.1690236477 0.244E-03 0.3953931157 0.0135121823 4647.5373
69 -154.1690054362 0.241E-03 0.3953503834 0.0135065373 4705.5657
71 -154.1689755153 0.237E-03 0.3952386844 0.0134988271 4750.6348
73 -154.1690068264 0.237E-03 0.3954751515 0.0135023074 4802.8897
74 -154.1690087948 0.233E-03 0.3954122493 0.0135056263 4846.0157
75 -154.1690293427 0.231E-03 0.3955622647 0.0135093563 4852.5226
76 -154.1690748390 0.230E-03 0.3958423150 0.0135158207 4916.0277
77 -154.1690890786 0.228E-03 0.3958536269 0.0135212552 4954.5147
78 -154.1691103770 0.226E-03 0.3960687107 0.0135227160 5034.4016
80 -154.1691057322 0.221E-03 0.3960139329 0.0135234896 5051.8775
81 -154.1691280458 0.219E-03 0.3961529948 0.0135270315 5148.6357
84 -154.1691525095 0.214E-03 0.3963251725 0.0135298485 5163.4346
85 -154.1691301101 0.212E-03 0.3961679795 0.0135254033 5204.6056
86 -154.1691319936 0.210E-03 0.3961810225 0.0135253907 5305.0076
87 -154.1691316612 0.207E-03 0.3963658968 0.0135211931 5340.4997
89 -154.1691264647 0.203E-03 0.3963219351 0.0135200833 5358.6170
91 -154.1690916580 0.202E-03 0.3960091604 0.0135171921 5431.6817
92 -154.1690641185 0.201E-03 0.3957676267 0.0135144241 5473.2906
93 -154.1690371367 0.201E-03 0.3955057498 0.0135127938 5508.2778
96 -154.1690831216 0.200E-03 0.3957330401 0.0135207001 5562.0518
97 -154.1690462775 0.201E-03 0.3955012251 0.0135144892 5625.7597
103 -154.1690403817 0.183E-03 0.3956694112 0.0135077465 5743.0621
104 -154.1690332570 0.182E-03 0.3955557376 0.0135083068 5765.6257
105 -154.1690560792 0.181E-03 0.3957594552 0.0135102680 5851.7857
107 -154.1690196488 0.180E-03 0.3955159430 0.0135049060 5856.4734
108 -154.1690215896 0.179E-03 0.3955014294 0.0135053741 5866.1517
109 -154.1690624189 0.182E-03 0.3957118653 0.0135146585 5882.7906
111 -154.1690768810 0.179E-03 0.3958661903 0.0135132657 5928.9567
112 -154.1690662300 0.178E-03 0.3957940264 0.0135119660 5934.3115
113 -154.1690542640 0.177E-03 0.3957346005 0.0135090906 6039.6178
114 -154.1691030014 0.182E-03 0.3960589664 0.0135166489 6080.1777
117 -154.1691107287 0.178E-03 0.3961685378 0.0135168040 6123.9018
118 -154.1690894623 0.177E-03 0.3960052480 0.0135143102 6126.8511
120 -154.1690814757 0.174E-03 0.3959472007 0.0135135233 6167.6027
121 -154.1691174610 0.177E-03 0.3961241208 0.0135219506 6182.5017
122 -154.1691321074 0.176E-03 0.3962551128 0.0135234675 6208.9987
123 -154.1691001244 0.173E-03 0.3960325044 0.0135192106 6292.3047
125 -154.1690685258 0.172E-03 0.3957184586 0.0135172711 6378.6807
126 -154.1690616495 0.171E-03 0.3956899016 0.0135153994 6443.4067
129 -154.1690416057 0.168E-03 0.3956156431 0.0135107259 6467.1127
131 -154.1690252646 0.166E-03 0.3955186497 0.0135077533 6541.2148
132 -154.1690272594 0.165E-03 0.3954882414 0.0135093296 6546.0038
134 -154.1689903397 0.165E-03 0.3952683211 0.0135032709 6596.1806
136 -154.1689786381 0.165E-03 0.3952119623 0.0135008541 6645.3728
137 -154.1689943896 0.165E-03 0.3953594617 0.0135018814 6651.7819
138 -154.1690036241 0.164E-03 0.3953930056 0.0135038489 6758.6527
143 -154.1689572508 0.161E-03 0.3950896079 0.0134966758 6790.6776
144 -154.1689543465 0.160E-03 0.3950880150 0.0134961668 6833.6017
145 -154.1689399860 0.159E-03 0.3949767293 0.0134942230 6879.5666
146 -154.1689537884 0.159E-03 0.3950280611 0.0134976778 6903.4017
147 -154.1689286054 0.149E-03 0.3949006955 0.0134922497 6923.1787
148 -154.1689352030 0.148E-03 0.3950221526 0.0134911689 6960.9937
149 -154.1689394060 0.147E-03 0.3950765556 0.0134908251 6966.3646
151 -154.1689224851 0.146E-03 0.3949882895 0.0134871751 6986.1727
152 -154.1689221953 0.145E-03 0.3950201665 0.0134862896 7007.7050
153 -154.1689400683 0.145E-03 0.3950926175 0.0134902864 7110.4006
155 -154.1689386837 0.144E-03 0.3951304828 0.0134881049 7142.9840
156 -154.1689560243 0.144E-03 0.3952843437 0.0134893785 7144.7116
158 -154.1689612300 0.142E-03 0.3953461732 0.0134892604 7201.1642
159 -154.1689841344 0.143E-03 0.3954813830 0.0134933945 7212.9427
160 -154.1689826191 0.142E-03 0.3954924179 0.0134924757 7376.3216
163 -154.1689849653 0.140E-03 0.3955394480 0.0134920760 7379.2313
164 -154.1689780527 0.140E-03 0.3955365776 0.0134897871 7405.4199
168 -154.1689400974 0.138E-03 0.3952320633 0.0134855534 7432.9246
169 -154.1689468100 0.137E-03 0.3952780042 0.0134866072 7452.9620
170 -154.1689523217 0.136E-03 0.3952782834 0.0134885716 7486.8279
========== ================= =========== =============== =============== =================
n_d = 8441586
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.564915 GB ] [ VIRT MEM : 16.457664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24688.635031 s ] [ CPU TIME: 1727241.349652 s ] <<<<< ..
* Number of generators 8204944
.. >>>>> [ RES MEM : 12.564915 GB ] [ VIRT MEM : 16.457664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24688.653255 s ] [ CPU TIME: 1727241.367777 s ] <<<<< ..
* Number of selectors 8204944
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8769603648355296
Summary at N_det = 8441586
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09865636
# PT2 -0.07029596 0.00013647
# rPT2 -0.06936039 0.00013465
#
# E+PT2 -154.16895232 0.00013647
# E+rPT2 -154.16801675 0.00013465
# ============ =============================
N_det = 8441586
N_states = 1
N_sop = 425479
* State 1
< S^2 > = 5.242512790960601E-013
E = -154.098656362144
Variance = 0.395278283407519
PT norm = 0.116140310173782
PT2 = -7.029595956440166E-002
rPT2 = -6.936038701467241E-002
E+PT2 = -154.168952321708 +/- 1.364650952185537E-004
E+rPT2 = -154.168016749159 +/- 1.346488742312622E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.345033982342
Vee = 148.918359972869
Vecp = 0.000000000000000E+000
T = 153.878198040284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0714 -154.17417152
-0.0724 -154.18733714
-0.0740 -154.19133437
-0.0757 -154.19726950
-0.0789 -154.20197537
-0.0917 -154.19577213
-0.1253 -154.18679800
=========== ===================
* Number of unique beta determinants 1598935
* Number of unique alpha determinants 1598935
.. >>>>> [ RES MEM : 13.511391 GB ] [ VIRT MEM : 20.202301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26850.658195 s ] [ CPU TIME: 1876716.691703 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 16883182
* Number of threads for diagonalization 72
* Memory(Gb) 27.11415919661522
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0986563622 0.000000 0.771E-03
2 -154.1020158648 0.000000 0.661E-04
3 -154.1020677192 0.000000 0.701E-05
4 -154.1020781832 0.000000 0.593E-06
5 -154.1020796777 0.000000 0.137E-06
6 -154.1020799578 0.000000 0.226E-07
7 -154.1020800082 0.000000 0.248E-08
8 -154.1020800142 0.000000 0.426E-09
9 -154.1020800151 0.000000 0.528E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.115902 GB ] [ VIRT MEM : 39.575363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46112.950438 s ] [ CPU TIME: 3207807.175458 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.392296 GB ] [ VIRT MEM : 20.076321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46114.549018 s ] [ CPU TIME: 3207815.131935 s ] <<<<< ..
* Energy of state 1 -154.1020800151278
* S^2 of state 1 0.1176313783951023E-11
* Saved determinants 16883182
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.919994 GB ] [ VIRT MEM : 16.815701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46334.718826 s ] [ CPU TIME: 3210468.974112 s ] <<<<< ..
* Number of generators 16450530
.. >>>>> [ RES MEM : 12.919994 GB ] [ VIRT MEM : 16.815701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46334.756128 s ] [ CPU TIME: 3210471.654090 s ] <<<<< ..
* Number of selectors 16450530
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1020800151278
.. >>>>> [ RES MEM : 14.644794 GB ] [ VIRT MEM : 18.554798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46345.901836 s ] [ CPU TIME: 3210997.946927 s ] <<<<< ..
* Number of generators 16450530
.. >>>>> [ RES MEM : 14.644794 GB ] [ VIRT MEM : 18.554798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46345.937365 s ] [ CPU TIME: 3210997.982313 s ] <<<<< ..
* Number of selectors 16450530
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 17238617
* Number of fragmented tasks 23444
* Number of threads for PT2 72
* Memory (Gb) 27.79710443727672
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1707394162 0.187E-02 0.3949860153 0.0128183850 1136.2508
4 -154.1705015495 0.125E-02 0.3928163751 0.0128174558 1280.6698
5 -154.1713886036 0.134E-02 0.3966626928 0.0130399530 1553.2459
6 -154.1712983272 0.108E-02 0.3963163905 0.0130248361 1767.3749
7 -154.1715341747 0.950E-03 0.3976248723 0.0130752752 2028.4598
8 -154.1712224875 0.879E-03 0.3960704702 0.0130080653 2285.8289
9 -154.1709036297 0.856E-03 0.3940677650 0.0129490356 2527.8898
11 -154.1704705001 0.761E-03 0.3917805582 0.0128673691 2617.0275
12 -154.1701735698 0.756E-03 0.3890102189 0.0128388318 2808.5120
13 -154.1703695524 0.733E-03 0.3905137927 0.0128649221 2913.6080
14 -154.1703433971 0.678E-03 0.3900751991 0.0128676913 3160.4683
15 -154.1703724081 0.631E-03 0.3900231536 0.0128836592 3309.2165
16 -154.1701572228 0.629E-03 0.3886608440 0.0128465785 3324.9699
17 -154.1697797710 0.642E-03 0.3861494403 0.0127841167 3473.2053
18 -154.1699161635 0.621E-03 0.3873685068 0.0127953321 3649.8188
19 -154.1698775042 0.588E-03 0.3869985203 0.0127951385 3852.1489
20 -154.1697773612 0.588E-03 0.3864961490 0.0127725441 4009.0757
21 -154.1698306362 0.562E-03 0.3872510137 0.0127702854 4050.1118
22 -154.1697385557 0.543E-03 0.3870779622 0.0127415231 4203.2898
23 -154.1695783950 0.543E-03 0.3859093312 0.0127210792 4259.9708
24 -154.1696385885 0.509E-03 0.3861298494 0.0127403006 4385.8237
25 -154.1695819421 0.491E-03 0.3858839605 0.0127267030 4465.9984
26 -154.1696312377 0.474E-03 0.3860491185 0.0127408678 4490.9459
27 -154.1698628625 0.513E-03 0.3874877979 0.0127794090 4694.3278
28 -154.1698263553 0.495E-03 0.3870703924 0.0127783745 4917.0738
29 -154.1698360005 0.478E-03 0.3872294193 0.0127792522 5090.9269
30 -154.1698082377 0.465E-03 0.3872133602 0.0127684805 5226.6039
31 -154.1698940524 0.457E-03 0.3878142734 0.0127832619 5297.9218
32 -154.1697550678 0.464E-03 0.3865892101 0.0127713870 5451.1858
33 -154.1697724531 0.450E-03 0.3865509804 0.0127777150 5581.6428
34 -154.1696642001 0.417E-03 0.3855114758 0.0127740834 5766.2278
35 -154.1696864410 0.406E-03 0.3854669433 0.0127832665 5852.0569
36 -154.1696849615 0.394E-03 0.3855027253 0.0127802132 5918.6858
38 -154.1697897323 0.412E-03 0.3863125780 0.0127929041 6062.1362
39 -154.1698036806 0.402E-03 0.3860507065 0.0128061943 6159.9062
40 -154.1697522896 0.395E-03 0.3855461243 0.0128032280 6178.1413
41 -154.1698060356 0.389E-03 0.3860315152 0.0128062933 6339.8518
42 -154.1697823262 0.380E-03 0.3857288788 0.0128062598 6506.5348
43 -154.1697963642 0.372E-03 0.3858004786 0.0128074682 6693.8174
45 -154.1697047599 0.370E-03 0.3850570216 0.0127968488 6728.3558
46 -154.1697117229 0.362E-03 0.3851039741 0.0127987138 6805.3221
47 -154.1697561432 0.357E-03 0.3852865676 0.0128117602 6997.9729
48 -154.1697533653 0.342E-03 0.3853329178 0.0128107422 7066.2489
50 -154.1697374694 0.329E-03 0.3853065913 0.0128047913 7260.7608
51 -154.1697596453 0.324E-03 0.3853947809 0.0128115894 7301.8158
52 -154.1697757803 0.318E-03 0.3855150943 0.0128125025 7396.4242
54 -154.1696989103 0.311E-03 0.3850315585 0.0128008848 7589.8761
56 -154.1697330363 0.295E-03 0.3851793511 0.0128070536 7639.3629
58 -154.1697703189 0.286E-03 0.3855997996 0.0128108480 7850.2707
60 -154.1697841253 0.277E-03 0.3857916018 0.0128088894 7885.4269
61 -154.1697983594 0.273E-03 0.3859267631 0.0128090967 7896.4321
62 -154.1697801434 0.269E-03 0.3857611866 0.0128076221 8008.9125
63 -154.1698060065 0.266E-03 0.3858353641 0.0128140489 8146.7203
67 -154.1698292529 0.246E-03 0.3857165149 0.0128266335 8219.0228
68 -154.1698203419 0.243E-03 0.3856712619 0.0128245631 8297.4351
69 -154.1697635020 0.246E-03 0.3852283925 0.0128174364 8404.7278
71 -154.1697394130 0.243E-03 0.3850595600 0.0128139723 8569.2368
72 -154.1697662218 0.241E-03 0.3853495236 0.0128161240 8593.1788
73 -154.1697311923 0.240E-03 0.3849856566 0.0128145373 8620.7260
74 -154.1697252144 0.237E-03 0.3849809190 0.0128118410 8670.2738
76 -154.1697204847 0.226E-03 0.3850894313 0.0128078845 8751.1128
77 -154.1697398453 0.224E-03 0.3852882361 0.0128102703 8884.1188
78 -154.1697640175 0.222E-03 0.3854199630 0.0128152800 8973.6945
80 -154.1697380841 0.217E-03 0.3853084950 0.0128095081 9162.8529
81 -154.1697466393 0.215E-03 0.3854375746 0.0128086196 9174.5589
82 -154.1697964741 0.218E-03 0.3857348473 0.0128169741 9267.1078
84 -154.1698023966 0.213E-03 0.3857780279 0.0128168716 9301.3958
85 -154.1697807796 0.212E-03 0.3857143352 0.0128114634 9355.1564
86 -154.1697988443 0.210E-03 0.3858183381 0.0128149065 9467.7469
87 -154.1698438751 0.210E-03 0.3859583539 0.0128291885 9500.1268
89 -154.1698576611 0.205E-03 0.3860754103 0.0128298436 9685.6289
91 -154.1698267362 0.204E-03 0.3858328028 0.0128259517 9768.9891
93 -154.1698065274 0.200E-03 0.3855447513 0.0128289144 9855.6618
94 -154.1697911478 0.199E-03 0.3854509818 0.0128262279 9876.4880
95 -154.1698039917 0.197E-03 0.3855483925 0.0128282531 9908.3828
96 -154.1698135956 0.195E-03 0.3856105559 0.0128298563 9928.8578
97 -154.1698128748 0.193E-03 0.3855321971 0.0128317379 10054.5538
98 -154.1697529311 0.192E-03 0.3851999671 0.0128202290 10148.1608
100 -154.1697949703 0.191E-03 0.3855098043 0.0128265220 10230.2628
101 -154.1697741924 0.190E-03 0.3853814056 0.0128226741 10243.0198
103 -154.1698023506 0.187E-03 0.3856820966 0.0128230811 10320.1183
104 -154.1697925095 0.186E-03 0.3856393123 0.0128209851 10457.9940
105 -154.1697865682 0.184E-03 0.3855517793 0.0128216831 10463.6668
106 -154.1697932204 0.183E-03 0.3855506418 0.0128239797 10481.2549
107 -154.1698036330 0.181E-03 0.3857115642 0.0128223785 10528.4378
109 -154.1698193777 0.183E-03 0.3858980491 0.0128217424 10583.3351
110 -154.1698057127 0.182E-03 0.3857606604 0.0128208060 10735.5872
112 -154.1697804798 0.179E-03 0.3856382867 0.0128151738 10762.9308
113 -154.1697603932 0.179E-03 0.3855040802 0.0128119470 10797.5398
114 -154.1698107701 0.184E-03 0.3857476746 0.0128224689 10869.2570
115 -154.1698193582 0.183E-03 0.3858227874 0.0128235973 10906.1029
117 -154.1698054571 0.180E-03 0.3856656354 0.0128229803 10925.4709
118 -154.1697949365 0.179E-03 0.3855383050 0.0128226868 10980.0528
119 -154.1698142057 0.179E-03 0.3856403347 0.0128265957 11025.9795
120 -154.1698092659 0.177E-03 0.3855901325 0.0128261196 11147.4461
122 -154.1698234103 0.172E-03 0.3856442800 0.0128305459 11223.3070
124 -154.1698333738 0.170E-03 0.3857705553 0.0128312517 11385.0049
125 -154.1698314077 0.169E-03 0.3857328588 0.0128311018 11401.5855
126 -154.1698231736 0.168E-03 0.3856611730 0.0128302433 11537.5758
128 -154.1698296529 0.166E-03 0.3856705484 0.0128322914 11664.2019
131 -154.1698368581 0.162E-03 0.3856491382 0.0128356742 11758.4077
132 -154.1698068440 0.164E-03 0.3854652458 0.0128309343 11798.3153
135 -154.1698529871 0.160E-03 0.3857172581 0.0128410725 11894.8888
137 -154.1698783326 0.159E-03 0.3860045033 0.0128424288 12005.0286
138 -154.1698751057 0.158E-03 0.3860381730 0.0128404135 12112.1548
141 -154.1698941743 0.156E-03 0.3861864647 0.0128426098 12214.8152
143 -154.1699047770 0.154E-03 0.3863031037 0.0128432449 12261.8099
144 -154.1698984025 0.153E-03 0.3862705769 0.0128420831 12374.4400
146 -154.1699224993 0.147E-03 0.3864106681 0.0128457770 12397.4669
148 -154.1699123362 0.151E-03 0.3863212235 0.0128454047 12511.7442
151 -154.1699299217 0.149E-03 0.3864559698 0.0128468736 12564.3398
152 -154.1699228774 0.148E-03 0.3864194805 0.0128456292 12651.9908
153 -154.1699121678 0.147E-03 0.3863647329 0.0128432877 12821.4909
155 -154.1698939934 0.146E-03 0.3862012857 0.0128419285 12887.3959
157 -154.1699332812 0.144E-03 0.3863927926 0.0128505652 13028.6744
158 -154.1699423885 0.143E-03 0.3864189162 0.0128530096 13049.0938
159 -154.1699712852 0.145E-03 0.3866479611 0.0128571384 13054.5148
160 -154.1699753870 0.144E-03 0.3867161535 0.0128567260 13168.3878
163 -154.1699710314 0.142E-03 0.3867730830 0.0128535555 13202.0579
165 -154.1699710357 0.141E-03 0.3867442422 0.0128539831 13360.0374
168 -154.1699705541 0.139E-03 0.3866995071 0.0128552388 13366.4972
169 -154.1699629986 0.137E-03 0.3867459520 0.0128505162 13377.0528
170 -154.1699663337 0.136E-03 0.3867377992 0.0128521250 13459.9796
171 -154.1699683634 0.136E-03 0.3867145092 0.0128532503 13503.5368
172 -154.1699959906 0.138E-03 0.3868836193 0.0128581595 13628.7092
174 -154.1699939827 0.136E-03 0.3868302942 0.0128590428 13652.0093
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.049023 GB ] [ VIRT MEM : 22.220451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60049.762110 s ] [ CPU TIME: 4186109.659449 s ] <<<<< ..
* Number of generators 16450530
.. >>>>> [ RES MEM : 18.049023 GB ] [ VIRT MEM : 22.220451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60049.796452 s ] [ CPU TIME: 4186109.693653 s ] <<<<< ..
* Number of selectors 16450530
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 16883182
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10208002
# PT2 -0.06791397 0.00013638
# rPT2 -0.06705175 0.00013465
#
# E+PT2 -154.16999398 0.00013638
# E+rPT2 -154.16913176 0.00013465
# ============ =============================
N_det = 16883182
N_states = 1
N_sop = 736202
* State 1
< S^2 > = 1.176313783951023E-012
E = -154.102080015128
Variance = 0.386830294232660
PT norm = 0.113397719661592
PT2 = -6.791396754572396E-002
rPT2 = -6.705174626899683E-002
E+PT2 = -154.169993982674 +/- 1.363768539087081E-004
E+rPT2 = -154.169131761397 +/- 1.346454423987852E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.348697549214
Vee = 148.910799467318
Vecp = 0.000000000000000E+000
T = 153.885998459723
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0694 -154.20151598
-0.0714 -154.18947155
-0.0724 -154.19211569
-0.0740 -154.19301981
-0.0757 -154.19621389
-0.0789 -154.19988123
-0.0917 -154.19584729
=========== ===================
Wall time: 16:41:47
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