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Ec/furan/cc-pvtz/furan.nofci.out
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2020-11-10 09:56:49 +01:00

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Date: 27/10/2020 16:34:29
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.65:41279
* mo_num 206
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000990 s ] [ CPU TIME: 0.147188 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003004 s ] [ CPU TIME: 0.266390 s ] <<<<< ..
* N_int 4
MO map initialized: 227303181
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025873 s ] [ CPU TIME: 1.615725 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050580 s ] [ CPU TIME: 3.070842 s ] <<<<< ..
AO map initialized : 384490315
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.024220 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067173 s ] [ CPU TIME: 4.038930 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070877 s ] [ CPU TIME: 4.263010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.024315 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077272 s ] [ CPU TIME: 4.586903 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.024403 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082930 s ] [ CPU TIME: 4.878062 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.024635 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087280 s ] [ CPU TIME: 5.147585 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.024635 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088613 s ] [ CPU TIME: 5.233334 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.026108 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215183 s ] [ CPU TIME: 12.785062 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.026260 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218910 s ] [ CPU TIME: 13.024423 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.026291 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236160 s ] [ CPU TIME: 14.126668 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239227 s ] [ CPU TIME: 14.323670 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 2246.25938415527 MB
Number of AO integrals : 188930778
cpu time : 2327.00046000000 s
wall time : 38.3217859268188 s ( x 60.7226517168003 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.974586 GB ] [ VIRT MEM : 7.502449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.508648 s ] [ CPU TIME: 2333.664590 s ] <<<<< ..
Buffers : 364.4832 MB / core
29.36170 % in 29.7232389450073 s 3048.31726837158 MB
42.97872 % in 41.6294198036194 s 3179.16926193237 MB
67.65958 % in 55.9997758865356 s 3135.88913726807 MB
88.93617 % in 68.6770470142365 s 3158.65235137939 MB
Molecular integrals provided:
Size of MO map 3166.79978179932 MB
Number of MO integrals: 162965666
cpu time : 5289.13246300000 s
wall time : 85.0493991374969 s ( x 62.1889456790778 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.649330 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.500003 s ] [ CPU TIME: 7624.181316 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 6.649330 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.501934 s ] [ CPU TIME: 7624.317861 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 6.649517 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.520616 s ] [ CPU TIME: 7625.639404 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 6.649517 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.521457 s ] [ CPU TIME: 7625.698989 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 6.655521 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.560949 s ] [ CPU TIME: 7628.494297 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.595045 s ] [ CPU TIME: 7630.880158 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.595892 s ] [ CPU TIME: 7630.940041 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.230400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.596994 s ] [ CPU TIME: 7631.017754 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.600301 s ] [ CPU TIME: 7631.242825 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.601093 s ] [ CPU TIME: 7631.298683 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.616163 s ] [ CPU TIME: 7632.351556 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.616965 s ] [ CPU TIME: 7632.408033 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 8.674786 GB ] [ VIRT MEM : 14.259727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.840304 s ] [ CPU TIME: 7705.129443 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 8.674786 GB ] [ VIRT MEM : 14.259727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.849535 s ] [ CPU TIME: 7705.130438 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.885519 s ] [ CPU TIME: 7706.819276 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.886416 s ] [ CPU TIME: 7706.881848 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.899636 s ] [ CPU TIME: 7707.804852 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.914394 s ] [ CPU TIME: 7708.834606 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.977457 s ] [ CPU TIME: 7713.264356 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.978571 s ] [ CPU TIME: 7713.343080 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.979392 s ] [ CPU TIME: 7713.400597 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.980680 s ] [ CPU TIME: 7713.491308 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.981039 s ] [ CPU TIME: 7713.516963 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.981929 s ] [ CPU TIME: 7713.579412 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.992241 s ] [ CPU TIME: 7714.307147 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.993024 s ] [ CPU TIME: 7714.362393 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.994531 s ] [ CPU TIME: 7714.468204 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.685020 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.996702 s ] [ CPU TIME: 7714.613266 s ] <<<<< ..
* Energy of state 1 -228.7049349645350
* 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 : 8.685093 GB ] [ VIRT MEM : 14.344120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.091014 s ] [ CPU TIME: 7721.258095 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.344120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.091946 s ] [ CPU TIME: 7721.324092 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.094159 s ] [ CPU TIME: 7721.480881 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.094628 s ] [ CPU TIME: 7721.514054 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.095017 s ] [ CPU TIME: 7721.542034 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7049349645350
* Estimated memory/thread (Gb) 0.2384185791015625E-06
* Number of virtual MOs 0
* Number of active MOs 201
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 8.686672 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.140552 s ] [ CPU TIME: 7724.064437 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 8.686913 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.949785 s ] [ CPU TIME: 7744.234028 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.687389 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.955979 s ] [ CPU TIME: 7744.653888 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.687397 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.999704 s ] [ CPU TIME: 7747.704436 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2642772445189763E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70493496
# PT2 -1.18969291 0.00000000
# rPT2 -0.79729600 0.00000000
#
# E+PT2 -229.89462787 0.00000000
# E+rPT2 -229.50223096 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.704934964535
Variance = 3.94097846340409
PT norm = 0.701540906201389
PT2 = -1.18969290887493
rPT2 = -0.797295996039776
E+PT2 = -229.894627873410 +/- 0.000000000000000E+000
E+rPT2 = -229.502230960575 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 8.687397 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.001901 s ] [ CPU TIME: 7747.859772 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 = 161.108229778789
Ven = -858.266764137126
Vee = 239.783845933426
Vecp = 0.000000000000000E+000
T = 228.669753460375
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.044655 s ] [ CPU TIME: 7750.856642 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.048461 s ] [ CPU TIME: 7751.115046 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.052075 s ] [ CPU TIME: 7751.360495 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.687862 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.077452 s ] [ CPU TIME: 7753.119452 s ] <<<<< ..
* Energy of state 1 -228.7334168477461
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.688026 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.128542 s ] [ CPU TIME: 7756.697230 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 8.688026 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.128933 s ] [ CPU TIME: 7756.725497 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7334168477461
.. >>>>> [ RES MEM : 8.694569 GB ] [ VIRT MEM : 14.372761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.137135 s ] [ CPU TIME: 7757.305915 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 8.694569 GB ] [ VIRT MEM : 14.372761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.137542 s ] [ CPU TIME: 7757.334763 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) 0.2289864551275968E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.7389426786 0.137 3.9185897182 0.3428888926 3.6880
4 -229.8531848587 0.00 3.8677674678 0.4266462800 3.6882
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.700115 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.854202 s ] [ CPU TIME: 7789.993807 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 8.700115 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.854610 s ] [ CPU TIME: 7790.022761 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 0.3251713951989021E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73341685
# PT2 -1.11976801 0.00000000
# rPT2 -0.78489534 0.00000000
#
# E+PT2 -229.85318486 0.00000000
# E+rPT2 -229.51831218 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.733416847746
Variance = 3.86776746783035
PT norm = 0.653181659227952
PT2 = -1.11976801092552
rPT2 = -0.784895335768418
E+PT2 = -229.853184858672 +/- 0.000000000000000E+000
E+rPT2 = -229.518312183514 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.355547232896
Vee = 239.780961698066
Vecp = 0.000000000000000E+000
T = 228.732938908296
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7973 -230.53616741
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.700314 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.910040 s ] [ CPU TIME: 7793.792304 s ] <<<<< ..
* Energy of state 1 -228.7551465252178
* S^2 of state 1 0.3654049137933620E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.961003 s ] [ CPU TIME: 7797.251202 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.961404 s ] [ CPU TIME: 7797.279130 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7551465252178
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.965231 s ] [ CPU TIME: 7797.546515 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.965614 s ] [ CPU TIME: 7797.573206 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2299601100385189E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.7081478119 0.139 3.7988965697 0.3078027421 3.8759
9 -229.8212555312 0.00 3.8106125223 0.3789987718 3.8761
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.701031 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.858387 s ] [ CPU TIME: 7849.260798 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 8.701031 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.858780 s ] [ CPU TIME: 7849.288353 s ] <<<<< ..
* Number of selectors 10
* 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 0.5858407150153518E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.75514653
# PT2 -1.06610901 0.00000000
# rPT2 -0.77310367 0.00000000
#
# E+PT2 -229.82125553 0.00000000
# E+rPT2 -229.52825019 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.654049137933620E-002
E = -228.755146525218
Variance = 3.81061252232975
PT norm = 0.615628761319305
PT2 = -1.06610900594115
rPT2 = -0.773103666058929
E+PT2 = -229.821255531159 +/- 0.000000000000000E+000
E+rPT2 = -229.528250191277 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.420597310419
Vee = 239.774235426831
Vecp = 0.000000000000000E+000
T = 228.782985579581
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7849 -230.17982121
-0.7973 -230.36214419
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.701069 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.908654 s ] [ CPU TIME: 7852.650318 s ] <<<<< ..
* Energy of state 1 -228.7736826900622
* S^2 of state 1 0.4205370227240829E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.963436 s ] [ CPU TIME: 7856.437046 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.963829 s ] [ CPU TIME: 7856.465512 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7736826900622
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.967625 s ] [ CPU TIME: 7856.733690 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.968006 s ] [ CPU TIME: 7856.761118 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2319074198603630E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6525722592 0.172 3.7529883329 0.2695714590 4.0944
19 -229.7965632430 0.00 3.7456665981 0.3506854415 4.0947
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.084246 s ] [ CPU TIME: 7947.277738 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.084601 s ] [ CPU TIME: 7947.302017 s ] <<<<< ..
* Number of selectors 20
* 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 0.8088613009620557E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77368269
# PT2 -1.02288055 0.00000000
# rPT2 -0.75730479 0.00000000
#
# E+PT2 -229.79656324 0.00000000
# E+rPT2 -229.53098748 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.205370227240829E-002
E = -228.773682690062
Variance = 3.74566659814474
PT norm = 0.592186998762511
PT2 = -1.02288055292685
rPT2 = -0.757304788736266
E+PT2 = -229.796563242989 +/- 0.000000000000000E+000
E+rPT2 = -229.530987478798 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.421127489723
Vee = 239.740306346793
Vecp = 0.000000000000000E+000
T = 228.798908674079
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7731 -229.66219686
-0.7849 -229.86824684
-0.7973 -230.07519775
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.701817 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.134738 s ] [ CPU TIME: 7950.626254 s ] <<<<< ..
* Energy of state 1 -228.7927824063258
* S^2 of state 1 0.5913828857592524E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.185734 s ] [ CPU TIME: 7954.061950 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.186121 s ] [ CPU TIME: 7954.089039 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7927824063258
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.189998 s ] [ CPU TIME: 7954.355122 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.190387 s ] [ CPU TIME: 7954.381864 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2358020395040512E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6077982944 0.195 3.6544755139 0.2418223596 5.0587
38 -229.7742753722 0.00 3.6819034980 0.3248351004 5.0592
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.702389 GB ] [ VIRT MEM : 14.378151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.271251 s ] [ CPU TIME: 8144.748258 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 8.702389 GB ] [ VIRT MEM : 14.378151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.271577 s ] [ CPU TIME: 8144.768515 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1037348380696177
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.79278241
# PT2 -0.98149297 0.00000000
# rPT2 -0.74084161 0.00000000
#
# E+PT2 -229.77427537 0.00000000
# E+rPT2 -229.53362401 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.913828857592524E-002
E = -228.792782406326
Variance = 3.68190349799974
PT norm = 0.569943067678712
PT2 = -0.981492965866232
rPT2 = -0.740841607814877
E+PT2 = -229.774275372192 +/- 0.000000000000000E+000
E+rPT2 = -229.533624014141 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.428361346522
Vee = 239.710738572231
Vecp = 0.000000000000000E+000
T = 228.816610589176
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7573 -229.65226786
-0.7731 -229.65702562
-0.7849 -229.77101328
-0.7973 -229.92267122
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.703808 GB ] [ VIRT MEM : 14.380062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.332868 s ] [ CPU TIME: 8148.520835 s ] <<<<< ..
* Energy of state 1 -228.8198994088955
* S^2 of state 1 0.3711488752774673E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 31
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.388492 s ] [ CPU TIME: 8152.036237 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.388897 s ] [ CPU TIME: 8152.062903 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8198994088955
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.393065 s ] [ CPU TIME: 8152.332489 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.393480 s ] [ CPU TIME: 8152.359478 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2435912787914276E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5983808388 0.174 3.5267046553 0.2225645364 7.2476
70 -229.7321291818 0.998E-02 3.5834457820 0.2862226551 8.7435
76 -229.7506493354 0.00 3.5963323488 0.2954526872 9.5784
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.711388 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.997939 s ] [ CPU TIME: 8634.465060 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 8.711388 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.998322 s ] [ CPU TIME: 8634.489573 s ] <<<<< ..
* Number of selectors 80
* 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 0.1357606445556215
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.81989941
# PT2 -0.93074993 0.00000000
# rPT2 -0.71847466 0.00000000
#
# E+PT2 -229.75064934 0.00000000
# E+rPT2 -229.53837407 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 3.711488752774673E-002
E = -228.819899408895
Variance = 3.59633234876446
PT norm = 0.543555597158984
PT2 = -0.930749926553985
rPT2 = -0.718474658124072
E+PT2 = -229.750649335449 +/- 0.000000000000000E+000
E+rPT2 = -229.538374067020 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.442892146420
Vee = 239.670732844008
Vecp = 0.000000000000000E+000
T = 228.844030114728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7408 -229.69095601
-0.7573 -229.67583103
-0.7731 -229.67036298
-0.7849 -229.73113300
-0.7973 -229.83194627
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.711582 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.060992 s ] [ CPU TIME: 8638.560178 s ] <<<<< ..
* Energy of state 1 -228.8544512377611
* S^2 of state 1 0.1378582764711756E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 58
* Number of unique alpha determinants 59
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.118059 s ] [ CPU TIME: 8642.426540 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.118466 s ] [ CPU TIME: 8642.455545 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8544512377611
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.122481 s ] [ CPU TIME: 8642.739362 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.122867 s ] [ CPU TIME: 8642.767171 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2591697573661804E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5704696984 0.171 3.3482625731 0.1960795147 9.2269
68 -229.7014795843 0.147E-01 3.4546067237 0.2523826110 11.3750
86 -229.7087804774 0.122E-01 3.4592812923 0.2560375293 12.4524
135 -229.7139998493 0.795E-02 3.4464978084 0.2596789241 13.6625
140 -229.7141646952 0.767E-02 3.4448977426 0.2598776185 15.1347
154 -229.7246415824 0.00 3.4848692229 0.2626194565 15.5890
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.712040 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.737808 s ] [ CPU TIME: 9587.041928 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 8.712040 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.738194 s ] [ CPU TIME: 9587.067300 s ] <<<<< ..
* Number of selectors 160
* 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 0.1762050322733896
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.85445124
# PT2 -0.87019034 0.00000000
# rPT2 -0.68919447 0.00000000
#
# E+PT2 -229.72464158 0.00000000
# E+rPT2 -229.54364571 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.378582764711756E-002
E = -228.854451237761
Variance = 3.48486922290769
PT norm = 0.512464102690972
PT2 = -0.870190344655737
rPT2 = -0.689194468011462
E+PT2 = -229.724641582417 +/- 0.000000000000000E+000
E+rPT2 = -229.543645705773 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.460271693621
Vee = 239.622985428415
Vecp = 0.000000000000000E+000
T = 228.874605248656
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7185 -229.66772906
-0.7408 -229.67701047
-0.7573 -229.67374002
-0.7731 -229.67132525
-0.7849 -229.70626351
-0.7973 -229.77205506
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.721512 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.854960 s ] [ CPU TIME: 9594.957566 s ] <<<<< ..
* Energy of state 1 -228.8917428312415
* S^2 of state 1 0.2187330368180108E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 118
* Number of unique alpha determinants 118
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.919084 s ] [ CPU TIME: 9599.126817 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.919492 s ] [ CPU TIME: 9599.155612 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8917428312415
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.923806 s ] [ CPU TIME: 9599.456694 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.924193 s ] [ CPU TIME: 9599.484262 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2903267145156860E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5406764364 0.172 3.2473032491 0.1697923259 12.7296
108 -229.6812473579 0.759E-02 3.2875892291 0.2280439997 13.7645
133 -229.6851207629 0.661E-02 3.2932417927 0.2295987057 15.3045
139 -229.6853041472 0.633E-02 3.2910432760 0.2298240036 16.6705
147 -229.6867366660 0.611E-02 3.2986051401 0.2300223813 18.1377
169 -229.6913409281 0.616E-02 3.3097807933 0.2317185024 19.3713
195 -229.6932690524 0.636E-02 3.3187368443 0.2320884291 20.4262
211 -229.6955961127 0.627E-02 3.3390480092 0.2319763609 22.5798
225 -229.6933995532 0.616E-02 3.3295634962 0.2314071294 23.6975
250 -229.6939863566 0.563E-02 3.3266110809 0.2318934034 24.7315
268 -229.6974592444 0.577E-02 3.3383284165 0.2329983865 25.8996
284 -229.6974075713 0.563E-02 3.3428020139 0.2326796857 27.1077
296 -229.6972800177 0.594E-02 3.3505439553 0.2321389436 28.1312
313 -229.7020442680 0.00 3.3597879993 0.2339962183 28.8795
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.721584 GB ] [ VIRT MEM : 14.390209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.827129 s ] [ CPU TIME: 11513.176691 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 8.721584 GB ] [ VIRT MEM : 14.390209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.827531 s ] [ CPU TIME: 11513.202721 s ] <<<<< ..
* Number of selectors 320
* 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 0.2195344894941106
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.89174283
# PT2 -0.81030144 0.00000000
# rPT2 -0.65664823 0.00000000
#
# E+PT2 -229.70204427 0.00000000
# E+rPT2 -229.54839106 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.187330368180108E-002
E = -228.891742831241
Variance = 3.35978799925428
PT norm = 0.483731556015154
PT2 = -0.810301436743569
rPT2 = -0.656648233387477
E+PT2 = -229.702044267985 +/- 0.000000000000000E+000
E+rPT2 = -229.548391064629 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.456954939699
Vee = 239.558203371858
Vecp = 0.000000000000000E+000
T = 228.898778957811
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6892 -229.64413275
-0.7185 -229.65474920
-0.7408 -229.66356146
-0.7573 -229.66465504
-0.7731 -229.66489329
-0.7849 -229.68766700
-0.7973 -229.73258531
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.097148 s ] [ CPU TIME: 11531.758234 s ] <<<<< ..
* Energy of state 1 -228.9367488820007
* S^2 of state 1 0.2741316602258568E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 201
* Number of unique alpha determinants 200
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.165280 s ] [ CPU TIME: 11535.862464 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.165634 s ] [ CPU TIME: 11535.887393 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9367488820007
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.169601 s ] [ CPU TIME: 11536.163956 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.169938 s ] [ CPU TIME: 11536.187978 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3526406288146973E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5208856587 0.158 2.9345579369 0.1477880275 19.3281
150 -229.6570423772 0.856E-02 3.1147341148 0.1987341886 20.4058
180 -229.6649232380 0.845E-02 3.1377342597 0.2013492749 21.5600
201 -229.6661762861 0.781E-02 3.1519334900 0.2012059845 22.8121
209 -229.6659304225 0.753E-02 3.1561318443 0.2007771019 23.9849
211 -229.6658561499 0.746E-02 3.1550919400 0.2007988776 26.3981
258 -229.6675986608 0.684E-02 3.1603182017 0.2012825530 28.1446
276 -229.6737191378 0.773E-02 3.1929988637 0.2024783829 29.1884
283 -229.6733326667 0.754E-02 3.1893732860 0.2024931262 30.2608
290 -229.6744101531 0.749E-02 3.1943161141 0.2027128381 31.7651
301 -229.6756152173 0.816E-02 3.2078195482 0.2025635691 32.9641
318 -229.6758883860 0.782E-02 3.2050215112 0.2028460148 35.4696
354 -229.6769552198 0.726E-02 3.2093938445 0.2031106087 36.7281
375 -229.6744691188 0.696E-02 3.2008256155 0.2024005822 38.7289
400 -229.6767069924 0.683E-02 3.2135536248 0.2027584595 40.2398
418 -229.6773119704 0.667E-02 3.2171259102 0.2028827872 41.2860
424 -229.6770400274 0.658E-02 3.2147102880 0.2028854992 42.4636
436 -229.6773166144 0.644E-02 3.2136877499 0.2030624355 44.0071
461 -229.6764020678 0.610E-02 3.2084072717 0.2029228037 45.2213
486 -229.6792638608 0.616E-02 3.2206577774 0.2036152354 46.6660
496 -229.6788370624 0.604E-02 3.2171449581 0.2036043321 47.7890
510 -229.6804660609 0.606E-02 3.2228378001 0.2041015821 49.2758
536 -229.6792984682 0.586E-02 3.2212654846 0.2036054368 50.4067
551 -229.6801993344 0.579E-02 3.2227644832 0.2039761861 51.6440
563 -229.6807688188 0.575E-02 3.2228898460 0.2042714403 52.8078
583 -229.6807300695 0.562E-02 3.2262812414 0.2040437840 53.8984
608 -229.6804657469 0.543E-02 3.2215238262 0.2041958174 55.0177
626 -229.6794400142 0.00 3.2102461442 0.2043229295 55.8758
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.732224 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.069032 s ] [ CPU TIME: 15405.599642 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 8.732224 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.069414 s ] [ CPU TIME: 15405.622881 s ] <<<<< ..
* Number of selectors 640
* 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 0.2713993072087593
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.93674888
# PT2 -0.74269113 0.00000000
# rPT2 -0.61668770 0.00000000
#
# E+PT2 -229.67944001 0.00000000
# E+rPT2 -229.55343658 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.741316602258568E-002
E = -228.936748882001
Variance = 3.21024614424007
PT norm = 0.452020939228012
PT2 = -0.742691132166853
rPT2 = -0.616687695612374
E+PT2 = -229.679440014168 +/- 0.000000000000000E+000
E+rPT2 = -229.553436577613 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.444077485274
Vee = 239.475791357614
Vecp = 0.000000000000000E+000
T = 228.923307466871
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6566 -229.63130104
-0.6892 -229.63661232
-0.7185 -229.64444803
-0.7408 -229.65186555
-0.7573 -229.65456859
-0.7731 -229.65620525
-0.7849 -229.67195054
=========== ===================
* Number of unique alpha determinants 347
* Number of unique beta determinants 347
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.135443 s ] [ CPU TIME: 15409.805586 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.136551 s ] [ CPU TIME: 15409.879884 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.137798 s ] [ CPU TIME: 15409.963146 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.138606 s ] [ CPU TIME: 15410.017048 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.138969 s ] [ CPU TIME: 15410.041552 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.3220573067665100E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9374783859 0.027589 0.199E-01
2 -228.9862919229 0.033155 0.156E-02
3 -228.9869046385 0.032075 0.581E-04
4 -228.9869751923 0.032231 0.944E-06
5 -228.9869770710 0.032227 0.188E-07
6 -228.9869771071 0.032221 0.357E-09
7 -228.9869771078 0.032221 0.615E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.733212 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.236169 s ] [ CPU TIME: 15416.701853 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.733212 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.236586 s ] [ CPU TIME: 15416.731238 s ] <<<<< ..
* Energy of state 1 -228.9869771078373
* S^2 of state 1 0.3222128543233175E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.733372 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.328887 s ] [ CPU TIME: 15421.832138 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 8.733372 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.329273 s ] [ CPU TIME: 15421.859441 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 59
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9869771078373
.. >>>>> [ RES MEM : 8.730354 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.340311 s ] [ CPU TIME: 15422.627153 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 8.730354 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.340703 s ] [ CPU TIME: 15422.654671 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4772857427597046E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6564720946 0.630E-03 3.0335283311 0.1740067076 32.2217
4 -229.6569721265 0.702E-03 3.0363458456 0.1741043070 33.2528
5 -229.6568223054 0.552E-03 3.0352326794 0.1740877534 36.9138
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.731403 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 303.924058 s ] [ CPU TIME: 17985.912249 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 8.731403 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 303.924453 s ] [ CPU TIME: 17985.936294 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 59
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3291620006571093
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98697711
# PT2 -0.66984520 0.00055242
# rPT2 -0.57052396 0.00047051
#
# E+PT2 -229.65682231 0.00055242
# E+rPT2 -229.55750107 0.00047051
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.222128543233175E-002
E = -228.986977107837
Variance = 3.03523267944884
PT norm = 0.417238245320142
PT2 = -0.669845197569430
rPT2 = -0.570523962671194
E+PT2 = -229.656822305407 +/- 5.524248246837784E-004
E+rPT2 = -229.557501070508 +/- 4.705140847469635E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.437642992751
Vee = 239.394044843884
Vecp = 0.000000000000000E+000
T = 228.948391262241
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6167 -229.60773294
-0.6566 -229.61784248
-0.6892 -229.62466903
-0.7185 -229.63202542
-0.7408 -229.63882912
-0.7573 -229.64238537
-0.7731 -229.64490741
=========== ===================
* Number of unique alpha determinants 591
* Number of unique beta determinants 590
.. >>>>> [ RES MEM : 8.731815 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.029062 s ] [ CPU TIME: 17992.579035 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5900710821151733E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9870035588 0.032190 0.214E-01
2 -229.0430875634 0.038630 0.167E-02
3 -229.0438566802 0.037511 0.677E-04
4 -229.0439447783 0.037864 0.130E-05
5 -229.0439474876 0.037878 0.369E-07
6 -229.0439475624 0.037876 0.786E-09
7 -229.0439475642 0.037876 0.167E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.733974 GB ] [ VIRT MEM : 14.395584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.077438 s ] [ CPU TIME: 17995.926636 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.733974 GB ] [ VIRT MEM : 14.395584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.077840 s ] [ CPU TIME: 17995.955897 s ] <<<<< ..
* Energy of state 1 -229.0439475641669
* S^2 of state 1 0.3787616457599306E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.209321 s ] [ CPU TIME: 18002.433513 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.209720 s ] [ CPU TIME: 18002.461638 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0439475641669
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.219021 s ] [ CPU TIME: 18003.109163 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.219413 s ] [ CPU TIME: 18003.136383 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7265467643737793E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6393713591 0.159E-02 2.8496874008 0.1448302284 57.5848
7 -229.6391540590 0.471E-03 2.8484071847 0.1447917195 61.9746
8 -229.6393472275 0.441E-03 2.8502363640 0.1448037532 68.6799
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.735867 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.195011 s ] [ CPU TIME: 22679.308732 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 8.735867 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.195406 s ] [ CPU TIME: 22679.333326 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 77
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3931284829640186
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.04394756
# PT2 -0.59539966 0.00044114
# rPT2 -0.52008885 0.00038534
#
# E+PT2 -229.63934723 0.00044114
# E+rPT2 -229.56403641 0.00038534
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.787616457599306E-002
E = -229.043947564167
Variance = 2.85023636404320
PT norm = 0.380530883321600
PT2 = -0.595399663310130
rPT2 = -0.520088846377259
E+PT2 = -229.639347227477 +/- 4.411359506152892E-004
E+rPT2 = -229.564036410544 +/- 3.853376173837985E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.437754533912
Vee = 239.307829426061
Vecp = 0.000000000000000E+000
T = 228.977747764896
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5705 -229.63142909
-0.6167 -229.62094603
-0.6566 -229.62198927
-0.6892 -229.62493253
-0.7185 -229.62939552
-0.7408 -229.63416065
-0.7573 -229.63706383
=========== ===================
* Number of unique alpha determinants 1024
* Number of unique beta determinants 1025
.. >>>>> [ RES MEM : 8.736507 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.262301 s ] [ CPU TIME: 22683.596820 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1104352623224258E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0440175216 0.037847 0.223E-01
2 -229.1073693041 0.035922 0.157E-02
3 -229.1082554690 0.034496 0.798E-04
4 -229.1083612184 0.034732 0.175E-05
5 -229.1083646631 0.034734 0.724E-07
6 -229.1083647955 0.034725 0.228E-08
7 -229.1083648002 0.034726 0.559E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.742447 GB ] [ VIRT MEM : 14.399044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.327126 s ] [ CPU TIME: 22688.137404 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.741386 GB ] [ VIRT MEM : 14.396744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.327750 s ] [ CPU TIME: 22688.182733 s ] <<<<< ..
* Energy of state 1 -229.1083648001895
* S^2 of state 1 0.3472550438209854E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.741402 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.541743 s ] [ CPU TIME: 22697.624094 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 8.741402 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.542144 s ] [ CPU TIME: 22697.652904 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1083648001895
.. >>>>> [ RES MEM : 8.742027 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.550585 s ] [ CPU TIME: 22698.249649 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 8.742027 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 373.550978 s ] [ CPU TIME: 22698.277711 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1225062847137451
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6262129720 0.995E-03 2.6394536289 0.1166586191 115.5414
14 -229.6260775952 0.240E-03 2.6369478667 0.1166741900 118.1759
15 -229.6259907455 0.231E-03 2.6363810598 0.1166632010 122.5737
16 -229.6260908120 0.234E-03 2.6370885341 0.1166785682 126.2910
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.841839 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.880724 s ] [ CPU TIME: 31744.334770 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 8.841839 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.881153 s ] [ CPU TIME: 31744.365800 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4639855741856925
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.10836480
# PT2 -0.51772601 0.00023413
# rPT2 -0.46363029 0.00020966
#
# E+PT2 -229.62609081 0.00023413
# E+rPT2 -229.57199509 0.00020966
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.472550438209854E-002
E = -229.108364800189
Variance = 2.63708853409067
PT norm = 0.341582447216161
PT2 = -0.517726011815542
rPT2 = -0.463630293029323
E+PT2 = -229.626090812005 +/- 2.341272390196389E-004
E+rPT2 = -229.571995093219 +/- 2.096639495708702E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.432837508192
Vee = 239.207357164710
Vecp = 0.000000000000000E+000
T = 229.008885764504
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5201 -229.63735076
-0.5705 -229.63481413
-0.6167 -229.62827552
-0.6566 -229.62704642
-0.6892 -229.62788960
-0.7185 -229.63029654
-0.7408 -229.63335504
=========== ===================
* Number of unique alpha determinants 1781
* Number of unique beta determinants 1781
.. >>>>> [ RES MEM : 8.843113 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.956749 s ] [ CPU TIME: 31749.669417 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.2087812870740891E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1083818717 0.034725 0.214E-01
2 -229.1755362730 0.030965 0.128E-02
3 -229.1764961676 0.029818 0.101E-03
4 -229.1766212632 0.030020 0.314E-05
5 -229.1766265759 0.030021 0.197E-06
6 -229.1766269387 0.030013 0.786E-08
7 -229.1766269553 0.030012 0.343E-09
8 -229.1766269561 0.030012 0.130E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.854446 GB ] [ VIRT MEM : 14.500362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.117516 s ] [ CPU TIME: 31761.149568 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.851715 GB ] [ VIRT MEM : 14.495773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.118348 s ] [ CPU TIME: 31761.210067 s ] <<<<< ..
* Energy of state 1 -229.1766269560631
* S^2 of state 1 0.3001189343387325E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.849567 GB ] [ VIRT MEM : 14.493057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.658054 s ] [ CPU TIME: 31788.161164 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 8.849567 GB ] [ VIRT MEM : 14.493057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.658491 s ] [ CPU TIME: 31788.192845 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.1766269560631
.. >>>>> [ RES MEM : 8.846939 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.667552 s ] [ CPU TIME: 31788.843105 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 8.846939 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.667967 s ] [ CPU TIME: 31788.873331 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10587
* Number of fragmented tasks 347
* Number of threads for PT2 72
* Memory (Gb) 0.2222455322742462
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6160969682 0.589E-03 2.3917537467 0.0913316999 114.5550
8 -229.6167346429 0.428E-03 2.3978425055 0.0913925861 117.2712
9 -229.6169520736 0.500E-03 2.4010570758 0.0913738602 128.6165
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.004078 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.175640 s ] [ CPU TIME: 41576.139410 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 9.004078 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.176058 s ] [ CPU TIME: 41576.169850 s ] <<<<< ..
* Number of selectors 10240
* 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 0.5378735521753327
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.17662696
# PT2 -0.44032512 0.00050039
# rPT2 -0.40345947 0.00045849
#
# E+PT2 -229.61695207 0.00050039
# E+rPT2 -229.58008642 0.00045849
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.001189343387325E-002
E = -229.176626956063
Variance = 2.40105707583223
PT norm = 0.302281094738255
PT2 = -0.440325117499553
rPT2 = -0.403459468421090
E+PT2 = -229.616952073563 +/- 5.003873397270396E-004
E+rPT2 = -229.580086424484 +/- 4.584930590318179E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.437096445811
Vee = 239.106680040198
Vecp = 0.000000000000000E+000
T = 229.045559670761
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4636 -229.63434070
-0.5201 -229.63565585
-0.5705 -229.63487757
-0.6167 -229.63108486
-0.6566 -229.62976838
-0.6892 -229.62989128
-0.7185 -229.63124391
=========== ===================
* Number of unique alpha determinants 3119
* Number of unique beta determinants 3120
.. >>>>> [ RES MEM : 9.006138 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.299785 s ] [ CPU TIME: 41584.881017 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3985065594315529E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1766591886 0.030018 0.188E-01
2 -229.2429815360 0.024300 0.999E-03
3 -229.2439254286 0.023455 0.108E-03
4 -229.2440586083 0.023589 0.261E-05
5 -229.2440643470 0.023584 0.163E-06
6 -229.2440646722 0.023576 0.886E-08
7 -229.2440646912 0.023575 0.553E-09
8 -229.2440646923 0.023575 0.248E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.025131 GB ] [ VIRT MEM : 14.653809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.750825 s ] [ CPU TIME: 41617.252835 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.016979 GB ] [ VIRT MEM : 14.639938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 637.752467 s ] [ CPU TIME: 41617.371180 s ] <<<<< ..
* Energy of state 1 -229.2440646923496
* S^2 of state 1 0.2357490408333245E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.011219 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 638.300291 s ] [ CPU TIME: 41639.059363 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 9.011219 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 638.300757 s ] [ CPU TIME: 41639.092878 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.2440646923496
.. >>>>> [ RES MEM : 9.015141 GB ] [ VIRT MEM : 14.635563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 638.314719 s ] [ CPU TIME: 41640.095265 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 9.015141 GB ] [ VIRT MEM : 14.635563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 638.315150 s ] [ CPU TIME: 41640.126800 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21194
* Number of fragmented tasks 357
* Number of threads for PT2 72
* Memory (Gb) 0.4216868340969085
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6131213840 0.193E-02 2.1554665964 0.0704138138 151.1675
8 -229.6115867244 0.899E-03 2.1434888620 0.0702553710 160.1223
9 -229.6109307597 0.974E-03 2.1390692895 0.0701505218 170.9463
12 -229.6107326778 0.742E-03 2.1358472377 0.0701761602 188.7403
13 -229.6109604051 0.718E-03 2.1378631559 0.0701963891 203.7714
14 -229.6114482173 0.739E-03 2.1413400265 0.0702666930 224.2328
18 -229.6113858779 0.657E-03 2.1408027760 0.0702572998 240.4788
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.195686 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890.000099 s ] [ CPU TIME: 59695.973475 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 9.195686 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890.000553 s ] [ CPU TIME: 59696.006154 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6100953612375624
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.24406469
# PT2 -0.36732119 0.00065703
# rPT2 -0.34320830 0.00061390
#
# E+PT2 -229.61138588 0.00065703
# E+rPT2 -229.58727299 0.00061390
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.357490408333245E-002
E = -229.244064692350
Variance = 2.14080277599700
PT norm = 0.265060936014814
PT2 = -0.367321185556197
rPT2 = -0.343208297317363
E+PT2 = -229.611385877906 +/- 6.570336498838788E-004
E+rPT2 = -229.587272989667 +/- 6.139025167181903E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.452138513771
Vee = 239.014888427914
Vecp = 0.000000000000000E+000
T = 229.084955614719
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4035 -229.62820977
-0.4636 -229.63096752
-0.5201 -229.63278682
-0.5705 -229.63304739
-0.6167 -229.63103323
-0.6566 -229.63017675
-0.6892 -229.63020774
=========== ===================
* Number of unique alpha determinants 5649
* Number of unique beta determinants 5648
.. >>>>> [ RES MEM : 9.200565 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 890.236960 s ] [ CPU TIME: 59712.882292 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7719568163156509E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2440682405 0.023578 0.153E-01
2 -229.3054354334 0.017176 0.708E-03
3 -229.3063725709 0.016637 0.119E-03
4 -229.3065073870 0.016764 0.285E-05
5 -229.3065145194 0.016766 0.197E-06
6 -229.3065149412 0.016761 0.112E-07
7 -229.3065149674 0.016760 0.616E-09
8 -229.3065149690 0.016760 0.403E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.235298 GB ] [ VIRT MEM : 14.805088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891.593348 s ] [ CPU TIME: 59810.299475 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.218910 GB ] [ VIRT MEM : 14.777248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 891.596142 s ] [ CPU TIME: 59810.500861 s ] <<<<< ..
* Energy of state 1 -229.3065149689926
* S^2 of state 1 0.1676042243388065E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.206879 GB ] [ VIRT MEM : 14.759480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 892.480894 s ] [ CPU TIME: 59844.429654 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 9.206879 GB ] [ VIRT MEM : 14.759480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 892.481395 s ] [ CPU TIME: 59844.465230 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.3065149689926
.. >>>>> [ RES MEM : 9.217926 GB ] [ VIRT MEM : 14.769268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 892.504195 s ] [ CPU TIME: 59846.102713 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 9.217926 GB ] [ VIRT MEM : 14.769268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 892.504689 s ] [ CPU TIME: 59846.138569 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 51065
* Number of fragmented tasks 8806
* Number of threads for PT2 72
* Memory (Gb) 0.8205694377422332
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6100014080 0.178E-02 1.8927198160 0.0536594103 182.2602
8 -229.6096286435 0.798E-03 1.8906961610 0.0535531964 205.1941
9 -229.6095356856 0.609E-03 1.8904582340 0.0535381553 231.7744
11 -229.6096176234 0.465E-03 1.8911954955 0.0535574981 237.7181
12 -229.6098550945 0.489E-03 1.8936782402 0.0535733111 257.4569
13 -229.6097263083 0.467E-03 1.8923729131 0.0535618591 261.9601
14 -229.6096894292 0.434E-03 1.8914620394 0.0535759993 272.6980
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.910763 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1165.463570 s ] [ CPU TIME: 79423.777918 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 9.910763 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1165.464050 s ] [ CPU TIME: 79423.812422 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6756696686749257
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30651497
# PT2 -0.30317446 0.00043368
# rPT2 -0.28775756 0.00041163
#
# E+PT2 -229.60968943 0.00043368
# E+rPT2 -229.59427253 0.00041163
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.676042243388065E-002
E = -229.306514968993
Variance = 1.89146203941882
PT norm = 0.231464898590599
PT2 = -0.303174460220198
rPT2 = -0.287757561322117
E+PT2 = -229.609689429213 +/- 4.336828866924833E-004
E+rPT2 = -229.594272530315 +/- 4.116294287161430E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.493982457798
Vee = 238.955486460545
Vecp = 0.000000000000000E+000
T = 229.123751249471
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3432 -229.63059614
-0.4035 -229.62947076
-0.4636 -229.63056764
-0.5201 -229.63178593
-0.5705 -229.63215953
-0.6167 -229.63094616
-0.6566 -229.63036157
=========== ===================
* Number of unique alpha determinants 10331
* Number of unique beta determinants 10328
.. >>>>> [ RES MEM : 9.920082 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1166.095965 s ] [ CPU TIME: 79469.131563 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1503715664148331
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3065155889 0.016759 0.114E-01
2 -229.3583880172 0.011299 0.454E-03
3 -229.3593035074 0.011025 0.102E-03
4 -229.3594082290 0.011115 0.356E-05
5 -229.3594169631 0.011113 0.230E-06
6 -229.3594175356 0.011110 0.154E-07
7 -229.3594175753 0.011110 0.923E-09
8 -229.3594175781 0.011110 0.638E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.984844 GB ] [ VIRT MEM : 15.480579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1170.670337 s ] [ CPU TIME: 79797.665709 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.951870 GB ] [ VIRT MEM : 15.424908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1170.675108 s ] [ CPU TIME: 79798.009056 s ] <<<<< ..
* Energy of state 1 -229.3594175780977
* S^2 of state 1 0.1111040911605222E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.921829 GB ] [ VIRT MEM : 15.389664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1172.224672 s ] [ CPU TIME: 79849.596189 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 9.921829 GB ] [ VIRT MEM : 15.389664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1172.225267 s ] [ CPU TIME: 79849.639316 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.3594175780977
.. >>>>> [ RES MEM : 9.942085 GB ] [ VIRT MEM : 15.410179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1172.264531 s ] [ CPU TIME: 79852.458507 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 9.942085 GB ] [ VIRT MEM : 15.410179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1172.265099 s ] [ CPU TIME: 79852.499895 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 109702
* Number of fragmented tasks 12385
* Number of threads for PT2 72
* Memory (Gb) 1.618334645032883
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6080377951 0.110E-02 1.6317582379 0.0413888028 213.7246
5 -229.6076599346 0.754E-03 1.6304894192 0.0412983972 223.9781
6 -229.6079923977 0.760E-03 1.6317451585 0.0413771437 233.0131
7 -229.6085075094 0.830E-03 1.6360626180 0.0414428490 265.3876
8 -229.6092605054 0.106E-02 1.6419104852 0.0415550265 318.9040
10 -229.6091259917 0.892E-03 1.6417687456 0.0415313963 337.6071
11 -229.6094250280 0.830E-03 1.6432432824 0.0415804545 340.1976
12 -229.6096536058 0.791E-03 1.6452881859 0.0416080213 355.1833
13 -229.6093134113 0.805E-03 1.6426054793 0.0415587251 369.4010
14 -229.6092383199 0.748E-03 1.6419783321 0.0415518801 383.3541
15 -229.6091337407 0.734E-03 1.6410730953 0.0415437875 423.9914
17 -229.6087497652 0.705E-03 1.6396618144 0.0414626236 446.8681
18 -229.6088081345 0.666E-03 1.6401367276 0.0414739518 461.2656
19 -229.6088256844 0.630E-03 1.6406038595 0.0414680542 476.7795
20 -229.6089394409 0.635E-03 1.6412856511 0.0414895480 513.7852
23 -229.6090339272 0.533E-03 1.6428030426 0.0414889705 531.0943
24 -229.6089430629 0.519E-03 1.6421304992 0.0414743620 540.2881
25 -229.6088598743 0.504E-03 1.6419863824 0.0414530282 543.4761
26 -229.6089928604 0.465E-03 1.6428406561 0.0414747069 563.9853
27 -229.6090340911 0.449E-03 1.6434585985 0.0414699402 589.7493
28 -229.6091320412 0.444E-03 1.6447013195 0.0414754359 613.0111
29 -229.6091724997 0.413E-03 1.6448480644 0.0414842026 623.4240
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.599472 GB ] [ VIRT MEM : 15.892624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1820.225675 s ] [ CPU TIME: 126343.006592 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 10.599472 GB ] [ VIRT MEM : 15.892624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1820.226259 s ] [ CPU TIME: 126343.049271 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7312149711461546
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.35941758
# PT2 -0.24975492 0.00041264
# rPT2 -0.23980673 0.00039621
#
# E+PT2 -229.60917250 0.00041264
# E+rPT2 -229.59922431 0.00039621
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.111040911605222E-002
E = -229.359417578098
Variance = 1.64484806442808
PT norm = 0.203676710985907
PT2 = -0.249754921572942
rPT2 = -0.239806730577301
E+PT2 = -229.609172499671 +/- 4.126428795964624E-004
E+rPT2 = -229.599224308675 +/- 3.962065661361961E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.528486795056
Vee = 238.891624404543
Vecp = 0.000000000000000E+000
T = 229.169215033625
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2878 -229.62398863
-0.3432 -229.62721838
-0.4035 -229.62782294
-0.4636 -229.62898937
-0.5201 -229.63015670
-0.5705 -229.63069849
-0.6167 -229.63003171
=========== ===================
* Number of unique beta determinants 19431
* Number of unique alpha determinants 19435
.. >>>>> [ RES MEM : 10.592014 GB ] [ VIRT MEM : 15.880005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1822.806548 s ] [ CPU TIME: 126528.124090 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2956763058900833
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3594189755 0.011110 0.787E-02
2 -229.3999943895 0.007157 0.319E-03
3 -229.4008732284 0.007043 0.697E-04
4 -229.4009543405 0.007104 0.479E-05
5 -229.4009646441 0.007116 0.413E-06
6 -229.4009656455 0.007119 0.328E-07
7 -229.4009657443 0.007122 0.317E-08
8 -229.4009657538 0.007123 0.288E-09
9 -229.4009657548 0.007123 0.289E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.791767 GB ] [ VIRT MEM : 16.096462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1844.782984 s ] [ CPU TIME: 128098.753306 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.718586 GB ] [ VIRT MEM : 15.985615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1844.793444 s ] [ CPU TIME: 128099.505246 s ] <<<<< ..
* Energy of state 1 -229.4009657547833
* S^2 of state 1 0.7123027130826926E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.617191 GB ] [ VIRT MEM : 15.881107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1847.658963 s ] [ CPU TIME: 128171.073938 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 10.617191 GB ] [ VIRT MEM : 15.881107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1847.659776 s ] [ CPU TIME: 128171.132758 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.4009657547833
.. >>>>> [ RES MEM : 10.645077 GB ] [ VIRT MEM : 15.909214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1847.733773 s ] [ CPU TIME: 128176.446505 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 10.645077 GB ] [ VIRT MEM : 15.909214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1847.734563 s ] [ CPU TIME: 128176.503721 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 218978
* Number of fragmented tasks 15970
* Number of threads for PT2 72
* Memory (Gb) 3.213865059614181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6097705887 0.151E-02 1.4247375209 0.0333067448 255.8303
4 -229.6092252579 0.134E-02 1.4221773530 0.0332183329 344.9863
5 -229.6098734451 0.132E-02 1.4305414204 0.0332576286 359.6133
6 -229.6098357748 0.113E-02 1.4278875591 0.0333239769 428.7863
7 -229.6101316552 0.961E-03 1.4336361057 0.0332814637 442.3086
8 -229.6097046108 0.938E-03 1.4297780674 0.0332371587 523.1803
10 -229.6087105796 0.110E-02 1.4216282120 0.0331174412 524.2577
11 -229.6087274905 0.993E-03 1.4225281783 0.0330982933 555.0366
12 -229.6089670961 0.875E-03 1.4253635184 0.0331264712 595.6733
14 -229.6091269600 0.828E-03 1.4262531603 0.0331555368 625.5403
15 -229.6090786750 0.771E-03 1.4246762793 0.0331791638 665.5333
16 -229.6087664631 0.781E-03 1.4222298164 0.0331371629 669.7853
17 -229.6090550290 0.789E-03 1.4254317306 0.0331642151 681.8963
18 -229.6090595510 0.743E-03 1.4255772106 0.0331624014 712.5833
19 -229.6090647961 0.672E-03 1.4249606331 0.0331786162 776.9893
22 -229.6094567345 0.643E-03 1.4292338205 0.0332009872 805.2975
24 -229.6093990433 0.574E-03 1.4298710309 0.0331743013 834.7057
25 -229.6094199989 0.551E-03 1.4301775881 0.0331710471 844.9741
26 -229.6093515388 0.533E-03 1.4296451923 0.0331631079 916.2763
28 -229.6094008891 0.560E-03 1.4297163034 0.0331790809 930.6723
29 -229.6095237843 0.554E-03 1.4306440666 0.0332000911 989.4300
30 -229.6095394076 0.528E-03 1.4311176026 0.0331932710 1010.3513
32 -229.6092330566 0.539E-03 1.4282535813 0.0331584855 1018.6815
33 -229.6091063365 0.527E-03 1.4272095163 0.0331451135 1098.3633
34 -229.6090302052 0.516E-03 1.4267725587 0.0331325790 1134.1885
38 -229.6088641762 0.470E-03 1.4248786479 0.0331205994 1143.5443
39 -229.6089376122 0.463E-03 1.4249942398 0.0331407083 1153.3397
40 -229.6089519416 0.452E-03 1.4248224969 0.0331474587 1154.6824
41 -229.6090337614 0.448E-03 1.4257412804 0.0331541443 1243.8356
43 -229.6089276277 0.440E-03 1.4247550683 0.0331435719 1269.1863
44 -229.6089304432 0.430E-03 1.4246837259 0.0331464454 1292.7323
46 -229.6089922070 0.411E-03 1.4253367815 0.0331492217 1313.5073
47 -229.6089945447 0.403E-03 1.4254218304 0.0331471359 1330.2431
50 -229.6091158903 0.376E-03 1.4267019708 0.0331552356 1393.5766
52 -229.6090703515 0.365E-03 1.4258836275 0.0331586020 1405.7410
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.405186 GB ] [ VIRT MEM : 17.115452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3254.150035 s ] [ CPU TIME: 229087.614157 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 12.405186 GB ] [ VIRT MEM : 17.115452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3254.150840 s ] [ CPU TIME: 229087.671465 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7750326598781910
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.40096575
# PT2 -0.20810460 0.00036474
# rPT2 -0.20142561 0.00035303
#
# E+PT2 -229.60907035 0.00036474
# E+rPT2 -229.60239136 0.00035303
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 7.123027130826926E-003
E = -229.400965754783
Variance = 1.42588362747232
PT norm = 0.182095035613465
PT2 = -0.208104596717451
rPT2 = -0.201425605241628
E+PT2 = -229.609070351501 +/- 3.647363842768916E-004
E+rPT2 = -229.602391360025 +/- 3.530303900800627E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.558017179929
Vee = 238.840042883609
Vecp = 0.000000000000000E+000
T = 229.208778762747
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2398 -229.61901217
-0.2878 -229.62157293
-0.3432 -229.62448484
-0.4035 -229.62573230
-0.4636 -229.62705421
-0.5201 -229.62826752
-0.5705 -229.62895217
=========== ===================
* Number of unique beta determinants 38063
* Number of unique alpha determinants 38143
.. >>>>> [ RES MEM : 12.210995 GB ] [ VIRT MEM : 16.916683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3265.176980 s ] [ CPU TIME: 229879.221114 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5882993042469025
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4009663010 0.007123 0.510E-02
2 -229.4302037001 0.004862 0.232E-03
3 -229.4310075339 0.004815 0.353E-04
4 -229.4310760743 0.004846 0.604E-05
5 -229.4310864971 0.004858 0.990E-06
6 -229.4310883547 0.004861 0.934E-07
7 -229.4310886552 0.004864 0.104E-07
8 -229.4310886885 0.004865 0.957E-09
9 -229.4310886918 0.004865 0.100E-09
10 -229.4310886921 0.004865 0.117E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.568295 GB ] [ VIRT MEM : 17.334187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3374.289258 s ] [ CPU TIME: 237660.887682 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.260757 GB ] [ VIRT MEM : 16.966499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3374.341244 s ] [ CPU TIME: 237664.621235 s ] <<<<< ..
* Energy of state 1 -229.4310886920963
* S^2 of state 1 0.4864913266398860E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.220970 GB ] [ VIRT MEM : 16.923744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3379.889716 s ] [ CPU TIME: 237772.639648 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 12.220970 GB ] [ VIRT MEM : 16.923744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3379.890907 s ] [ CPU TIME: 237772.725570 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.4310886920963
.. >>>>> [ RES MEM : 12.296017 GB ] [ VIRT MEM : 17.002361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3380.064820 s ] [ CPU TIME: 237785.214612 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 12.296017 GB ] [ VIRT MEM : 17.002361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3380.066001 s ] [ CPU TIME: 237785.299933 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 419716
* Number of fragmented tasks 18900
* Number of threads for PT2 72
* Memory (Gb) 6.404925888776779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6114402368 0.552E-03 1.2829329460 0.0278152573 555.3151
4 -229.6112575692 0.421E-03 1.2797200631 0.0278015021 595.7963
5 -229.6100060839 0.142E-02 1.2664262532 0.0277091804 796.0210
7 -229.6092669388 0.173E-02 1.2577883797 0.0276447951 817.6554
10 -229.6089003014 0.145E-02 1.2520237823 0.0276361323 843.1943
11 -229.6090694378 0.132E-02 1.2528921909 0.0276642271 876.4943
12 -229.6089520526 0.121E-02 1.2504853004 0.0276808656 929.9839
13 -229.6089184195 0.111E-02 1.2513378929 0.0276549556 1076.3123
14 -229.6089378247 0.103E-02 1.2507140913 0.0276745977 1101.5872
15 -229.6088899199 0.942E-03 1.2505318022 0.0276579070 1133.5763
18 -229.6089406690 0.790E-03 1.2496670003 0.0276823538 1198.6263
19 -229.6090752038 0.741E-03 1.2500000951 0.0277253813 1219.7958
20 -229.6090370821 0.704E-03 1.2505278587 0.0277015039 1274.5556
22 -229.6087732856 0.631E-03 1.2485111505 0.0276662513 1355.2244
24 -229.6089616281 0.603E-03 1.2500837097 0.0276923533 1370.7101
27 -229.6090389457 0.560E-03 1.2508377274 0.0276969191 1629.7343
32 -229.6093472641 0.516E-03 1.2535436856 0.0277352146 1759.0822
34 -229.6095772718 0.494E-03 1.2552510818 0.0277668604 1800.7363
35 -229.6096005417 0.456E-03 1.2550480710 0.0277794361 1862.1163
38 -229.6095489557 0.430E-03 1.2544023529 0.0277766624 1882.9766
40 -229.6097001801 0.425E-03 1.2553803501 0.0277984403 1905.9013
41 -229.6096282710 0.421E-03 1.2547045306 0.0277896031 2000.6013
42 -229.6095503820 0.418E-03 1.2540829525 0.0277773270 2350.4643
58 -229.6097450523 0.354E-03 1.2549832310 0.0278153229 2411.0188
59 -229.6097563084 0.335E-03 1.2550748521 0.0278168903 2412.4279
60 -229.6097058306 0.333E-03 1.2545779921 0.0278111095 2635.5358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.117435 GB ] [ VIRT MEM : 20.085648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6017.097546 s ] [ CPU TIME: 426978.134414 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 16.117435 GB ] [ VIRT MEM : 20.085648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6017.098623 s ] [ CPU TIME: 426978.212679 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8064285078652442
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.43108869
# PT2 -0.17863240 0.00030530
# rPT2 -0.17379825 0.00029704
#
# E+PT2 -229.60972109 0.00030530
# E+rPT2 -229.60488695 0.00029704
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.864913266398860E-003
E = -229.431088692096
Variance = 1.25458980470710
PT norm = 0.166777419430299
PT2 = -0.178632401538825
rPT2 = -0.173798253919141
E+PT2 = -229.609721093635 +/- 3.053021754182815E-004
E+rPT2 = -229.604886946015 +/- 2.970400921015452E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.571547279040
Vee = 238.792122945946
Vecp = 0.000000000000000E+000
T = 229.240105862208
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2014 -229.62058619
-0.2398 -229.61971268
-0.2878 -229.62106288
-0.3432 -229.62327124
-0.4035 -229.62451322
-0.4636 -229.62577325
-0.5201 -229.62692675
=========== ===================
* Number of unique beta determinants 76905
* Number of unique alpha determinants 77253
.. >>>>> [ RES MEM : 16.000683 GB ] [ VIRT MEM : 19.957195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6063.136271 s ] [ CPU TIME: 430235.576604 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.180367104709148
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4310888038 0.004865 0.310E-02
2 -229.4497946502 0.003718 0.177E-03
3 -229.4504565467 0.003738 0.218E-04
4 -229.4505321131 0.003767 0.644E-05
5 -229.4505474498 0.003781 0.126E-05
6 -229.4505509796 0.003794 0.355E-06
7 -229.4505518063 0.003803 0.359E-07
8 -229.4505519337 0.003804 0.502E-08
9 -229.4505519515 0.003803 0.703E-09
10 -229.4505519540 0.003803 0.105E-09
11 -229.4505519544 0.003803 0.164E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.751488 GB ] [ VIRT MEM : 20.800976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6557.816018 s ] [ CPU TIME: 465360.586625 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.107079 GB ] [ VIRT MEM : 20.067078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6557.902720 s ] [ CPU TIME: 465366.534586 s ] <<<<< ..
* Energy of state 1 -229.4505519544271
* S^2 of state 1 0.3803143713824979E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.953159 GB ] [ VIRT MEM : 19.907383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6568.740707 s ] [ CPU TIME: 465545.295012 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 15.953159 GB ] [ VIRT MEM : 19.907383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6568.742629 s ] [ CPU TIME: 465545.429550 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.4505519544271
.. >>>>> [ RES MEM : 16.109344 GB ] [ VIRT MEM : 20.064621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6569.130034 s ] [ CPU TIME: 465572.796451 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 16.109344 GB ] [ VIRT MEM : 20.064621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6569.131908 s ] [ CPU TIME: 465572.931652 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 838114
* Number of fragmented tasks 21062
* Number of threads for PT2 72
* Memory (Gb) 12.78708426900208
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6119901782 0.293E-02 1.1580618764 0.0246618515 939.7118
4 -229.6116269586 0.202E-02 1.1525521804 0.0246457317 943.5957
5 -229.6101950044 0.225E-02 1.1402471281 0.0244828662 1059.1195
6 -229.6095763608 0.189E-02 1.1338372390 0.0244430163 1225.0148
7 -229.6102547050 0.173E-02 1.1377033215 0.0245713148 1487.3877
8 -229.6097174491 0.151E-02 1.1335904971 0.0245020162 1613.3186
12 -229.6110001649 0.129E-02 1.1432658137 0.0246882563 1910.5682
17 -229.6111391901 0.103E-02 1.1433119809 0.0247136072 2001.7237
18 -229.6110760280 0.976E-03 1.1433776884 0.0247015973 2062.0038
19 -229.6108098824 0.925E-03 1.1403622466 0.0246886208 2131.8518
20 -229.6107482658 0.879E-03 1.1397416386 0.0246794707 2156.5737
22 -229.6107750212 0.830E-03 1.1401512688 0.0246741964 2186.0228
23 -229.6104267787 0.867E-03 1.1372697399 0.0246260811 2244.4297
24 -229.6105807189 0.844E-03 1.1377475160 0.0246605870 2371.7247
25 -229.6105441432 0.801E-03 1.1379892750 0.0246401990 2410.9756
26 -229.6106938063 0.784E-03 1.1394217150 0.0246558344 2467.1477
27 -229.6107206151 0.755E-03 1.1391384626 0.0246650071 2573.2847
28 -229.6107264604 0.727E-03 1.1393898471 0.0246602761 2655.4637
29 -229.6108998815 0.723E-03 1.1409300130 0.0246807707 2708.3357
30 -229.6109557200 0.673E-03 1.1411458524 0.0246903452 2796.3317
32 -229.6109488180 0.624E-03 1.1409988068 0.0246910998 2972.4158
34 -229.6106498809 0.623E-03 1.1387146238 0.0246477843 3117.4826
35 -229.6107487125 0.613E-03 1.1396708870 0.0246593327 3158.1808
37 -229.6106830819 0.573E-03 1.1388944841 0.0246557986 3203.5807
38 -229.6108862350 0.594E-03 1.1408896830 0.0246754193 3327.2099
41 -229.6107663675 0.561E-03 1.1396948961 0.0246618922 3517.5767
43 -229.6107259759 0.541E-03 1.1394703567 0.0246524882 3539.8028
45 -229.6107501672 0.518E-03 1.1399762857 0.0246497645 3616.2998
46 -229.6106621735 0.518E-03 1.1387698191 0.0246506477 3677.7404
47 -229.6106558539 0.507E-03 1.1387101683 0.0246502677 3872.2360
49 -229.6107327120 0.505E-03 1.1390289911 0.0246664238 3884.6092
52 -229.6106625255 0.452E-03 1.1387480292 0.0246548404 4202.0406
59 -229.6104599560 0.397E-03 1.1364909752 0.0246430387 4217.2337
61 -229.6105381253 0.388E-03 1.1370698934 0.0246531322 4280.8188
63 -229.6104258215 0.359E-03 1.1363411503 0.0246374198 4374.2419
65 -229.6103857219 0.349E-03 1.1363136544 0.0246279773 4413.7738
68 -229.6103622867 0.335E-03 1.1360107008 0.0246258417 4444.8768
69 -229.6104047608 0.333E-03 1.1364784189 0.0246299375 4602.1168
70 -229.6104572702 0.332E-03 1.1370917876 0.0246335964 4634.3750
71 -229.6105647859 0.332E-03 1.1379875800 0.0246474783 4733.8008
74 -229.6105692839 0.333E-03 1.1381532245 0.0246460205 4891.8048
80 -229.6106362320 0.314E-03 1.1394500581 0.0246444047 4960.6328
81 -229.6106175195 0.310E-03 1.1393675986 0.0246406354 4963.9067
84 -229.6106894060 0.306E-03 1.1399707937 0.0246483692 5008.1451
85 -229.6106351281 0.308E-03 1.1394884164 0.0246419379 5106.6588
86 -229.6106769508 0.307E-03 1.1399102242 0.0246467606 5305.0927
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.751541 GB ] [ VIRT MEM : 21.027313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11877.131645 s ] [ CPU TIME: 846364.537516 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 17.751541 GB ] [ VIRT MEM : 21.027313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11877.133525 s ] [ CPU TIME: 846364.672884 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8263221792243254
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.45055195
# PT2 -0.16012500 0.00030686
# rPT2 -0.15627336 0.00029948
#
# E+PT2 -229.61067695 0.00030686
# E+rPT2 -229.60682532 0.00029948
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.803143713824979E-003
E = -229.450551954427
Variance = 1.13991022418847
PT norm = 0.156992867866944
PT2 = -0.160124996390994
rPT2 = -0.156273364201445
E+PT2 = -229.610676950818 +/- 3.068595022743165E-004
E+rPT2 = -229.606825318628 +/- 2.994783315435292E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.579847673765
Vee = 238.759558490200
Vecp = 0.000000000000000E+000
T = 229.261507450349
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1738 -229.62411022
-0.2014 -229.62197375
-0.2398 -229.62069661
-0.2878 -229.62132851
-0.3432 -229.62296220
-0.4035 -229.62402522
-0.4636 -229.62513840
=========== ===================
* Number of unique beta determinants 155927
* Number of unique alpha determinants 156351
.. >>>>> [ RES MEM : 18.023392 GB ] [ VIRT MEM : 21.332363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12038.536969 s ] [ CPU TIME: 857593.024506 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.368038445711136
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4505519801 0.003803 0.200E-02
2 -229.4619102891 0.004225 0.157E-03
3 -229.4623560556 0.004411 0.321E-04
4 -229.4624239445 0.004542 0.852E-05
5 -229.4624410121 0.004611 0.124E-05
6 -229.4624446422 0.004665 0.224E-06
7 -229.4624454387 0.004699 0.410E-07
8 -229.4624455841 0.004709 0.751E-08
9 -229.4624456109 0.004710 0.112E-08
10 -229.4624456153 0.004709 0.182E-09
11 -229.4624456160 0.004709 0.304E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.401897 GB ] [ VIRT MEM : 22.886803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13816.875737 s ] [ CPU TIME: 980687.069607 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.113033 GB ] [ VIRT MEM : 21.420483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13817.022842 s ] [ CPU TIME: 980692.985622 s ] <<<<< ..
* Energy of state 1 -229.4624456159761
* S^2 of state 1 0.4708649202323860E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.882206 GB ] [ VIRT MEM : 21.183155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13838.776984 s ] [ CPU TIME: 981018.142729 s ] <<<<< ..
* Number of generators 1310681
.. >>>>> [ RES MEM : 17.882206 GB ] [ VIRT MEM : 21.183155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13838.780286 s ] [ CPU TIME: 981018.376973 s ] <<<<< ..
* Number of selectors 1310681
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.4624456159761
.. >>>>> [ RES MEM : 18.271793 GB ] [ VIRT MEM : 21.574783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13839.685716 s ] [ CPU TIME: 981072.688667 s ] <<<<< ..
* Number of generators 1310681
.. >>>>> [ RES MEM : 18.271793 GB ] [ VIRT MEM : 21.574783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13839.688991 s ] [ CPU TIME: 981072.924346 s ] <<<<< ..
* Number of selectors 1310681
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1608853
* Number of fragmented tasks 22412
* Number of threads for PT2 72
* Memory (Gb) 25.55140013571829
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6084577828 0.263E-02 1.0572907039 0.0221133714 1571.0882
4 -229.6079971229 0.171E-02 1.0567013346 0.0219839473 1864.2443
5 -229.6090965798 0.172E-02 1.0646580080 0.0221560647 1999.8263
6 -229.6093941327 0.145E-02 1.0661872241 0.0222138313 2256.9782
7 -229.6108422152 0.194E-02 1.0735000161 0.0224743071 2454.8795
8 -229.6105591532 0.167E-02 1.0693361866 0.0224691663 2809.0783
9 -229.6107884639 0.142E-02 1.0681905294 0.0225668661 2867.2313
12 -229.6107992356 0.107E-02 1.0659755304 0.0226006820 3176.2423
15 -229.6109281696 0.102E-02 1.0685574611 0.0225912050 3480.3313
18 -229.6114660808 0.931E-03 1.0712165847 0.0226888202 3606.7693
19 -229.6113961575 0.877E-03 1.0702699943 0.0226925863 3618.3392
20 -229.6114536213 0.834E-03 1.0704954599 0.0227082380 3833.6573
22 -229.6114166257 0.774E-03 1.0701651123 0.0227087514 3898.2214
23 -229.6112761859 0.752E-03 1.0691392443 0.0226856157 3965.3630
24 -229.6110516760 0.755E-03 1.0679049619 0.0226450182 4552.8442
27 -229.6110079991 0.701E-03 1.0677084341 0.0226420535 4677.9392
28 -229.6108683335 0.688E-03 1.0667587413 0.0226244589 5055.3013
32 -229.6109878947 0.695E-03 1.0676826708 0.0226311290 5106.6084
33 -229.6110307906 0.675E-03 1.0680607041 0.0226347078 5275.6093
34 -229.6111451486 0.665E-03 1.0690981006 0.0226449334 5442.5343
36 -229.6110071622 0.635E-03 1.0683854254 0.0226195289 5607.4395
37 -229.6111151743 0.619E-03 1.0694566130 0.0226280049 5650.3564
39 -229.6111999118 0.593E-03 1.0704855156 0.0226396427 5721.1843
41 -229.6112693822 0.568E-03 1.0704707621 0.0226591581 5977.4453
42 -229.6113304786 0.558E-03 1.0704003975 0.0226799382 6128.7901
43 -229.6114566612 0.559E-03 1.0710684205 0.0227005287 6301.5450
45 -229.6114802376 0.535E-03 1.0714737618 0.0227026357 6469.9334
47 -229.6114835389 0.514E-03 1.0716055439 0.0226997590 6524.9003
49 -229.6115275594 0.504E-03 1.0725781200 0.0226947178 6530.2266
50 -229.6113843233 0.490E-03 1.0715725600 0.0226724102 6863.8457
54 -229.6114262482 0.463E-03 1.0716826305 0.0226787279 7446.0953
61 -229.6110204907 0.451E-03 1.0687339365 0.0226209098 7693.9233
67 -229.6110920182 0.464E-03 1.0686754091 0.0226399252 7853.1562
69 -229.6111085490 0.452E-03 1.0686822507 0.0226430605 7864.4673
71 -229.6111723307 0.440E-03 1.0690778943 0.0226555469 8102.3843
72 -229.6111753666 0.434E-03 1.0692881980 0.0226544053 8163.5043
74 -229.6111818307 0.422E-03 1.0694501061 0.0226541221 8298.1422
77 -229.6111581231 0.409E-03 1.0697881571 0.0226435651 8417.0474
79 -229.6110968412 0.401E-03 1.0695760448 0.0226307445 8587.0924
80 -229.6110964686 0.396E-03 1.0695883969 0.0226308044 8681.5683
82 -229.6111245842 0.387E-03 1.0697309632 0.0226365643 8717.7202
84 -229.6112033093 0.383E-03 1.0703280715 0.0226475358 8758.3693
85 -229.6112048673 0.379E-03 1.0704193284 0.0226472643 8861.8333
86 -229.6112234162 0.375E-03 1.0703740074 0.0226533173 8877.1123
87 -229.6113055267 0.387E-03 1.0714169345 0.0226568781 9047.4163
88 -229.6113061043 0.382E-03 1.0714022451 0.0226573187 9173.6793
90 -229.6112774241 0.377E-03 1.0711839029 0.0226540971 9267.0643
91 -229.6112371156 0.375E-03 1.0709406918 0.0226475880 9352.8235
92 -229.6112421927 0.371E-03 1.0709515738 0.0226483816 9375.4403
93 -229.6113025897 0.364E-03 1.0714926385 0.0226533341 9387.6093
94 -229.6112574371 0.363E-03 1.0712160814 0.0226457112 9791.5874
103 -229.6112575386 0.335E-03 1.0718288702 0.0226349321 9861.5103
104 -229.6112370497 0.332E-03 1.0716597482 0.0226326137 10047.0390
106 -229.6111501642 0.332E-03 1.0709657183 0.0226214773 10079.8472
107 -229.6111419493 0.329E-03 1.0708349542 0.0226208571 10357.7141
109 -229.6111043121 0.333E-03 1.0706048797 0.0226144880 10426.4980
110 -229.6110776645 0.331E-03 1.0704567031 0.0226099109 11150.9493
126 -229.6114025731 0.296E-03 1.0730594855 0.0226516464 11205.4513
127 -229.6114358486 0.295E-03 1.0734004312 0.0226557205 11286.6160
128 -229.6114190328 0.293E-03 1.0732261387 0.0226537250 11373.6522
131 -229.6114362363 0.292E-03 1.0732059995 0.0226584628 11520.4390
132 -229.6114763769 0.293E-03 1.0735541084 0.0226637329 11527.1990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.850719 GB ] [ VIRT MEM : 22.895908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25372.990012 s ] [ CPU TIME: 1808309.423705 s ] <<<<< ..
* Number of generators 1310681
.. >>>>> [ RES MEM : 19.850719 GB ] [ VIRT MEM : 22.895908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25372.993264 s ] [ CPU TIME: 1808309.657678 s ] <<<<< ..
* Number of selectors 1310681
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8383112162487515
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.46244562
# PT2 -0.14900074 0.00029234
# rPT2 -0.14569909 0.00028586
#
# E+PT2 -229.61144636 0.00029234
# E+rPT2 -229.60814471 0.00028586
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.708649202323860E-003
E = -229.462445615976
Variance = 1.07323469697373
PT norm = 0.150534809244305
PT2 = -0.149000740818207
rPT2 = -0.145699093182045
E+PT2 = -229.611446356794 +/- 2.923385885803041E-004
E+rPT2 = -229.608144709158 +/- 2.858607750832375E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.578037487112
Vee = 238.732546860200
Vecp = 0.000000000000000E+000
T = 229.274815232147
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1563 -229.62632412
-0.1738 -229.62492042
-0.2014 -229.62291147
-0.2398 -229.62149363
-0.2878 -229.62173167
-0.3432 -229.62298211
-0.4035 -229.62387540
=========== ===================
* Number of unique beta determinants 299317
* Number of unique alpha determinants 299381
.. >>>>> [ RES MEM : 20.268238 GB ] [ VIRT MEM : 23.789764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25807.219614 s ] [ CPU TIME: 1837333.143364 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.682307057082653
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4624456222 0.004709 0.145E-02
2 -229.4701494566 0.005795 0.156E-03
3 -229.4704346696 0.006016 0.307E-04
4 -229.4704981678 0.006179 0.652E-05
5 -229.4705179726 0.006311 0.111E-05
6 -229.4705222682 0.006363 0.242E-06
7 -229.4705230938 0.006378 0.433E-07
8 -229.4705232537 0.006376 0.848E-08
9 -229.4705232853 0.006372 0.177E-08
10 -229.4705232919 0.006370 0.331E-09
11 -229.4705232931 0.006370 0.620E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.161758 GB ] [ VIRT MEM : 25.931465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30624.168691 s ] [ CPU TIME: 2159431.345178 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.583828 GB ] [ VIRT MEM : 23.000301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30624.529608 s ] [ CPU TIME: 2159437.988961 s ] <<<<< ..
* Energy of state 1 -229.4705232931297
* S^2 of state 1 0.6369550710436214E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.673920 GB ] [ VIRT MEM : 21.855942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30668.311539 s ] [ CPU TIME: 2160039.725777 s ] <<<<< ..
* Number of generators 2621240
.. >>>>> [ RES MEM : 18.673920 GB ] [ VIRT MEM : 21.855942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30668.317985 s ] [ CPU TIME: 2160040.182614 s ] <<<<< ..
* Number of selectors 2621240
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.4705232931297
.. >>>>> [ RES MEM : 19.404621 GB ] [ VIRT MEM : 22.587887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30670.323279 s ] [ CPU TIME: 2160134.406468 s ] <<<<< ..
* Number of generators 2621240
.. >>>>> [ RES MEM : 19.404621 GB ] [ VIRT MEM : 22.587887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30670.329581 s ] [ CPU TIME: 2160134.859635 s ] <<<<< ..
* Number of selectors 2621240
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3120527
* Number of fragmented tasks 23307
* Number of threads for PT2 72
* Memory (Gb) 51.07999273687601
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6139487878 0.328E-02 1.0586154583 0.0213358623 3108.8605
5 -229.6143216158 0.153E-02 1.0597855660 0.0214227141 3460.6671
7 -229.6145102934 0.117E-02 1.0598149299 0.0214322925 4351.6564
11 -229.6135680648 0.108E-02 1.0514582759 0.0213159069 5299.7414
14 -229.6134761304 0.832E-03 1.0478499105 0.0213574408 5347.2614
15 -229.6135665660 0.765E-03 1.0475981321 0.0213802904 5527.2545
18 -229.6134536554 0.765E-03 1.0468786249 0.0213642789 6133.8723
19 -229.6132765620 0.745E-03 1.0455032748 0.0213384301 6947.3583
26 -229.6126500686 0.683E-03 1.0393973030 0.0212757702 6982.0904
27 -229.6126307341 0.658E-03 1.0388155534 0.0212775091 7510.3894
28 -229.6127722696 0.649E-03 1.0404088981 0.0212929477 7767.9436
29 -229.6126241555 0.644E-03 1.0390630620 0.0212762513 8328.5884
32 -229.6124565560 0.583E-03 1.0381026102 0.0212491588 9029.6651
33 -229.6123987473 0.567E-03 1.0374859281 0.0212451035 9107.6124
36 -229.6122605467 0.528E-03 1.0361433356 0.0212336605 10209.3193
45 -229.6121566266 0.489E-03 1.0327099496 0.0212592652 10391.7094
47 -229.6123315205 0.474E-03 1.0344152196 0.0212808490 11287.4245
49 -229.6122689009 0.471E-03 1.0336639270 0.0212768079 11569.8674
54 -229.6121468741 0.445E-03 1.0328729059 0.0212533833 11771.8481
55 -229.6121558193 0.437E-03 1.0330031112 0.0212542149 11960.7529
56 -229.6122210374 0.434E-03 1.0338998216 0.0212581217 11968.7380
58 -229.6122972887 0.439E-03 1.0340017076 0.0212762269 11979.8302
59 -229.6122569167 0.434E-03 1.0334737058 0.0212736320 12136.8304
62 -229.6121774008 0.416E-03 1.0325187132 0.0212686141 12332.2084
63 -229.6122085815 0.410E-03 1.0328318743 0.0212717492 12576.8644
64 -229.6121664173 0.406E-03 1.0324694811 0.0212674533 12797.5684
68 -229.6120999287 0.389E-03 1.0321158565 0.0212543430 12825.7174
69 -229.6121340938 0.385E-03 1.0324233151 0.0212585740 13021.0178
70 -229.6122601130 0.376E-03 1.0331555553 0.0212822163 13435.2165
72 -229.6124145505 0.382E-03 1.0341455420 0.0213088516 13842.1026
79 -229.6122307461 0.351E-03 1.0332218835 0.0212765908 14039.1493
80 -229.6122340572 0.346E-03 1.0333343569 0.0212753579 14180.9481
82 -229.6121412873 0.348E-03 1.0325015520 0.0212647669 14214.0163
83 -229.6121208556 0.345E-03 1.0322694084 0.0212638479 14403.6024
85 -229.6121299052 0.337E-03 1.0323117516 0.0212654920 14648.4454
86 -229.6120960234 0.334E-03 1.0320302003 0.0212608254 14745.6344
87 -229.6121241495 0.326E-03 1.0325690143 0.0212574722 14789.8324
88 -229.6121707728 0.325E-03 1.0328762087 0.0212652278 15106.6674
90 -229.6121572331 0.322E-03 1.0327015134 0.0212640317 16817.7186
112 -229.6120864045 0.283E-03 1.0324324448 0.0212491272 17070.7385
113 -229.6120717020 0.281E-03 1.0324921700 0.0212441376 17247.0354
114 -229.6120480339 0.279E-03 1.0324039525 0.0212398177 17304.7794
116 -229.6119337330 0.273E-03 1.0316681093 0.0212215076 17404.9705
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.084831 GB ] [ VIRT MEM : 29.272808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48087.022111 s ] [ CPU TIME: 3409181.883750 s ] <<<<< ..
* Number of generators 2621240
.. >>>>> [ RES MEM : 26.084831 GB ] [ VIRT MEM : 29.272808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48087.028416 s ] [ CPU TIME: 3409182.330238 s ] <<<<< ..
* Number of selectors 2621240
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8464841803168530
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.47052329
# PT2 -0.14140176 0.00026853
# rPT2 -0.13846367 0.00026295
#
# E+PT2 -229.61192505 0.00026853
# E+rPT2 -229.60898696 0.00026295
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.369550710436214E-003
E = -229.470523293130
Variance = 1.03165284684030
PT norm = 0.145668126336215
PT2 = -0.141401755509312
rPT2 = -0.138463666850099
E+PT2 = -229.611925048639 +/- 2.685281020905417E-004
E+rPT2 = -229.608986959980 +/- 2.629485435582564E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.579133384351
Vee = 238.714123156264
Vecp = 0.000000000000000E+000
T = 229.286257156168
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1457 -229.62510503
-0.1563 -229.62584149
-0.1738 -229.62508051
-0.2014 -229.62338426
-0.2398 -229.62199690
-0.2878 -229.62203687
-0.3432 -229.62304759
=========== ===================
* Number of unique beta determinants 541830
* Number of unique alpha determinants 541542
.. >>>>> [ RES MEM : 17.773308 GB ] [ VIRT MEM : 21.632961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49210.583872 s ] [ CPU TIME: 3483923.042887 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.135221090167761
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4705232960 0.006370 0.121E-02
2 -229.4767720598 0.007375 0.132E-03
3 -229.4770037062 0.007566 0.220E-04
4 -229.4770506663 0.007698 0.488E-05
5 -229.4770651306 0.007783 0.136E-05
6 -229.4770700217 0.007845 0.319E-06
7 -229.4770713429 0.007877 0.809E-07
8 -229.4770716324 0.007882 0.172E-07
9 -229.4770716972 0.007882 0.391E-08
10 -229.4770717119 0.007879 0.834E-09
11 -229.4770717151 0.007878 0.165E-09
12 -229.4770717157 0.007877 0.359E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.073372 GB ] [ VIRT MEM : 27.405235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62572.021682 s ] [ CPU TIME: 4373591.051588 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.526527 GB ] [ VIRT MEM : 21.387642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62572.806334 s ] [ CPU TIME: 4373597.890700 s ] <<<<< ..
* Energy of state 1 -229.4770717157417
* S^2 of state 1 0.7876592596751296E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.225677 GB ] [ VIRT MEM : 19.328300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62659.674308 s ] [ CPU TIME: 4374719.631089 s ] <<<<< ..
* Number of generators 5241744
.. >>>>> [ RES MEM : 16.225677 GB ] [ VIRT MEM : 19.328300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62659.686459 s ] [ CPU TIME: 4374720.504283 s ] <<<<< ..
* Number of selectors 5241744
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.4770717157417
.. >>>>> [ RES MEM : 17.834713 GB ] [ VIRT MEM : 20.940140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62664.136971 s ] [ CPU TIME: 4374897.812287 s ] <<<<< ..
* Number of generators 5241744
.. >>>>> [ RES MEM : 17.834713 GB ] [ VIRT MEM : 20.940140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62664.148633 s ] [ CPU TIME: 4374897.823863 s ] <<<<< ..
* Number of selectors 5241744
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6045846
* Number of fragmented tasks 23991
* Number of threads for PT2 72
* Memory (Gb) 102.1371613103151
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6144332478 0.256E-02 1.0112649908 0.0204335495 4004.5034
4 -229.6146174120 0.168E-02 1.0111984476 0.0204708980 4735.3847
5 -229.6137334679 0.155E-02 1.0050983490 0.0203254475 5230.3329
6 -229.6142540367 0.135E-02 1.0103240286 0.0203794078 5823.8848
7 -229.6136805419 0.136E-02 1.0071648692 0.0202625405 6727.7838
8 -229.6139385789 0.120E-02 1.0086947332 0.0202971576 6731.8130
9 -229.6136212538 0.112E-02 1.0060174198 0.0202559115 7272.5238
10 -229.6138605736 0.104E-02 1.0090483766 0.0202703639 7277.5345
11 -229.6137229613 0.986E-03 1.0079387272 0.0202442921 7829.1089
12 -229.6139043939 0.917E-03 1.0083793246 0.0202876429 8082.2079
13 -229.6138185753 0.846E-03 1.0082869884 0.0202649275 8186.8759
14 -229.6134260258 0.870E-03 1.0061282417 0.0202008639 9068.9638
15 -229.6134764396 0.810E-03 1.0072467235 0.0201990225 9653.3400
18 -229.6131215035 0.715E-03 1.0044440823 0.0201493265 10052.3049
19 -229.6130095618 0.718E-03 1.0037841576 0.0201286638 10821.3048
20 -229.6129178199 0.687E-03 1.0032108034 0.0201131394 11079.5019
22 -229.6131091073 0.638E-03 1.0054460706 0.0201274857 11315.7958
24 -229.6128680618 0.612E-03 1.0037797971 0.0200925139 12052.9378
27 -229.6131688364 0.624E-03 1.0065898211 0.0201319080 12609.4129
28 -229.6132381903 0.605E-03 1.0070299915 0.0201427446 13138.0019
29 -229.6134272481 0.614E-03 1.0090015747 0.0201608847 13228.3489
30 -229.6133369746 0.600E-03 1.0079113397 0.0201574350 13429.6568
31 -229.6134230463 0.587E-03 1.0087680406 0.0201660605 13491.5940
32 -229.6136256710 0.596E-03 1.0103636925 0.0201913169 14675.6730
34 -229.6139544068 0.602E-03 1.0118568915 0.0202575837 14843.8828
36 -229.6137479881 0.600E-03 1.0097168584 0.0202402308 14913.8769
37 -229.6137692839 0.584E-03 1.0099659636 0.0202432197 15230.3357
39 -229.6137725533 0.571E-03 1.0096150124 0.0202509168 15436.4080
40 -229.6137600681 0.557E-03 1.0095834881 0.0202486947 16006.7938
41 -229.6137223957 0.544E-03 1.0090970924 0.0202463472 16131.7061
42 -229.6136965054 0.532E-03 1.0087720367 0.0202450406 16493.7838
43 -229.6135855267 0.531E-03 1.0075715059 0.0202361800 16879.7439
45 -229.6134073797 0.521E-03 1.0057161980 0.0202213210 17025.5444
47 -229.6134794184 0.509E-03 1.0065516748 0.0202298171 17545.1058
48 -229.6134885164 0.493E-03 1.0068062858 0.0202266829 17671.1088
49 -229.6135361292 0.485E-03 1.0072233667 0.0202345194 17947.2669
50 -229.6135047227 0.476E-03 1.0069770382 0.0202304065 18155.8440
51 -229.6134743433 0.468E-03 1.0067895128 0.0202259070 18393.4922
52 -229.6135231600 0.466E-03 1.0069853735 0.0202385509 18530.7848
53 -229.6136184212 0.467E-03 1.0074306676 0.0202561392 18782.7448
54 -229.6135833762 0.460E-03 1.0070192067 0.0202534788 18906.0379
55 -229.6134894807 0.461E-03 1.0061559918 0.0202419795 18923.6439
56 -229.6135299036 0.455E-03 1.0062195218 0.0202526192 19348.4908
57 -229.6134312537 0.457E-03 1.0055165080 0.0202385848 19510.4808
59 -229.6132366946 0.446E-03 1.0040239108 0.0202139656 20383.7988
61 -229.6132244539 0.449E-03 1.0038243972 0.0202125059 20821.7419
69 -229.6130737596 0.421E-03 1.0021660019 0.0202039504 21295.7279
70 -229.6131528835 0.422E-03 1.0029144766 0.0202122118 21494.6826
71 -229.6131607736 0.416E-03 1.0031516352 0.0202102940 21547.9738
72 -229.6131735011 0.410E-03 1.0032150238 0.0202123076 21794.7340
74 -229.6131506729 0.399E-03 1.0028400302 0.0202114126 21795.7749
75 -229.6131650253 0.394E-03 1.0030418325 0.0202116267 21880.9199
76 -229.6131936288 0.390E-03 1.0032831065 0.0202152853 22214.5568
77 -229.6131765908 0.385E-03 1.0032212959 0.0202118702 22355.0143
78 -229.6131782452 0.380E-03 1.0030682317 0.0202144498 22606.0361
79 -229.6132525321 0.383E-03 1.0037732212 0.0202210230 23240.1691
83 -229.6133107642 0.375E-03 1.0045017779 0.0202257374 23541.9718
86 -229.6132948660 0.368E-03 1.0043210610 0.0202232879 23993.4330
87 -229.6133240845 0.365E-03 1.0045622157 0.0202266212 24018.7769
88 -229.6133159934 0.360E-03 1.0044422055 0.0202260110 24415.6008
91 -229.6133010028 0.356E-03 1.0042228854 0.0202253683 24772.9919
93 -229.6133642727 0.353E-03 1.0047486998 0.0202333746 24827.4959
94 -229.6133286297 0.344E-03 1.0046517501 0.0202251632 25054.3339
95 -229.6133131194 0.341E-03 1.0046062761 0.0202221906 25882.7279
101 -229.6133387617 0.343E-03 1.0050806607 0.0202203051 26095.2650
103 -229.6133417336 0.337E-03 1.0053601180 0.0202183084 26117.8030
104 -229.6133034361 0.336E-03 1.0051459810 0.0202112998 26277.2820
105 -229.6133189221 0.332E-03 1.0052768092 0.0202139411 26523.3851
106 -229.6133225037 0.329E-03 1.0052045001 0.0202156272 26676.4860
107 -229.6133143944 0.326E-03 1.0051389235 0.0202144554 26970.7309
108 -229.6132907671 0.324E-03 1.0049455727 0.0202107712 27396.5922
112 -229.6132433559 0.316E-03 1.0046021410 0.0202040749 27568.1528
114 -229.6131660224 0.318E-03 1.0039037708 0.0201946316 27715.1291
115 -229.6132587200 0.319E-03 1.0048508606 0.0202031742 27780.8598
118 -229.6131721222 0.321E-03 1.0040130643 0.0201948517 27914.2409
119 -229.6131264803 0.321E-03 1.0036086944 0.0201891127 27957.5149
120 -229.6131374818 0.319E-03 1.0037514918 0.0201893160 28138.3832
121 -229.6131127450 0.317E-03 1.0036154366 0.0201846980 28279.5914
123 -229.6130850954 0.314E-03 1.0033502512 0.0201818757 28407.2548
124 -229.6130331331 0.315E-03 1.0028564907 0.0201766651 28661.3188
125 -229.6130368536 0.313E-03 1.0028684018 0.0201773590 28984.7161
126 -229.6129894760 0.314E-03 1.0024242432 0.0201721963 29115.6358
127 -229.6129534039 0.314E-03 1.0021109269 0.0201670536 29195.2899
128 -229.6130079396 0.321E-03 1.0023311723 0.0201781967 29460.3269
131 -229.6129845529 0.315E-03 1.0022329584 0.0201725136 29733.5309
134 -229.6129643982 0.309E-03 1.0020793526 0.0201702419 30036.4719
136 -229.6129346555 0.306E-03 1.0020038833 0.0201631443 30371.7813
137 -229.6129427158 0.304E-03 1.0020629385 0.0201641130 30539.3850
139 -229.6129040976 0.298E-03 1.0018787552 0.0201561362 30736.0132
140 -229.6129166270 0.297E-03 1.0019107769 0.0201590946 30847.6260
142 -229.6128740205 0.294E-03 1.0015301685 0.0201536767 30985.5009
143 -229.6129013202 0.293E-03 1.0018022512 0.0201567472 31171.8190
144 -229.6129336621 0.293E-03 1.0020436266 0.0201616903 31351.0893
146 -229.6129468390 0.289E-03 1.0021224226 0.0201637228 31505.8402
147 -229.6129169088 0.289E-03 1.0019350718 0.0201588843 31689.5820
149 -229.6129294992 0.287E-03 1.0021191099 0.0201590102 31931.7102
150 -229.6128988345 0.288E-03 1.0019536656 0.0201538627 31941.8469
151 -229.6128450010 0.291E-03 1.0015307569 0.0201464814 32074.0831
152 -229.6128303245 0.289E-03 1.0013453604 0.0201455852 32327.8938
153 -229.6128187505 0.288E-03 1.0012889724 0.0201435163 32662.0329
154 -229.6128281374 0.286E-03 1.0014143465 0.0201444042 32682.9869
155 -229.6128217556 0.284E-03 1.0013743055 0.0201432589 33125.0010
159 -229.6128029707 0.284E-03 1.0012594919 0.0201393571 33580.8581
161 -229.6128138723 0.283E-03 1.0012948903 0.0201419672 33645.8571
163 -229.6128114881 0.279E-03 1.0012154195 0.0201422178 33976.6980
165 -229.6128578747 0.272E-03 1.0014714752 0.0201515622 34096.4599
167 -229.6128483982 0.269E-03 1.0014802800 0.0201489096 34330.9779
168 -229.6128439978 0.267E-03 1.0014827572 0.0201480236 34351.5991
169 -229.6128458593 0.266E-03 1.0015763478 0.0201470331 34405.0308
170 -229.6128294845 0.265E-03 1.0015033804 0.0201439390 34691.1204
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.149158 GB ] [ VIRT MEM : 29.338898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97378.145689 s ] [ CPU TIME: 6862768.920253 s ] <<<<< ..
* Number of generators 5241744
.. >>>>> [ RES MEM : 26.149158 GB ] [ VIRT MEM : 29.338898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97378.156808 s ] [ CPU TIME: 6862768.931292 s ] <<<<< ..
* Number of selectors 5241744
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8526461531918800
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.47707172
# PT2 -0.13575777 0.00026458
# rPT2 -0.13307707 0.00025936
#
# E+PT2 -229.61282948 0.00026458
# E+rPT2 -229.61014879 0.00025936
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 7.876592596751296E-003
E = -229.477071715742
Variance = 1.00150338043737
PT norm = 0.141929345231953
PT2 = -0.135757768741394
rPT2 = -0.133077072309441
E+PT2 = -229.612829484483 +/- 2.645818671384988E-004
E+rPT2 = -229.610148788051 +/- 2.593573877309982E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.583183708959
Vee = 238.699603206414
Vecp = 0.000000000000000E+000
T = 229.298279008014
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1385 -229.63885202
-0.1457 -229.63084858
-0.1563 -229.62837441
-0.1738 -229.62649403
-0.2014 -229.62440377
-0.2398 -229.62279157
-0.2878 -229.62257821
=========== ===================
* Number of unique beta determinants 923712
* Number of unique alpha determinants 878270
.. >>>>> [ RES MEM : 28.342758 GB ] [ VIRT MEM : 33.274990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100142.026073 s ] [ CPU TIME: 7049687.152403 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.62619972601533
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4770717178 0.007877 0.108E-02
2 -229.4827667604 0.009135 0.978E-04
3 -229.4829419561 0.009260 0.144E-04
4 -229.4829689421 0.009338 0.130E-05
5 -229.4829731367 0.009371 0.187E-06
6 -229.4829739243 0.009388 0.341E-07
7 -229.4829740796 0.009397 0.828E-08
8 -229.4829741133 0.009402 0.201E-08
9 -229.4829741217 0.009405 0.419E-09
10 -229.4829741236 0.009407 0.929E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 39.166859 GB ] [ VIRT MEM : 45.979141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127526.451671 s ] [ CPU TIME: 8903282.312074 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.010700 GB ] [ VIRT MEM : 33.945923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127527.680208 s ] [ CPU TIME: 8903288.921146 s ] <<<<< ..
* Energy of state 1 -229.4829741236329
* S^2 of state 1 0.9406969096859598E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.110012 GB ] [ VIRT MEM : 30.445778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127698.328141 s ] [ CPU TIME: 8905380.798026 s ] <<<<< ..
* Number of generators 10482954
.. >>>>> [ RES MEM : 27.110012 GB ] [ VIRT MEM : 30.445778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127698.351705 s ] [ CPU TIME: 8905382.490948 s ] <<<<< ..
* Number of selectors 10482954
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.4829741236329
.. >>>>> [ RES MEM : 30.156700 GB ] [ VIRT MEM : 33.492668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127707.508505 s ] [ CPU TIME: 8905720.978722 s ] <<<<< ..
* Number of generators 10482954
.. >>>>> [ RES MEM : 30.156700 GB ] [ VIRT MEM : 33.492668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127707.531090 s ] [ CPU TIME: 8905721.001194 s ] <<<<< ..
* Number of selectors 10482954
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 11436716
* Number of fragmented tasks 24364
* Number of threads for PT2 49
* Memory (Gb) 139.5341278969497
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6144391798 0.844E-03 0.9787131395 0.0193322729 6101.6803
4 -229.6135777212 0.129E-02 0.9726131851 0.0192062470 7241.0559
5 -229.6136951987 0.983E-03 0.9750629472 0.0192022919 8399.5306
6 -229.6131582090 0.987E-03 0.9736877252 0.0190965879 9270.0211
7 -229.6121894127 0.131E-02 0.9646813009 0.0189854447 10249.8985
8 -229.6121649851 0.103E-02 0.9620102247 0.0190265702 11204.9838
9 -229.6124281042 0.907E-03 0.9666626791 0.0190311535 12258.6354
10 -229.6126466838 0.841E-03 0.9681570395 0.0190456624 12369.8117
11 -229.6129691723 0.827E-03 0.9706385448 0.0190875125 12907.0856
12 -229.6127737819 0.769E-03 0.9683482268 0.0190727543 13736.1338
13 -229.6131520144 0.804E-03 0.9698209271 0.0191625725 14158.4003
14 -229.6131692743 0.744E-03 0.9701238009 0.0191558858 15066.3744
15 -229.6130173514 0.708E-03 0.9693743672 0.0191203232 15531.8316
16 -229.6133396559 0.735E-03 0.9730612770 0.0191526745 16555.2750
18 -229.6129453343 0.723E-03 0.9683520194 0.0191254482 16703.7241
19 -229.6129221984 0.683E-03 0.9686632450 0.0191097041 17576.2609
20 -229.6130095145 0.654E-03 0.9690573869 0.0191249989 18647.3206
22 -229.6137386379 0.738E-03 0.9751502195 0.0192171989 19126.8286
23 -229.6137878658 0.706E-03 0.9762428043 0.0192109653 19324.7752
24 -229.6136465748 0.691E-03 0.9748316990 0.0191934521 19793.0985
25 -229.6134358379 0.691E-03 0.9732117247 0.0191658905 20130.4440
26 -229.6135258413 0.669E-03 0.9741143887 0.0191767580 20454.4521
27 -229.6135010926 0.644E-03 0.9731882992 0.0191866499 21220.0415
28 -229.6134555800 0.622E-03 0.9722165837 0.0191909956 21664.0679
29 -229.6135356834 0.606E-03 0.9727250042 0.0191988737 22553.7885
30 -229.6136335398 0.595E-03 0.9737128036 0.0192108473 23385.4470
31 -229.6134041477 0.620E-03 0.9719855176 0.0191782376 23524.3041
32 -229.6134050731 0.600E-03 0.9720671092 0.0191737815 24349.3846
33 -229.6135293420 0.595E-03 0.9734515156 0.0191840041 24879.9654
34 -229.6134990869 0.578E-03 0.9735470109 0.0191740105 25254.9783
35 -229.6135768938 0.566E-03 0.9744089645 0.0191778634 25885.5804
36 -229.6135597118 0.551E-03 0.9738773500 0.0191798926 26175.8436
37 -229.6133638749 0.568E-03 0.9720862540 0.0191568122 26294.0027
38 -229.6134060427 0.554E-03 0.9725746518 0.0191598659 26897.3233
39 -229.6131875095 0.583E-03 0.9706929349 0.0191324123 27151.5172
40 -229.6131128440 0.573E-03 0.9703909793 0.0191160249 27504.4909
41 -229.6130090384 0.576E-03 0.9699388922 0.0190958708 27903.2704
42 -229.6128464333 0.585E-03 0.9684697652 0.0190754591 28552.5284
43 -229.6129119023 0.575E-03 0.9690871022 0.0190820574 29042.6477
44 -229.6130463272 0.578E-03 0.9701364641 0.0190991268 29118.0685
45 -229.6129896108 0.568E-03 0.9699130712 0.0190901146 29757.8794
47 -229.6128605356 0.551E-03 0.9691774549 0.0190690369 30517.9170
48 -229.6128686729 0.539E-03 0.9692307618 0.0190722573 30706.2743
49 -229.6128203133 0.526E-03 0.9692440628 0.0190586686 31013.5611
50 -229.6127593057 0.519E-03 0.9686551524 0.0190517524 31677.0957
51 -229.6127383346 0.509E-03 0.9684256094 0.0190487340 32010.4978
52 -229.6127838891 0.501E-03 0.9684667752 0.0190594875 32397.0597
54 -229.6129478858 0.490E-03 0.9699584424 0.0190815657 32771.3028
55 -229.6130511526 0.492E-03 0.9709554434 0.0190932425 33396.4181
56 -229.6130732856 0.484E-03 0.9714370840 0.0190918491 34132.6078
59 -229.6128778920 0.486E-03 0.9696415482 0.0190675036 34181.1597
61 -229.6129446000 0.469E-03 0.9696487228 0.0190865745 34591.0713
62 -229.6130257566 0.468E-03 0.9703568939 0.0190946454 34858.3463
63 -229.6131889302 0.489E-03 0.9718622878 0.0191126359 35141.6935
64 -229.6132764126 0.489E-03 0.9724144171 0.0191259677 35583.2204
67 -229.6131924730 0.471E-03 0.9721473913 0.0191071115 35936.9390
68 -229.6131591340 0.466E-03 0.9719033916 0.0191019125 36028.6823
69 -229.6132411808 0.466E-03 0.9726120284 0.0191104986 36576.3632
70 -229.6132084913 0.460E-03 0.9722042364 0.0191091571 37384.9310
72 -229.6132135060 0.448E-03 0.9721078124 0.0191148234 37682.3852
74 -229.6131514805 0.440E-03 0.9716332649 0.0191066364 37864.8722
76 -229.6132172547 0.430E-03 0.9721547598 0.0191141680 38387.7300
77 -229.6132618092 0.426E-03 0.9724114472 0.0191226198 38661.9247
78 -229.6132858264 0.421E-03 0.9724488138 0.0191281385 38942.0469
79 -229.6132785556 0.416E-03 0.9725868550 0.0191245543 39748.7875
80 -229.6132438551 0.412E-03 0.9724924341 0.0191181068 39816.7351
82 -229.6132900588 0.407E-03 0.9727033095 0.0191267770 40107.5797
83 -229.6132782753 0.403E-03 0.9724974736 0.0191267247 41100.3979
86 -229.6132325613 0.391E-03 0.9716748994 0.0191274768 41115.7787
87 -229.6131452880 0.396E-03 0.9709321720 0.0191166845 41458.5052
88 -229.6131706983 0.393E-03 0.9709525585 0.0191227299 41866.5838
90 -229.6132667938 0.390E-03 0.9716585268 0.0191350553 42618.0050
93 -229.6133400652 0.380E-03 0.9722049613 0.0191455249 42883.3989
94 -229.6133387392 0.376E-03 0.9722304463 0.0191447796 43915.4051
98 -229.6133972474 0.364E-03 0.9728078006 0.0191505633 44463.5701
102 -229.6132991972 0.358E-03 0.9722286405 0.0191338211 44698.9532
103 -229.6133167966 0.355E-03 0.9723721376 0.0191360331 45138.8842
104 -229.6133308231 0.352E-03 0.9724803012 0.0191375994 45328.3981
105 -229.6133631417 0.350E-03 0.9726207573 0.0191446243 45610.4170
106 -229.6133373195 0.345E-03 0.9724360024 0.0191403647 46453.4768
111 -229.6133100169 0.333E-03 0.9722381049 0.0191358078 46920.8144
112 -229.6133058835 0.330E-03 0.9723461884 0.0191330660 47781.5955
116 -229.6133932892 0.324E-03 0.9730558886 0.0191444382 48462.9197
117 -229.6132888819 0.319E-03 0.9723735995 0.0191280102 48666.4636
121 -229.6133303852 0.311E-03 0.9727505640 0.0191328565 48932.8285
123 -229.6133091349 0.306E-03 0.9725886397 0.0191303121 49340.8260
124 -229.6132886244 0.304E-03 0.9723687706 0.0191285393 49670.2463
125 -229.6132971629 0.302E-03 0.9723357871 0.0191310801 50094.3285
126 -229.6133128083 0.300E-03 0.9724976566 0.0191324659 50229.9812
127 -229.6133159626 0.297E-03 0.9724777767 0.0191338858 50419.3933
128 -229.6133322603 0.295E-03 0.9725889477 0.0191356711 50910.3080
131 -229.6132846181 0.292E-03 0.9722248631 0.0191287314 51125.7135
132 -229.6132757401 0.290E-03 0.9721606063 0.0191271503 51253.7931
134 -229.6133264331 0.289E-03 0.9725594334 0.0191338426 51603.0324
135 -229.6133336142 0.287E-03 0.9727271897 0.0191332569 51946.6846
137 -229.6133038026 0.285E-03 0.9721993433 0.0191342483 52376.3875
138 -229.6132707761 0.282E-03 0.9720655802 0.0191280222 52411.4742
139 -229.6132958099 0.281E-03 0.9722128929 0.0191318877 52637.1352
140 -229.6133160516 0.280E-03 0.9724004010 0.0191346272 52797.9720
141 -229.6133070679 0.278E-03 0.9723367778 0.0191335483 53154.7858
142 -229.6133332229 0.278E-03 0.9726086339 0.0191362188 53251.0619
143 -229.6133357505 0.276E-03 0.9726270515 0.0191366596 53537.2299
144 -229.6133260417 0.274E-03 0.9724901910 0.0191365630 53690.1971
146 -229.6133191913 0.270E-03 0.9724470044 0.0191347499 53892.7879
147 -229.6133247472 0.268E-03 0.9725480999 0.0191338791 54155.3873
148 -229.6134178603 0.263E-03 0.9730544338 0.0191496474 54438.1966
149 -229.6134081667 0.261E-03 0.9729583438 0.0191484766 54746.3902
150 -229.6134180437 0.260E-03 0.9730301331 0.0191498280 55198.2216
151 -229.6134121021 0.258E-03 0.9730756620 0.0191475268 55226.3989
152 -229.6134100860 0.257E-03 0.9731174118 0.0191463486 55271.8537
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.520943 GB ] [ VIRT MEM : 32.099110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183024.497452 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10482954
.. >>>>> [ RES MEM : 28.520943 GB ] [ VIRT MEM : 32.099110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183024.519320 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10482954
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8584110745943684
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.48297412
# PT2 -0.13043596 0.00025655
# rPT2 -0.12798551 0.00025173
#
# E+PT2 -229.61341009 0.00025655
# E+rPT2 -229.61095963 0.00025173
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 9.406969096859598E-003
E = -229.482974123633
Variance = 0.973117411809485
PT norm = 0.138370331219028
PT2 = -0.130435962342354
rPT2 = -0.127985507210461
E+PT2 = -229.613410085975 +/- 2.565493450210496E-004
E+rPT2 = -229.610959630843 +/- 2.517296415604310E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.583985730929
Vee = 238.684700660727
Vecp = 0.000000000000000E+000
T = 229.308081167780
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1331 -229.63134160
-0.1385 -229.63513930
-0.1457 -229.63174064
-0.1563 -229.62949771
-0.1738 -229.62744185
-0.2014 -229.62521572
-0.2398 -229.62347030
=========== ===================
* Number of unique beta determinants 1520205
* Number of unique alpha determinants 1457882
.. >>>>> [ RES MEM : 33.749149 GB ] [ VIRT MEM : 40.417747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191175.964539 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 33.93455018848181
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4829741246 0.009407 0.104E-02
2 -229.4886274318 0.010511 0.986E-04
3 -229.4888211424 0.010622 0.159E-04
4 -229.4888509359 0.010694 0.147E-05
5 -229.4888555281 0.010716 0.190E-06
6 -229.4888563518 0.010719 0.376E-07
7 -229.4888565103 0.010720 0.912E-08
8 -229.4888565469 0.010719 0.249E-08
9 -229.4888565573 0.010719 0.692E-09
10 -229.4888565601 0.010718 0.161E-09
11 -229.4888565608 0.010718 0.389E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 54.843021 GB ] [ VIRT MEM : 64.319141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280766.489202 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 33.436924 GB ] [ VIRT MEM : 40.097931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280769.069475 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.4888565608188
* S^2 of state 1 0.1071836052757673E-01
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.890965 GB ] [ VIRT MEM : 35.430775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281115.239840 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20963892
.. >>>>> [ RES MEM : 31.890965 GB ] [ VIRT MEM : 35.430775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281115.287262 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20963892
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.4888565608188
.. >>>>> [ RES MEM : 37.866425 GB ] [ VIRT MEM : 41.407341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281135.956875 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20963892
.. >>>>> [ RES MEM : 37.866425 GB ] [ VIRT MEM : 41.407341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281136.002157 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20963892
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21919928
* Number of fragmented tasks 24612
* Number of threads for PT2 41
* Memory (Gb) 129.3389113129675
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6144944884 0.197E-02 0.9440851329 0.0183206787 9365.9918
4 -229.6156618021 0.194E-02 0.9547432525 0.0184177774 11300.9996
5 -229.6160151276 0.161E-02 0.9562931782 0.0184963937 12873.7761
6 -229.6155961524 0.131E-02 0.9516414475 0.0184627074 14706.8090
7 -229.6152316506 0.119E-02 0.9481235019 0.0184184614 15960.6873
8 -229.6151488381 0.103E-02 0.9477915373 0.0184025299 19126.7634
10 -229.6152542563 0.910E-03 0.9480436286 0.0184428807 19407.6555
11 -229.6147479442 0.939E-03 0.9436733296 0.0183841164 20126.4334
12 -229.6152157759 0.980E-03 0.9476710751 0.0184428546 21253.8465
13 -229.6146821650 0.105E-02 0.9445606954 0.0183509289 21847.0903
14 -229.6146282896 0.974E-03 0.9442866113 0.0183431434 23073.3948
15 -229.6143349550 0.941E-03 0.9422287718 0.0182946372 24270.4888
16 -229.6144464197 0.886E-03 0.9429084554 0.0183156747 24738.7645
17 -229.6142617998 0.852E-03 0.9414537604 0.0182910072 24884.8173
18 -229.6145367576 0.850E-03 0.9429252072 0.0183431206 26355.3667
19 -229.6147012168 0.830E-03 0.9445931051 0.0183613419 27388.6822
20 -229.6144809166 0.818E-03 0.9428070114 0.0183354337 28415.4804
21 -229.6144447648 0.778E-03 0.9418945906 0.0183415987 28759.6207
22 -229.6145831152 0.751E-03 0.9430429258 0.0183560977 29464.7976
23 -229.6149056399 0.788E-03 0.9455121418 0.0183977998 30185.3493
24 -229.6146538102 0.763E-03 0.9434418346 0.0183717291 30995.2822
25 -229.6147478282 0.737E-03 0.9442700281 0.0183873497 31751.8456
26 -229.6147129102 0.709E-03 0.9445141383 0.0183732445 31997.4328
27 -229.6147902840 0.702E-03 0.9447196999 0.0183919833 32998.8034
28 -229.6145259554 0.727E-03 0.9425996763 0.0183562641 34209.4263
29 -229.6143778494 0.717E-03 0.9414323403 0.0183350976 36685.2971
31 -229.6143817699 0.685E-03 0.9422992534 0.0183225555 37318.1791
32 -229.6144871304 0.672E-03 0.9428513458 0.0183407361 38214.3907
33 -229.6143864286 0.648E-03 0.9419903952 0.0183268393 38856.4056
34 -229.6143206142 0.632E-03 0.9419477551 0.0183111512 40283.6364
35 -229.6141382345 0.631E-03 0.9404654182 0.0182910589 40828.8361
36 -229.6140314078 0.623E-03 0.9397444844 0.0182765255 41544.7545
37 -229.6141350781 0.614E-03 0.9405438780 0.0182896841 41986.5584
38 -229.6142788701 0.615E-03 0.9418515867 0.0183052363 42422.3552
39 -229.6140753525 0.627E-03 0.9404137687 0.0182731363 43019.0444
40 -229.6141932533 0.622E-03 0.9407511149 0.0182987340 43661.1566
41 -229.6141077079 0.613E-03 0.9405422649 0.0182793169 44824.1478
42 -229.6140631951 0.599E-03 0.9404453902 0.0182694938 45458.0411
43 -229.6140769822 0.585E-03 0.9404419876 0.0182731372 46774.5837
44 -229.6141791129 0.581E-03 0.9410280364 0.0182886927 46992.7705
45 -229.6141594804 0.576E-03 0.9409402411 0.0182830423 47583.9490
46 -229.6140941544 0.567E-03 0.9409665659 0.0182664705 47705.0653
47 -229.6140073407 0.562E-03 0.9401879349 0.0182583377 48746.7797
48 -229.6140469097 0.563E-03 0.9405301616 0.0182628095 49434.0493
49 -229.6140020890 0.553E-03 0.9400302252 0.0182598077 49999.9292
50 -229.6139571072 0.544E-03 0.9397808940 0.0182526851 50718.4082
51 -229.6138874569 0.538E-03 0.9391213471 0.0182449044 51150.1996
52 -229.6139709063 0.527E-03 0.9403583914 0.0182480170 51802.4029
53 -229.6140340924 0.521E-03 0.9408688459 0.0182547640 52116.5896
54 -229.6140712366 0.512E-03 0.9411023504 0.0182633169 52918.3548
55 -229.6141640776 0.511E-03 0.9420867356 0.0182716908 53246.1517
56 -229.6141178097 0.504E-03 0.9417695809 0.0182649031 53790.4127
57 -229.6141490852 0.496E-03 0.9418998113 0.0182702667 54167.9739
58 -229.6140536878 0.483E-03 0.9410330679 0.0182591513 54312.8986
59 -229.6140006822 0.477E-03 0.9405837687 0.0182508441 55143.2159
61 -229.6139292931 0.481E-03 0.9402271799 0.0182381042 55458.5422
62 -229.6138102238 0.488E-03 0.9391619643 0.0182235264 55984.6173
63 -229.6137652962 0.482E-03 0.9385222955 0.0182209249 56482.5121
64 -229.6138156227 0.477E-03 0.9388451252 0.0182294989 57254.5470
67 -229.6139564921 0.472E-03 0.9397107092 0.0182532103 57403.2340
68 -229.6140538877 0.475E-03 0.9404237116 0.0182680831 57692.1178
69 -229.6139139218 0.489E-03 0.9391226545 0.0182527509 58360.8915
70 -229.6138847326 0.483E-03 0.9389364361 0.0182480526 59489.3351
72 -229.6138676615 0.478E-03 0.9387924258 0.0182483175 60562.6912
74 -229.6140081938 0.485E-03 0.9400517158 0.0182635168 60651.9059
76 -229.6139881001 0.473E-03 0.9400911231 0.0182589308 61127.6011
77 -229.6139867317 0.467E-03 0.9397904833 0.0182639395 61733.3668
78 -229.6140034982 0.461E-03 0.9399943510 0.0182648941 62182.2216
79 -229.6140034096 0.455E-03 0.9399551370 0.0182653234 63051.6508
81 -229.6138207009 0.465E-03 0.9384492973 0.0182418491 63283.1561
82 -229.6137985286 0.453E-03 0.9382146150 0.0182412256 64018.1919
83 -229.6138725097 0.454E-03 0.9389443811 0.0182494271 64872.7612
85 -229.6139077001 0.448E-03 0.9389912842 0.0182584843 65345.8438
86 -229.6139408565 0.444E-03 0.9392521089 0.0182628699 65562.2127
87 -229.6140126951 0.445E-03 0.9398395828 0.0182721929 66274.1488
88 -229.6139210237 0.449E-03 0.9391610953 0.0182587064 66726.4742
89 -229.6138461302 0.450E-03 0.9387236039 0.0182460384 66816.8126
90 -229.6138085515 0.447E-03 0.9385325325 0.0182402863 67886.7404
91 -229.6137087163 0.440E-03 0.9376974549 0.0182283022 67965.0547
92 -229.6137269986 0.436E-03 0.9377729274 0.0182318665 68064.9158
93 -229.6137347081 0.431E-03 0.9379240192 0.0182317785 68557.1806
94 -229.6137567389 0.427E-03 0.9381437093 0.0182338499 69506.4615
97 -229.6137927501 0.419E-03 0.9385992858 0.0182343999 69984.5342
98 -229.6137863855 0.415E-03 0.9385785218 0.0182341107 70712.1869
100 -229.6138197929 0.410E-03 0.9388730810 0.0182369389 71016.1155
102 -229.6137188628 0.408E-03 0.9381214744 0.0182224473 71127.9240
103 -229.6136040267 0.406E-03 0.9373028191 0.0182066819 71768.5028
104 -229.6136162963 0.402E-03 0.9374523176 0.0182072771 72386.2258
105 -229.6135625611 0.402E-03 0.9371096891 0.0181986451 72814.8899
106 -229.6135820504 0.399E-03 0.9372676773 0.0182003855 73675.7325
110 -229.6136179793 0.391E-03 0.9375643877 0.0182033532 73902.7713
111 -229.6136762135 0.392E-03 0.9379781185 0.0182118839 74538.9082
112 -229.6137123283 0.390E-03 0.9382419829 0.0182168001 76173.2231
115 -229.6137453704 0.373E-03 0.9384835959 0.0182216529 76257.5887
118 -229.6137945597 0.367E-03 0.9389466420 0.0182270752 76585.7914
119 -229.6137971587 0.364E-03 0.9389825211 0.0182269135 76881.7892
120 -229.6138032339 0.361E-03 0.9390871795 0.0182271387 77330.0687
121 -229.6137985668 0.358E-03 0.9390794828 0.0182260413 77473.4494
122 -229.6137748621 0.356E-03 0.9389943050 0.0182207078 77933.6568
123 -229.6137818191 0.353E-03 0.9390995374 0.0182199232 78509.2885
124 -229.6138051949 0.351E-03 0.9393240379 0.0182225703 79420.0197
125 -229.6138013618 0.345E-03 0.9393779585 0.0182202778 79673.6235
126 -229.6138109092 0.343E-03 0.9395407813 0.0182203817 80068.3500
127 -229.6137922170 0.340E-03 0.9393385805 0.0182183793 80277.7222
128 -229.6138560523 0.344E-03 0.9397764377 0.0182275134 80799.1958
129 -229.6138826047 0.342E-03 0.9398748868 0.0182331643 80821.5229
131 -229.6138770706 0.337E-03 0.9397627623 0.0182328951 81374.4391
132 -229.6138946009 0.335E-03 0.9398215411 0.0182360868 81625.4896
133 -229.6138516702 0.335E-03 0.9393592557 0.0182315752 81654.7157
134 -229.6138491343 0.333E-03 0.9394203263 0.0182293808 82141.1823
135 -229.6138143155 0.332E-03 0.9391473909 0.0182247125 82419.1221
136 -229.6138265435 0.325E-03 0.9393903744 0.0182232344 82686.4856
137 -229.6137972379 0.324E-03 0.9393098388 0.0182171853 83096.5102
138 -229.6137873720 0.322E-03 0.9391746616 0.0182165065 85713.3191
146 -229.6137697996 0.307E-03 0.9392618889 0.0182099537 86045.1984
147 -229.6137834831 0.306E-03 0.9394759369 0.0182100420 86328.1504
148 -229.6138314654 0.309E-03 0.9399390064 0.0182153014 86630.8330
149 -229.6138230586 0.307E-03 0.9399050021 0.0182135083 86931.4991
150 -229.6138615263 0.307E-03 0.9404455628 0.0182155507 87163.6069
151 -229.6138520466 0.305E-03 0.9404200528 0.0182135027 87486.3491
152 -229.6138620632 0.303E-03 0.9405202984 0.0182149329 88061.6324
153 -229.6138943315 0.303E-03 0.9408142163 0.0182183025 88299.0764
154 -229.6138601382 0.303E-03 0.9406087737 0.0182127370 89007.6099
155 -229.6138689247 0.301E-03 0.9407862264 0.0182127544 89200.7391
156 -229.6138747272 0.299E-03 0.9407650271 0.0182141612 89618.4645
157 -229.6138636117 0.298E-03 0.9406763953 0.0182125838 89855.0353
158 -229.6138915247 0.297E-03 0.9408826302 0.0182163211 90051.5464
159 -229.6139236235 0.297E-03 0.9411147831 0.0182211357 90373.3256
160 -229.6139634125 0.298E-03 0.9414100677 0.0182267938 90885.6498
161 -229.6139220381 0.291E-03 0.9411289048 0.0182205516 90983.9564
162 -229.6139105834 0.290E-03 0.9410098808 0.0182194596 91404.0051
163 -229.6139307987 0.289E-03 0.9412059739 0.0182212146 91909.9981
165 -229.6139007728 0.286E-03 0.9410574257 0.0182158344 92249.4721
167 -229.6138608510 0.284E-03 0.9407334435 0.0182103191 92620.3020
168 -229.6138204737 0.285E-03 0.9404508946 0.0182044602 92885.9692
169 -229.6138574418 0.286E-03 0.9406747748 0.0182105454 93479.8741
170 -229.6138633469 0.284E-03 0.9406677485 0.0182122289 94079.5141
171 -229.6139044963 0.286E-03 0.9410077554 0.0182175305 94259.9507
172 -229.6139089875 0.284E-03 0.9409702099 0.0182188157 94596.9924
173 -229.6138507446 0.281E-03 0.9404789223 0.0182116215 95026.0175
174 -229.6138464164 0.279E-03 0.9404871041 0.0182101559 95246.5916
175 -229.6138634510 0.278E-03 0.9405920470 0.0182127178 95691.1998
176 -229.6138453748 0.277E-03 0.9404430259 0.0182100877 96064.0352
177 -229.6138087101 0.278E-03 0.9401445889 0.0182054854 96382.7213
180 -229.6138115077 0.274E-03 0.9400885149 0.0182071864 96520.4809
181 -229.6138165241 0.273E-03 0.9401301421 0.0182077967 97447.6762
182 -229.6137898470 0.272E-03 0.9397988507 0.0182060832 97590.5833
184 -229.6137846306 0.270E-03 0.9396420413 0.0182066083 97603.6914
185 -229.6138601228 0.266E-03 0.9403821582 0.0182128985 97986.7299
186 -229.6138720348 0.265E-03 0.9405023730 0.0182139854 98576.7978
188 -229.6138849066 0.262E-03 0.9405227253 0.0182171887 98783.9548
189 -229.6138637389 0.262E-03 0.9403543193 0.0182144581 99155.7883
190 -229.6138576211 0.261E-03 0.9402791355 0.0182139909 99562.6330
191 -229.6138574165 0.259E-03 0.9402528991 0.0182146711 99769.7882
192 -229.6138312967 0.259E-03 0.9400500282 0.0182112614 **********
193 -229.6138183709 0.258E-03 0.9399983759 0.0182087836 **********
194 -229.6138177289 0.257E-03 0.9399813089 0.0182091604 **********
195 -229.6138181575 0.256E-03 0.9401045231 0.0182074162 **********
197 -229.6138065961 0.254E-03 0.9399744536 0.0182064623 **********
198 -229.6137780422 0.250E-03 0.9398082742 0.0182020509 **********
201 -229.6137208985 0.249E-03 0.9393280913 0.0181944097 **********
202 -229.6137254333 0.247E-03 0.9393773009 0.0181948205 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 38.885296 GB ] [ VIRT MEM : 42.980614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383750.661164 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20963892
.. >>>>> [ RES MEM : 38.885296 GB ] [ VIRT MEM : 42.980614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383750.704618 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20963892
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8644076766822755
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.48885656
# PT2 -0.12486887 0.00024739
# rPT2 -0.12263751 0.00024297
#
# E+PT2 -229.61372543 0.00024739
# E+rPT2 -229.61149407 0.00024297
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 1.071836052757673E-002
E = -229.488856560819
Variance = 0.939377300888757
PT norm = 0.134888177788547
PT2 = -0.124868872452553
rPT2 = -0.122637505060536
E+PT2 = -229.613725433271 +/- 2.473906706299786E-004
E+rPT2 = -229.611494065879 +/- 2.429698773234429E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.586697188150
Vee = 238.670832942964
Vecp = 0.000000000000000E+000
T = 229.318777905577
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1280 -229.62374944
-0.1331 -229.62731809
-0.1385 -229.63109295
-0.1457 -229.63036611
-0.1563 -229.62921826
-0.1738 -229.62764366
-0.2014 -229.62561799
=========== ===================
* Number of unique beta determinants 2252423
* Number of unique alpha determinants 2179859
.. >>>>> [ RES MEM : 50.924034 GB ] [ VIRT MEM : 59.591255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410390.238657 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.69572049379349
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4888565610 0.010718 0.157E-02
2 -229.4975778320 0.012004 0.200E-03
3 -229.4979009221 0.012135 0.295E-04
4 -229.4979574323 0.012242 0.247E-05
5 -229.4979662427 0.012266 0.464E-06
6 -229.4979678977 0.012259 0.863E-07
7 -229.4979682326 0.012254 0.203E-07
8 -229.4979683151 0.012251 0.542E-08
9 -229.4979683387 0.012248 0.146E-08
10 -229.4979683452 0.012247 0.424E-09
11 -229.4979683470 0.012247 0.100E-09
12 -229.4979683474 0.012247 0.236E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 95.210629 GB ] [ VIRT MEM : 107.626274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 726612.846929 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 50.523113 GB ] [ VIRT MEM : 59.186314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 726617.660834 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.4979683474288
* S^2 of state 1 0.1224694468933493E-01
* Saved determinants 41943040
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 47.860561 GB ] [ VIRT MEM : 51.955326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727306.645515 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930308
.. >>>>> [ RES MEM : 47.860561 GB ] [ VIRT MEM : 51.955326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727306.736282 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930308
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.4979683474288
.. >>>>> [ RES MEM : 60.359474 GB ] [ VIRT MEM : 64.455837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727345.507599 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930308
.. >>>>> [ RES MEM : 60.359474 GB ] [ VIRT MEM : 64.455837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 727345.593932 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930308
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42905979
* Number of fragmented tasks 25047
* Number of threads for PT2 33
* Memory (Gb) 108.1419487340748
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6155762261 0.364E-02 0.8982781275 0.0168944457 15069.7503
4 -229.6152830653 0.249E-02 0.8985162753 0.0168215982 18280.4679
5 -229.6159498045 0.196E-02 0.9021941125 0.0169687363 21357.9302
6 -229.6159745102 0.164E-02 0.9007570051 0.0170093137 24001.0980
7 -229.6171524266 0.187E-02 0.9077916116 0.0171994980 26206.2126
8 -229.6164194825 0.178E-02 0.9038906564 0.0170577141 28877.0582
9 -229.6170256755 0.164E-02 0.9104840809 0.0171041923 31426.4958
10 -229.6167139547 0.146E-02 0.9069044492 0.0170725647 32204.7171
11 -229.6166275637 0.132E-02 0.9073280315 0.0170486230 33552.3558
12 -229.6164632682 0.126E-02 0.9067348725 0.0170160594 35547.6500
13 -229.6157444291 0.137E-02 0.9013330647 0.0169125815 37042.9251
14 -229.6157236866 0.126E-02 0.9004403498 0.0169288761 39011.2573
15 -229.6155658842 0.119E-02 0.8988573136 0.0169118104 40938.6879
16 -229.6158070054 0.112E-02 0.9010898961 0.0169326231 41282.6786
17 -229.6158662889 0.105E-02 0.9013954056 0.0169440546 41992.0150
18 -229.6158066698 0.992E-03 0.9003194126 0.0169484262 44077.7480
19 -229.6155581842 0.974E-03 0.8987882960 0.0169029900 46753.3167
20 -229.6152955581 0.961E-03 0.8965973326 0.0168670183 48258.0725
21 -229.6151092025 0.933E-03 0.8946780326 0.0168548030 48935.5007
22 -229.6147778100 0.928E-03 0.8925746995 0.0168015667 50190.1223
23 -229.6146803493 0.892E-03 0.8921563568 0.0167787168 51275.1639
24 -229.6148126115 0.864E-03 0.8922504322 0.0168149349 52657.3197
25 -229.6149085419 0.826E-03 0.8923781772 0.0168396350 53321.1682
26 -229.6146735882 0.828E-03 0.8907113556 0.0168046530 54122.3623
27 -229.6143751186 0.851E-03 0.8887807971 0.0167602991 56317.9083
28 -229.6144401005 0.823E-03 0.8900399836 0.0167615692 58245.0357
29 -229.6145143159 0.797E-03 0.8905666848 0.0167700593 60055.6140
30 -229.6144476054 0.773E-03 0.8898739640 0.0167642276 61991.4107
31 -229.6142876734 0.773E-03 0.8890729068 0.0167343562 63113.3912
32 -229.6144936678 0.776E-03 0.8901135820 0.0167689594 64715.6235
33 -229.6146398774 0.766E-03 0.8912892961 0.0167881130 66132.0187
34 -229.6146088925 0.763E-03 0.8912891851 0.0167816538 67909.4111
35 -229.6147339869 0.751E-03 0.8922081812 0.0167995557 68918.5398
36 -229.6148030406 0.718E-03 0.8925029302 0.0168139995 69847.9781
37 -229.6148508069 0.700E-03 0.8928673090 0.0168182653 71501.9861
38 -229.6149721233 0.692E-03 0.8938279902 0.0168334444 71511.3368
39 -229.6150522109 0.679E-03 0.8942293010 0.0168500615 72470.0333
40 -229.6148814687 0.663E-03 0.8928957364 0.0168255296 73687.7126
41 -229.6150067319 0.658E-03 0.8942421751 0.0168357849 75362.9025
42 -229.6150919370 0.648E-03 0.8946299383 0.0168506243 76965.3760
43 -229.6150561853 0.634E-03 0.8944239324 0.0168429918 78417.2536
44 -229.6153554455 0.688E-03 0.8966925561 0.0168835331 79064.7112
45 -229.6154050406 0.675E-03 0.8970368622 0.0168904026 80096.5835
46 -229.6154502990 0.662E-03 0.8978602684 0.0168909762 80617.8186
47 -229.6154302550 0.648E-03 0.8977544937 0.0168881017 82149.8371
48 -229.6154363609 0.635E-03 0.8973625292 0.0168945328 83077.1607
49 -229.6154733486 0.623E-03 0.8975080254 0.0169025985 83804.6805
50 -229.6153108462 0.607E-03 0.8967270172 0.0168720389 85168.3622
51 -229.6153439536 0.595E-03 0.8967078791 0.0168802209 86197.3478
52 -229.6151544336 0.614E-03 0.8950563345 0.0168571231 86877.8798
53 -229.6152265828 0.607E-03 0.8958088363 0.0168620852 87521.3040
54 -229.6151238528 0.604E-03 0.8948625798 0.0168498476 88412.8246
55 -229.6152655243 0.610E-03 0.8959654209 0.0168698168 89417.1329
56 -229.6152207775 0.589E-03 0.8956068189 0.0168642423 89907.4322
57 -229.6152798664 0.581E-03 0.8957262612 0.0168791504 90892.1470
58 -229.6152685571 0.571E-03 0.8957537734 0.0168749008 91214.7635
59 -229.6152313953 0.563E-03 0.8954888059 0.0168685857 92543.4816
61 -229.6152975142 0.574E-03 0.8961024877 0.0168750671 92681.6102
62 -229.6152533977 0.568E-03 0.8959011204 0.0168664813 93441.7231
63 -229.6153099688 0.561E-03 0.8963020139 0.0168742184 94772.9295
64 -229.6153473027 0.554E-03 0.8967303841 0.0168777647 96447.8647
67 -229.6152043279 0.537E-03 0.8956712273 0.0168573886 96496.4310
68 -229.6152237645 0.529E-03 0.8961065994 0.0168560110 97296.1555
69 -229.6151897887 0.534E-03 0.8959097245 0.0168529637 98241.6230
70 -229.6151925368 0.526E-03 0.8959534764 0.0168523048 98684.1410
71 -229.6151333895 0.522E-03 0.8954061987 0.0168452857 99901.0898
72 -229.6151270434 0.515E-03 0.8954778446 0.0168414707 **********
74 -229.6151804238 0.503E-03 0.8957271556 0.0168524340 **********
75 -229.6151727516 0.497E-03 0.8954664716 0.0168547280 **********
76 -229.6150826818 0.498E-03 0.8947915237 0.0168422062 **********
77 -229.6152030406 0.504E-03 0.8957329686 0.0168582779 **********
78 -229.6151484083 0.500E-03 0.8952369276 0.0168518924 **********
79 -229.6150720543 0.500E-03 0.8946191441 0.0168409192 **********
80 -229.6150212860 0.496E-03 0.8944416762 0.0168301111 **********
81 -229.6150051087 0.490E-03 0.8945413365 0.0168249176 **********
82 -229.6150011011 0.484E-03 0.8945822378 0.0168229837 **********
83 -229.6150432857 0.480E-03 0.8949628549 0.0168284433 **********
84 -229.6150719512 0.475E-03 0.8952172105 0.0168316581 **********
85 -229.6150415575 0.471E-03 0.8948901244 0.0168293315 **********
86 -229.6150791164 0.467E-03 0.8950853339 0.0168357965 **********
87 -229.6151575445 0.449E-03 0.8957075107 0.0168459476 **********
88 -229.6151367168 0.445E-03 0.8955086785 0.0168434027 **********
90 -229.6151186523 0.435E-03 0.8952795947 0.0168419755 **********
91 -229.6150983504 0.431E-03 0.8949767789 0.0168414549 **********
92 -229.6150823114 0.426E-03 0.8948262979 0.0168396901 **********
93 -229.6151236518 0.424E-03 0.8951152702 0.0168455281 **********
94 -229.6151451956 0.420E-03 0.8952722918 0.0168487130 **********
95 -229.6150956666 0.418E-03 0.8947541925 0.0168443645 **********
96 -229.6151147027 0.412E-03 0.8949400834 0.0168457785 **********
97 -229.6151098804 0.407E-03 0.8949372484 0.0168450997 **********
98 -229.6150844362 0.404E-03 0.8947431476 0.0168424291 **********
99 -229.6151034696 0.400E-03 0.8947110287 0.0168475794 **********
100 -229.6151816201 0.404E-03 0.8953387250 0.0168585373 **********
101 -229.6151965042 0.400E-03 0.8955065209 0.0168600377 **********
102 -229.6151445784 0.400E-03 0.8950808295 0.0168529545 **********
103 -229.6151264970 0.396E-03 0.8949363113 0.0168506232 **********
104 -229.6150999197 0.393E-03 0.8945242286 0.0168502176 **********
105 -229.6150926594 0.389E-03 0.8946597183 0.0168454686 **********
106 -229.6151320988 0.388E-03 0.8949671067 0.0168509176 **********
108 -229.6150657547 0.383E-03 0.8944635427 0.0168412698 **********
110 -229.6150706678 0.377E-03 0.8946997407 0.0168383959 **********
111 -229.6151007027 0.375E-03 0.8950363649 0.0168409120 **********
112 -229.6150871465 0.372E-03 0.8950354080 0.0168375776 **********
113 -229.6150599311 0.370E-03 0.8947389292 0.0168358683 **********
114 -229.6150460921 0.367E-03 0.8945698689 0.0168350817 **********
115 -229.6150094551 0.365E-03 0.8943700200 0.0168285621 **********
116 -229.6150002694 0.358E-03 0.8943660746 0.0168266368 **********
118 -229.6150298028 0.356E-03 0.8945234850 0.0168313744 **********
119 -229.6150238007 0.353E-03 0.8943130465 0.0168327705 **********
120 -229.6150357857 0.350E-03 0.8944084608 0.0168337230 **********
121 -229.6150560592 0.348E-03 0.8946767902 0.0168348402 **********
122 -229.6150309429 0.346E-03 0.8944529331 0.0168321422 **********
123 -229.6150148514 0.343E-03 0.8943273789 0.0168299144 **********
124 -229.6149872691 0.342E-03 0.8941030973 0.0168265586 **********
125 -229.6149823879 0.339E-03 0.8940093821 0.0168265528 **********
126 -229.6149793960 0.336E-03 0.8939896523 0.0168259811 **********
127 -229.6149850148 0.334E-03 0.8940599872 0.0168261415 **********
128 -229.6150267412 0.331E-03 0.8945761382 0.0168294394 **********
129 -229.6150013015 0.329E-03 0.8944244520 0.0168254103 **********
130 -229.6150279497 0.328E-03 0.8946188368 0.0168291932 **********
131 -229.6150605360 0.327E-03 0.8949226263 0.0168336364 **********
132 -229.6150670101 0.325E-03 0.8949748623 0.0168339341 **********
133 -229.6150844799 0.323E-03 0.8951183386 0.0168355363 **********
134 -229.6151144933 0.322E-03 0.8952015988 0.0168416095 **********
135 -229.6151188056 0.319E-03 0.8952847050 0.0168417389 **********
136 -229.6151164138 0.317E-03 0.8953307435 0.0168404599 **********
137 -229.6151128401 0.315E-03 0.8953187252 0.0168398042 **********
138 -229.6150118566 0.314E-03 0.8946508708 0.0168232901 **********
139 -229.6150180193 0.311E-03 0.8945248284 0.0168270532 **********
141 -229.6150363156 0.307E-03 0.8947375329 0.0168283746 **********
142 -229.6150429827 0.305E-03 0.8946192337 0.0168320400 **********
143 -229.6150688175 0.304E-03 0.8947466540 0.0168362664 **********
144 -229.6150757682 0.302E-03 0.8948230654 0.0168376410 **********
145 -229.6150686161 0.300E-03 0.8947240651 0.0168372895 **********
146 -229.6150577533 0.298E-03 0.8946048696 0.0168362418 **********
147 -229.6150590420 0.296E-03 0.8946806196 0.0168360805 **********
148 -229.6150654794 0.294E-03 0.8948725860 0.0168347515 **********
149 -229.6150478864 0.293E-03 0.8946286544 0.0168337022 **********
150 -229.6150436170 0.294E-03 0.8945878584 0.0168331002 **********
151 -229.6150180459 0.293E-03 0.8943770418 0.0168299600 **********
152 -229.6149939787 0.292E-03 0.8941261129 0.0168274586 **********
153 -229.6149812640 0.291E-03 0.8940164352 0.0168261312 **********
154 -229.6149695103 0.289E-03 0.8938778066 0.0168256954 **********
155 -229.6149925773 0.288E-03 0.8941031869 0.0168281217 **********
156 -229.6150100602 0.287E-03 0.8942436299 0.0168301707 **********
157 -229.6149895087 0.286E-03 0.8940936242 0.0168268487 **********
158 -229.6150123260 0.285E-03 0.8941877547 0.0168309484 **********
159 -229.6149859669 0.284E-03 0.8939391590 0.0168279851 **********
160 -229.6149645719 0.283E-03 0.8936993952 0.0168261709 **********
161 -229.6149506995 0.282E-03 0.8936377537 0.0168239195 **********
162 -229.6149627261 0.282E-03 0.8937042048 0.0168263290 **********
163 -229.6149583958 0.281E-03 0.8935978652 0.0168267915 **********
165 -229.6149417430 0.278E-03 0.8935525048 0.0168231805 **********
167 -229.6149496649 0.276E-03 0.8936612658 0.0168236090 **********
168 -229.6149109102 0.277E-03 0.8933565653 0.0168182496 **********
169 -229.6149439648 0.277E-03 0.8935366977 0.0168242052 **********
170 -229.6149378231 0.275E-03 0.8935943247 0.0168214420 **********
171 -229.6149398656 0.274E-03 0.8935427529 0.0168227196 **********
172 -229.6149230957 0.273E-03 0.8933888059 0.0168207083 **********
173 -229.6149793961 0.277E-03 0.8937395853 0.0168296026 **********
174 -229.6149483311 0.274E-03 0.8935060907 0.0168258109 **********
175 -229.6149356142 0.273E-03 0.8934206151 0.0168240189 **********
176 -229.6149331554 0.271E-03 0.8934698000 0.0168223685 **********
177 -229.6149405932 0.270E-03 0.8935044393 0.0168241195 **********
179 -229.6149550402 0.267E-03 0.8936408457 0.0168257413 **********
180 -229.6149888065 0.268E-03 0.8939203738 0.0168302470 **********
181 -229.6149835318 0.266E-03 0.8939197802 0.0168287868 **********
182 -229.6149659105 0.265E-03 0.8937764711 0.0168264239 **********
183 -229.6149833151 0.265E-03 0.8938405220 0.0168296232 **********
185 -229.6149962472 0.262E-03 0.8939043111 0.0168317398 **********
186 -229.6150206262 0.257E-03 0.8939001412 0.0168380244 **********
187 -229.6149982833 0.256E-03 0.8937616782 0.0168350828 **********
188 -229.6149910002 0.255E-03 0.8936449342 0.0168346900 **********
189 -229.6149793151 0.254E-03 0.8935785167 0.0168326321 **********
190 -229.6150139235 0.255E-03 0.8938594847 0.0168367174 **********
191 -229.6149938843 0.254E-03 0.8937002313 0.0168339001 **********
192 -229.6149541720 0.256E-03 0.8933717466 0.0168286266 **********
193 -229.6149577413 0.255E-03 0.8933370899 0.0168298442 **********
194 -229.6149866350 0.255E-03 0.8936047692 0.0168327903 **********
195 -229.6149739614 0.254E-03 0.8934664367 0.0168317949 **********
196 -229.6149612504 0.254E-03 0.8932987734 0.0168308279 **********
197 -229.6149582428 0.253E-03 0.8933822603 0.0168290667 **********
198 -229.6149451149 0.252E-03 0.8932444138 0.0168277074 **********
199 -229.6149421215 0.250E-03 0.8932859238 0.0168265088 **********
201 -229.6149165629 0.249E-03 0.8930402336 0.0168234724 **********
202 -229.6149023474 0.248E-03 0.8929449975 0.0168213688 **********
203 -229.6149280339 0.248E-03 0.8931709261 0.0168245549 **********
205 -229.6149117387 0.246E-03 0.8931455990 0.0168213671 **********
206 -229.6148956187 0.245E-03 0.8929430490 0.0168201984 **********
207 -229.6149064962 0.244E-03 0.8930010943 0.0168221436 **********
208 -229.6148474778 0.242E-03 0.8926478125 0.0168122782 **********
209 -229.6148274803 0.242E-03 0.8925101001 0.0168093247 **********
210 -229.6148264904 0.241E-03 0.8924911863 0.0168091267 **********
212 -229.6148372116 0.239E-03 0.8925416858 0.0168112255 **********
213 -229.6148354214 0.238E-03 0.8925399802 0.0168107451 **********
214 -229.6148481787 0.237E-03 0.8927128235 0.0168120153 **********
215 -229.6148390253 0.236E-03 0.8926612753 0.0168104681 **********
216 -229.6148499989 0.235E-03 0.8927472280 0.0168117383 **********
217 -229.6148408280 0.234E-03 0.8926938448 0.0168099469 **********
218 -229.6148542730 0.233E-03 0.8928685661 0.0168107469 **********
219 -229.6148487790 0.232E-03 0.8928108220 0.0168103411 **********
220 -229.6148641107 0.232E-03 0.8929783308 0.0168119187 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 58.972092 GB ] [ VIRT MEM : 64.268639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 907577.746229 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41930308
.. >>>>> [ RES MEM : 58.972092 GB ] [ VIRT MEM : 64.268639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 907577.837280 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41930308
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8730945311579594
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.49796835
# PT2 -0.11689576 0.00023189
# rPT2 -0.11496301 0.00022806
#
# E+PT2 -229.61486411 0.00023189
# E+rPT2 -229.61293136 0.00022806
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 1.224694468933493E-002
E = -229.497968347429
Variance = 0.892978330773619
PT norm = 0.129660783297524
PT2 = -0.116895763221207
rPT2 = -0.114963014367247
E+PT2 = -229.614864110650 +/- 2.318923624046727E-004
E+rPT2 = -229.612931361796 +/- 2.280582653824242E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.588120778241
Vee = 238.647116005131
Vecp = 0.000000000000000E+000
T = 229.334806646893
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1226 -229.63446189
-0.1280 -229.63054971
-0.1331 -229.63010497
-0.1385 -229.63141316
-0.1457 -229.63085225
-0.1563 -229.62986436
-0.1738 -229.62836477
=========== ===================
* Number of unique beta determinants 3386399
* Number of unique alpha determinants 3256827
.. >>>>> [ RES MEM : 83.432171 GB ] [ VIRT MEM : 95.021534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1003994.908918 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 81.13719907402992
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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