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CBD/CBD_CIPSI/autoisomerization/D4h/AVTZ/CBD_D4h_CASPT2.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 12/03/2021 19:03:54
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h_CASPT2
Task server running : tcp://172.28.1.62:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.147620 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004769 s ] [ CPU TIME: 0.369931 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030270 s ] [ CPU TIME: 1.870541 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039769 s ] [ CPU TIME: 2.429648 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067616 s ] [ CPU TIME: 4.047482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070927 s ] [ CPU TIME: 4.246054 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078486 s ] [ CPU TIME: 4.598286 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084899 s ] [ CPU TIME: 4.904448 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088959 s ] [ CPU TIME: 5.174761 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089901 s ] [ CPU TIME: 5.241067 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255262 s ] [ CPU TIME: 15.561202 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.276093 s ] [ CPU TIME: 16.993544 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036686 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.285013 s ] [ CPU TIME: 17.606609 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036690 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.287670 s ] [ CPU TIME: 17.788565 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 1.024832 0.000000 0.000000
C 6.000000 0.000000 -1.024832 0.000000
C 6.000000 -1.024832 0.000000 0.000000
C 6.000000 0.000000 1.024832 0.000000
H 1.000000 2.100528 0.000000 0.000000
H 1.000000 0.000000 -2.100528 0.000000
H 1.000000 -2.100528 0.000000 0.000000
H 1.000000 0.000000 2.100528 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7398.28274536133 MB
Number of AO integrals : 625408134
cpu time : 7906.55407900000 s
wall time : 125.429195165634 s ( x 63.0359946785841 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.374065 GB ] [ VIRT MEM : 12.847820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.722597 s ] [ CPU TIME: 7916.006483 s ] <<<<< ..
Buffers : 527.9827 MB / core
19.06250 % in 62.0349509716034 s 9583.89732742310 MB
34.06250 % in 127.188840150833 s 11351.7445220947 MB
56.56250 % in 202.754263162613 s 11031.7433204651 MB
86.87500 % in 264.808933019638 s 10889.4142570496 MB
Molecular integrals provided:
Size of MO map 10744.4060173035 MB
Number of MO integrals: 551397204
cpu time : 18780.7844720000 s
wall time : 286.367980957031 s ( x 65.5826968128047 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.899929 s ] [ CPU TIME: 26693.398453 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.901497 s ] [ CPU TIME: 26693.501355 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.953253 s ] [ CPU TIME: 26696.907387 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 411.953907 s ] [ CPU TIME: 26696.950881 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 21.115833 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.032348 s ] [ CPU TIME: 26702.170228 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.558408 s ] [ CPU TIME: 26712.460372 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.559016 s ] [ CPU TIME: 26712.503973 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.631317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.559932 s ] [ CPU TIME: 26712.568473 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.566702 s ] [ CPU TIME: 26713.021716 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.567357 s ] [ CPU TIME: 26713.068774 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.581188 s ] [ CPU TIME: 26714.047197 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.581846 s ] [ CPU TIME: 26714.095985 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.560624 s ] [ CPU TIME: 26797.330819 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.574829 s ] [ CPU TIME: 26797.331586 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.623619 s ] [ CPU TIME: 26799.745340 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.624310 s ] [ CPU TIME: 26799.794244 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.668066 s ] [ CPU TIME: 26802.891096 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.727904 s ] [ CPU TIME: 26807.128731 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.851086 s ] [ CPU TIME: 26815.328972 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.851766 s ] [ CPU TIME: 26815.377392 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.852382 s ] [ CPU TIME: 26815.420795 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.858211 s ] [ CPU TIME: 26815.827490 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.858489 s ] [ CPU TIME: 26815.848356 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.859144 s ] [ CPU TIME: 26815.894440 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.870242 s ] [ CPU TIME: 26816.676851 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.870867 s ] [ CPU TIME: 26816.722126 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.871914 s ] [ CPU TIME: 26816.780831 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.873211 s ] [ CPU TIME: 26816.871273 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.875946 s ] [ CPU TIME: 26817.063196 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.376926 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.876503 s ] [ CPU TIME: 26817.102793 s ] <<<<< ..
* Energy of state 1 -153.6347661403127
* 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 : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.150414 s ] [ CPU TIME: 26835.976142 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.151047 s ] [ CPU TIME: 26836.022151 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.151789 s ] [ CPU TIME: 26836.075023 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.152082 s ] [ CPU TIME: 26836.096262 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.152349 s ] [ CPU TIME: 26836.115142 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6347661403127
* Estimated memory/thread (Gb) 0.2831220626831055E-06
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 23.379295 GB ] [ VIRT MEM : 30.002132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.203353 s ] [ CPU TIME: 26839.149290 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 23.381104 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.117659 s ] [ CPU TIME: 26869.396950 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.381195 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.125518 s ] [ CPU TIME: 26869.961282 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* 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 : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.189829 s ] [ CPU TIME: 26874.490649 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.5592591051790760E-02
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.63476614
# PT2 -0.88989081 0.00000000
# rPT2 -0.61816285 0.00000000
#
# E+PT2 -154.52465695 0.00000000
# E+rPT2 -154.25292899 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.634766140313
Variance = 2.44470182475135
PT norm = 0.663003337086094
PT2 = -0.889890805438423
rPT2 = -0.618162846015496
E+PT2 = -154.524656945751 +/- 0.000000000000000E+000
E+rPT2 = -154.252928986328 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.191505 s ] [ CPU TIME: 26874.609703 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8683461607372
Ven = -555.446546978591
Vee = 149.400960933003
Vecp = 0.000000000000000E+000
T = 153.542473744538
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.287621 s ] [ CPU TIME: 26881.419136 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.290325 s ] [ CPU TIME: 26881.604020 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.293162 s ] [ CPU TIME: 26881.795659 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.460903 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.329423 s ] [ CPU TIME: 26884.307174 s ] <<<<< ..
* Energy of state 1 -153.6707339541929
* S^2 of state 1 -0.5483280197268909E-18
* Saved determinants 9
--------------------------------------------------------------------------------
* 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 : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.389626 s ] [ CPU TIME: 26888.541956 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.389911 s ] [ CPU TIME: 26888.563012 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6707339541929
.. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.400081 s ] [ CPU TIME: 26889.282685 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.400390 s ] [ CPU TIME: 26889.304739 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4111497636884451E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4139966371 0.712E-01 2.3696315682 0.2951634569 6.1396
8 -154.4754335301 0.00 2.3766841529 0.3460600452 6.1398
========== ================= =========== =============== =============== =================
n_d = 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.574004 s ] [ CPU TIME: 26957.132445 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.574306 s ] [ CPU TIME: 26957.154080 s ] <<<<< ..
* Number of selectors 9
* 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 0.5160623719091116E-01
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67073395
# PT2 -0.80469958 0.00000000
# rPT2 -0.59781848 0.00000000
#
# E+PT2 -154.47543353 0.00000000
# E+rPT2 -154.26855244 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = -5.483280197268909E-019
E = -153.670733954193
Variance = 2.37668415291377
PT norm = 0.588268684518705
PT2 = -0.804699575885265
rPT2 = -0.597818484222559
E+PT2 = -154.475433530078 +/- 0.000000000000000E+000
E+rPT2 = -154.268552438415 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.533023274815
Vee = 149.386569067471
Vecp = 0.000000000000000E+000
T = 153.607374092415
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6182 -154.72764713
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.478622 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.625744 s ] [ CPU TIME: 26960.687201 s ] <<<<< ..
* Energy of state 1 -153.6866881815183
* S^2 of state 1 -0.4988691577759229E-18
* Saved determinants 19
--------------------------------------------------------------------------------
* Number of unique beta determinants 14
* Number of unique alpha determinants 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.681647 s ] [ CPU TIME: 26964.551933 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.681931 s ] [ CPU TIME: 26964.572287 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6866881815183
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.686930 s ] [ CPU TIME: 26964.923447 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.687264 s ] [ CPU TIME: 26964.947341 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4135292071849108E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4008206936 0.672E-01 2.3263899260 0.2740478939 6.4572
18 -154.4604630729 0.00 2.3390935578 0.3208716875 6.4575
========== ================= =========== =============== =============== =================
n_d = 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.224433 s ] [ CPU TIME: 27096.706005 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.224692 s ] [ CPU TIME: 27096.725525 s ] <<<<< ..
* Number of selectors 19
* 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 0.7643839003773320E-01
Summary at N_det = 19
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68668818
# PT2 -0.77377489 0.00000000
# rPT2 -0.58580625 0.00000000
#
# E+PT2 -154.46046307 0.00000000
# E+rPT2 -154.27249443 0.00000000
# ============ =============================
N_det = 19
N_states = 1
N_sop = 9
* State 1
< S^2 > = -4.988691577759229E-019
E = -153.686688181518
Variance = 2.33909355778951
PT norm = 0.566455371140210
PT2 = -0.773774891361335
rPT2 = -0.585806251044417
E+PT2 = -154.460463072880 +/- 0.000000000000000E+000
E+rPT2 = -154.272494432563 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.540303445251
Vee = 149.361515983642
Vecp = 0.000000000000000E+000
T = 153.623753119354
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5978 -154.46473552
-0.6182 -154.63818356
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.480537 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.374657 s ] [ CPU TIME: 27107.137264 s ] <<<<< ..
* Energy of state 1 -153.7028529537860
* S^2 of state 1 0.1919945056942792E-18
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 26
* Number of unique alpha determinants 26
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.440993 s ] [ CPU TIME: 27111.667635 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.441292 s ] [ CPU TIME: 27111.688688 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7028529537860
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.445788 s ] [ CPU TIME: 27112.002366 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.446063 s ] [ CPU TIME: 27112.022089 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) 0.4185260385274887E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3574917399 0.987E-01 2.2357330377 0.2394219515 7.3235
30 -154.4257114274 0.103E-01 2.2855093256 0.2836382345 11.2303
39 -154.4453186880 0.00 2.2979158882 0.2977785776 11.5489
========== ================= =========== =============== =============== =================
n_d = 40
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.034315 s ] [ CPU TIME: 27363.793792 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.034586 s ] [ CPU TIME: 27363.812697 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 0.1015288606166152
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70285295
# PT2 -0.74246573 0.00000000
# rPT2 -0.57210509 0.00000000
#
# E+PT2 -154.44531869 0.00000000
# E+rPT2 -154.27495805 0.00000000
# ============ =============================
N_det = 40
N_states = 1
N_sop = 15
* State 1
< S^2 > = 1.919945056942792E-019
E = -153.702852953786
Variance = 2.29791588821921
PT norm = 0.545690917639094
PT2 = -0.742465734184963
rPT2 = -0.572105093275283
E+PT2 = -154.445318687971 +/- 0.000000000000000E+000
E+rPT2 = -154.274958047061 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.547159434103
Vee = 149.335055717151
Vecp = 0.000000000000000E+000
T = 153.640904602430
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5858 -154.37782865
-0.5978 -154.41684991
-0.6182 -154.55406915
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.483017 GB ] [ VIRT MEM : 30.122517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.093112 s ] [ CPU TIME: 27367.616855 s ] <<<<< ..
* Energy of state 1 -153.7294464052824
* S^2 of state 1 -0.6872217008270306E-18
* Saved determinants 84
--------------------------------------------------------------------------------
* Number of unique beta determinants 44
* Number of unique alpha determinants 44
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.169107 s ] [ CPU TIME: 27372.633916 s ] <<<<< ..
* Number of generators 84
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.169376 s ] [ CPU TIME: 27372.652693 s ] <<<<< ..
* Number of selectors 84
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7294464052824
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.175332 s ] [ CPU TIME: 27373.056562 s ] <<<<< ..
* Number of generators 84
.. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.175617 s ] [ CPU TIME: 27373.076601 s ] <<<<< ..
* Number of selectors 84
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 84
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4289955899119377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3500012629 0.776E-01 2.1578859851 0.2166229307 12.4766
70 -154.4077734821 0.648E-02 2.2199387997 0.2518573526 14.9328
80 -154.4219805064 0.00 2.2324562229 0.2611576821 15.2071
========== ================= =========== =============== =============== =================
n_d = 84
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.448040 s ] [ CPU TIME: 28162.690955 s ] <<<<< ..
* Number of generators 84
.. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.448355 s ] [ CPU TIME: 28162.712050 s ] <<<<< ..
* Number of selectors 84
* 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 0.1424842443021830
Summary at N_det = 84
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72944641
# PT2 -0.69253410 0.00000000
# rPT2 -0.54912570 0.00000000
#
# E+PT2 -154.42198051 0.00000000
# E+rPT2 -154.27857211 0.00000000
# ============ =============================
N_det = 84
N_states = 1
N_sop = 24
* State 1
< S^2 > = -6.872217008270306E-019
E = -153.729446405282
Variance = 2.23245622292521
PT norm = 0.511035891237703
PT2 = -0.692534101165992
rPT2 = -0.549125704879857
E+PT2 = -154.421980506448 +/- 0.000000000000000E+000
E+rPT2 = -154.278572110162 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.567377611796
Vee = 149.300284051332
Vecp = 0.000000000000000E+000
T = 153.669300994445
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5721 -154.36493537
-0.5858 -154.36912694
-0.5978 -154.38802283
-0.6182 -154.47499235
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.492863 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.517775 s ] [ CPU TIME: 28167.323589 s ] <<<<< ..
* Energy of state 1 -153.7654907517372
* S^2 of state 1 -0.7485899740603968E-19
* Saved determinants 173
--------------------------------------------------------------------------------
* Number of unique beta determinants 86
* Number of unique alpha determinants 86
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.579650 s ] [ CPU TIME: 28171.476420 s ] <<<<< ..
* Number of generators 173
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.579928 s ] [ CPU TIME: 28171.497138 s ] <<<<< ..
* Number of selectors 173
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7654907517372
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.585398 s ] [ CPU TIME: 28171.889255 s ] <<<<< ..
* Number of generators 173
.. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.585672 s ] [ CPU TIME: 28171.909432 s ] <<<<< ..
* Number of selectors 173
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 173
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4501726370304823E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2959382228 0.108 1.9727663568 0.1728307541 18.5913
76 -154.3890672519 0.799E-02 2.1431329993 0.2174508876 20.0670
126 -154.3931291348 0.620E-02 2.1324524208 0.2206638375 21.1717
139 -154.3927827480 0.562E-02 2.1274725907 0.2208562226 25.0562
161 -154.3947059164 0.549E-02 2.1328205854 0.2219200597 26.1962
167 -154.3992425031 0.00 2.1408948207 0.2239641532 26.3522
========== ================= =========== =============== =============== =================
n_d = 173
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 514.969208 s ] [ CPU TIME: 29795.176037 s ] <<<<< ..
* Number of generators 173
.. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 514.969496 s ] [ CPU TIME: 29795.195775 s ] <<<<< ..
* Number of selectors 173
* 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 0.1973214258885903
Summary at N_det = 173
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76549075
# PT2 -0.63375175 0.00000000
# rPT2 -0.51778620 0.00000000
#
# E+PT2 -154.39924250 0.00000000
# E+rPT2 -154.28327695 0.00000000
# ============ =============================
N_det = 173
N_states = 1
N_sop = 53
* State 1
< S^2 > = -7.485899740603968E-020
E = -153.765490751737
Variance = 2.14089482067972
PT norm = 0.473248511080985
PT2 = -0.633751751337884
rPT2 = -0.517786202855750
E+PT2 = -154.399242503075 +/- 0.000000000000000E+000
E+rPT2 = -154.283276954593 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.563249199055
Vee = 149.235611867049
Vecp = 0.000000000000000E+000
T = 153.693800419531
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5491 -154.36100964
-0.5721 -154.36251016
-0.5858 -154.36491363
-0.5978 -154.37479548
-0.6182 -154.42520690
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.560658 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.126966 s ] [ CPU TIME: 29805.630923 s ] <<<<< ..
* Energy of state 1 -153.8042922891386
* S^2 of state 1 0.4503106856154618E-18
* Saved determinants 349
--------------------------------------------------------------------------------
* Number of unique beta determinants 146
* Number of unique alpha determinants 146
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.201192 s ] [ CPU TIME: 29810.365051 s ] <<<<< ..
* Number of generators 348
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.201481 s ] [ CPU TIME: 29810.387492 s ] <<<<< ..
* Number of selectors 348
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8042922891386
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.206548 s ] [ CPU TIME: 29810.745548 s ] <<<<< ..
* Number of generators 348
.. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.206821 s ] [ CPU TIME: 29810.765704 s ] <<<<< ..
* Number of selectors 348
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 348
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4920505717396736E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2980325912 0.745E-01 1.9500770500 0.1501616269 28.3976
140 -154.3660144523 0.576E-02 1.9985901630 0.1866955194 30.0732
163 -154.3693480793 0.602E-02 2.0084344724 0.1880384889 31.2533
194 -154.3719699970 0.588E-02 2.0191712267 0.1888204527 33.0893
209 -154.3739653461 0.578E-02 2.0327378071 0.1887931349 34.1643
210 -154.3739110484 0.575E-02 2.0323387226 0.1887914164 38.1243
214 -154.3736989318 0.564E-02 2.0307796822 0.1887847028 39.2064
234 -154.3740534113 0.552E-02 2.0328997574 0.1887894335 41.1253
278 -154.3752093095 0.538E-02 2.0357661080 0.1893686075 42.3630
281 -154.3750742935 0.532E-02 2.0348390328 0.1893586107 43.5572
282 -154.3750299266 0.531E-02 2.0345343910 0.1893553257 47.0205
284 -154.3749421300 0.527E-02 2.0339315436 0.1893488251 48.0464
316 -154.3772191693 0.543E-02 2.0403397997 0.1903673844 49.2932
341 -154.3790821458 0.00 2.0397203353 0.1914591281 49.5284
========== ================= =========== =============== =============== =================
n_d = 349
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 564.769585 s ] [ CPU TIME: 33224.329262 s ] <<<<< ..
* Number of generators 348
.. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 564.769928 s ] [ CPU TIME: 33224.351866 s ] <<<<< ..
* Number of selectors 348
* 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 0.2561061090267366
Summary at N_det = 349
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.80429229
# PT2 -0.57478986 0.00000000
# rPT2 -0.48242516 0.00000000
#
# E+PT2 -154.37908215 0.00000000
# E+rPT2 -154.28671745 0.00000000
# ============ =============================
N_det = 349
N_states = 1
N_sop = 96
* State 1
< S^2 > = 4.503106856154618E-019
E = -153.804292289139
Variance = 2.03972033534317
PT norm = 0.437560427932442
PT2 = -0.574789856637956
rPT2 = -0.482425156755666
E+PT2 = -154.379082145777 +/- 0.000000000000000E+000
E+rPT2 = -154.286717445894 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.568761182518
Vee = 149.174080502410
Vecp = 0.000000000000000E+000
T = 153.722042230232
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5178 -154.33365552
-0.5491 -154.34564997
-0.5721 -154.35086440
-0.5858 -154.35431763
-0.5978 -154.36143177
-0.6182 -154.39338877
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.247009 s ] [ CPU TIME: 33255.163881 s ] <<<<< ..
* Energy of state 1 -153.8518343909771
* S^2 of state 1 -0.1381727826306911E-18
* Saved determinants 700
--------------------------------------------------------------------------------
* Number of unique beta determinants 254
* Number of unique alpha determinants 254
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.355359 s ] [ CPU TIME: 33261.775483 s ] <<<<< ..
* Number of generators 700
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.355643 s ] [ CPU TIME: 33261.796347 s ] <<<<< ..
* Number of selectors 700
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8518343909771
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.362107 s ] [ CPU TIME: 33262.247132 s ] <<<<< ..
* Number of generators 700
.. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.362360 s ] [ CPU TIME: 33262.265084 s ] <<<<< ..
* Number of selectors 700
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 700
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5755693092942238E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2442547281 0.103 1.6315289350 0.1131280730 49.6775
282 -154.3535571325 0.637E-02 1.8995566196 0.1541926035 50.9809
289 -154.3530709365 0.622E-02 1.8966802465 0.1541260680 53.1585
291 -154.3539443033 0.625E-02 1.9009363958 0.1542839604 55.0115
301 -154.3539334831 0.634E-02 1.9012442676 0.1542721944 56.4799
339 -154.3544742112 0.601E-02 1.8994205886 0.1546787010 58.2965
350 -154.3551978912 0.600E-02 1.9017031710 0.1549577070 59.5765
358 -154.3545945613 0.587E-02 1.8993113494 0.1547682758 60.5836
362 -154.3543612975 0.581E-02 1.8980018704 0.1547315616 62.0145
369 -154.3534725988 0.573E-02 1.8954030298 0.1544189206 63.1395
376 -154.3526552933 0.564E-02 1.8938589473 0.1541002001 64.4691
393 -154.3530152354 0.552E-02 1.8952459884 0.1541789524 65.5805
399 -154.3538928790 0.556E-02 1.8997081307 0.1543285197 68.0095
419 -154.3560463731 0.562E-02 1.9097191446 0.1548455018 69.1035
430 -154.3559129403 0.549E-02 1.9093484614 0.1547833815 70.5538
439 -154.3554531253 0.538E-02 1.9067131433 0.1547149539 71.6219
443 -154.3552547602 0.533E-02 1.9055762617 0.1546854342 73.1157
459 -154.3546757830 0.515E-02 1.9034711427 0.1545078805 75.2965
479 -154.3565735023 0.519E-02 1.9116605621 0.1549367543 78.1594
504 -154.3577015916 0.512E-02 1.9144038135 0.1553972851 79.6085
507 -154.3575582933 0.509E-02 1.9136132791 0.1553739026 81.0425
519 -154.3576538908 0.508E-02 1.9136521988 0.1554629031 82.2615
535 -154.3578034413 0.497E-02 1.9150431897 0.1554293333 83.3265
540 -154.3573081851 0.493E-02 1.9134861612 0.1552549727 84.8965
553 -154.3586488989 0.499E-02 1.9173135746 0.1557407684 86.2635
564 -154.3592235890 0.500E-02 1.9177066972 0.1560805448 87.5262
571 -154.3590232424 0.494E-02 1.9178754112 0.1559565913 88.8845
585 -154.3598051661 0.492E-02 1.9219217743 0.1560683632 90.9755
607 -154.3598412048 0.484E-02 1.9196462059 0.1562943606 92.5825
610 -154.3597115801 0.481E-02 1.9189633729 0.1562705144 93.8966
628 -154.3616836763 0.491E-02 1.9243288514 0.1570434774 95.1802
640 -154.3611549358 0.482E-02 1.9216377511 0.1569385180 96.5212
651 -154.3614907833 0.483E-02 1.9224479813 0.1571059967 97.5238
677 -154.3604151976 0.465E-02 1.9170081638 0.1568886123 99.0070
687 -154.3592556362 0.00 1.9138282571 0.1564889288 99.8011
========== ================= =========== =============== =============== =================
n_d = 700
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.196745 s ] [ CPU TIME: 40202.331786 s ] <<<<< ..
* Number of generators 700
.. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.197022 s ] [ CPU TIME: 40202.350479 s ] <<<<< ..
* Number of selectors 700
* 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 0.3274577878542453
Summary at N_det = 700
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.85183439
# PT2 -0.50742125 0.00000000
# rPT2 -0.43876014 0.00000000
#
# E+PT2 -154.35925564 0.00000000
# E+rPT2 -154.29059453 0.00000000
# ============ =============================
N_det = 700
N_states = 1
N_sop = 175
* State 1
< S^2 > = -1.381727826306911E-019
E = -153.851834390977
Variance = 1.91382825707228
PT norm = 0.395586815694020
PT2 = -0.507421245257902
rPT2 = -0.438760140839344
E+PT2 = -154.359255636235 +/- 0.000000000000000E+000
E+rPT2 = -154.290594531816 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.553896393766
Vee = 149.090201849926
Vecp = 0.000000000000000E+000
T = 153.743513992126
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4824 -154.32955274
-0.5178 -154.33120741
-0.5491 -154.33790485
-0.5721 -154.34248198
-0.5858 -154.34573248
-0.5978 -154.35099284
-0.6182 -154.37191077
=========== ===================
* Number of unique alpha determinants 422
* Number of unique beta determinants 422
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.771885 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.273373 s ] [ CPU TIME: 40207.419228 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.274057 s ] [ CPU TIME: 40207.469055 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.274632 s ] [ CPU TIME: 40207.510052 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.274908 s ] [ CPU TIME: 40207.530125 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1405
* Number of threads for diagonalization 72
* Memory(Gb) 0.3915291279554367E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8520029608 0.000110 0.257E-01
2 -153.9053560452 0.000016 0.243E-02
3 -153.9063363789 0.000003 0.124E-03
4 -153.9064479298 0.000000 0.265E-05
5 -153.9064515904 0.000000 0.825E-07
6 -153.9064517120 0.000000 0.229E-08
7 -153.9064517152 0.000000 0.294E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.320585 s ] [ CPU TIME: 40210.800322 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.320891 s ] [ CPU TIME: 40210.822824 s ] <<<<< ..
* Energy of state 1 -153.9064517152470
* S^2 of state 1 0.4024269226155758E-10
* Saved determinants 1405
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.431177 s ] [ CPU TIME: 40216.526907 s ] <<<<< ..
* Number of generators 1403
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.431463 s ] [ CPU TIME: 40216.549065 s ] <<<<< ..
* Number of selectors 1403
* Number of comb teeth 59
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9064517152470
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.442868 s ] [ CPU TIME: 40217.365054 s ] <<<<< ..
* Number of generators 1403
.. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 665.443164 s ] [ CPU TIME: 40217.385493 s ] <<<<< ..
* Number of selectors 1403
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 1403
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7433368194848299E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3434287691 0.988E-03 1.7675320688 0.1234126859 87.4522
8 -154.3436584349 0.262E-03 1.7679594257 0.1234938472 88.7944
9 -154.3435884698 0.230E-03 1.7675694911 0.1234801945 93.6781
11 -154.3436007167 0.236E-03 1.7675810598 0.1234852451 96.1295
========== ================= =========== =============== =============== =================
n_d = 1405
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.529757 s ] [ CPU TIME: 46920.441643 s ] <<<<< ..
* Number of generators 1403
.. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.530003 s ] [ CPU TIME: 46920.457751 s ] <<<<< ..
* Number of selectors 1403
* 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 0.4080752969542801
Summary at N_det = 1405
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.90645172
# PT2 -0.43714900 0.00023617
# rPT2 -0.38910079 0.00021021
#
# E+PT2 -154.34360072 0.00023617
# E+rPT2 -154.29555251 0.00021021
# ============ =============================
N_det = 1405
N_states = 1
N_sop = 338
* State 1
< S^2 > = 4.024269226155758E-011
E = -153.906451715247
Variance = 1.76758105982036
PT norm = 0.351404674278545
PT2 = -0.437149001444944
rPT2 = -0.389100794469412
E+PT2 = -154.343600716692 +/- 2.361703569450263E-004
E+rPT2 = -154.295552509716 +/- 2.102122461990980E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.562166837383
Vee = 149.013333032155
Vecp = 0.000000000000000E+000
T = 153.774035929243
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4388 -154.33440024
-0.4824 -154.33235468
-0.5178 -154.33234850
-0.5491 -154.33578136
-0.5721 -154.33884928
-0.5858 -154.34128851
-0.5978 -154.34502693
=========== ===================
* Number of unique alpha determinants 730
* Number of unique beta determinants 730
.. >>>>> [ RES MEM : 23.515602 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.597765 s ] [ CPU TIME: 46924.807921 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2812
* Number of threads for diagonalization 72
* Memory(Gb) 0.7186811417341232E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9064607125 0.000006 0.239E-01
2 -153.9641110529 0.000009 0.165E-02
3 -153.9650355778 0.000002 0.140E-03
4 -153.9651599646 0.000000 0.252E-05
5 -153.9651649054 0.000000 0.875E-07
6 -153.9651650743 0.000000 0.301E-08
7 -153.9651650801 0.000000 0.110E-09
8 -153.9651650803 -0.000000 0.403E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.665959 s ] [ CPU TIME: 46929.579190 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.666292 s ] [ CPU TIME: 46929.603396 s ] <<<<< ..
* Energy of state 1 -153.9651650803177
* S^2 of state 1 -0.1525892904185994E-11
* Saved determinants 2812
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.828348 s ] [ CPU TIME: 46936.675462 s ] <<<<< ..
* Number of generators 2806
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.828645 s ] [ CPU TIME: 46936.697549 s ] <<<<< ..
* Number of selectors 2806
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9651650803177
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.838482 s ] [ CPU TIME: 46937.391792 s ] <<<<< ..
* Number of generators 2806
.. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.838763 s ] [ CPU TIME: 46937.412396 s ] <<<<< ..
* Number of selectors 2806
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 2806
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1078128800541163
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3337309430 0.231E-03 1.6061911335 0.0950205014 165.9098
19 -154.3339066909 0.140E-03 1.6071026701 0.0950461635 169.1744
========== ================= =========== =============== =============== =================
n_d = 2812
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 936.889188 s ] [ CPU TIME: 59123.891586 s ] <<<<< ..
* Number of generators 2806
.. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 936.889469 s ] [ CPU TIME: 59123.911600 s ] <<<<< ..
* Number of selectors 2806
* 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 0.4926358746761191
Summary at N_det = 2812
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.96516508
# PT2 -0.36874161 0.00013959
# rPT2 -0.33673613 0.00012747
#
# E+PT2 -154.33390669 0.00013959
# E+rPT2 -154.30190121 0.00012747
# ============ =============================
N_det = 2812
N_states = 1
N_sop = 644
* State 1
< S^2 > = -1.525892904185994E-012
E = -153.965165080318
Variance = 1.60710267011113
PT norm = 0.308295578063775
PT2 = -0.368741610585944
rPT2 = -0.336736133043895
E+PT2 = -154.333906690904 +/- 1.395896561649842E-004
E+rPT2 = -154.301901213362 +/- 1.274737639596225E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.567600552519
Vee = 148.929993096358
Vecp = 0.000000000000000E+000
T = 153.804096215106
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3891 -154.34272718
-0.4388 -154.33907443
-0.4824 -154.33653542
-0.5178 -154.33557054
-0.5491 -154.33705676
-0.5721 -154.33881654
-0.5858 -154.34040809
=========== ===================
* Number of unique alpha determinants 1268
* Number of unique beta determinants 1268
.. >>>>> [ RES MEM : 23.535553 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 936.973046 s ] [ CPU TIME: 59129.458648 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5628
* Number of threads for diagonalization 72
* Memory(Gb) 0.1337655261158943E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9653030277 0.000078 0.203E-01
2 -154.0223632375 0.000004 0.110E-02
3 -154.0231217962 0.000001 0.116E-03
4 -154.0232331365 0.000000 0.196E-05
5 -154.0232371058 0.000000 0.903E-07
6 -154.0232372580 0.000000 0.527E-08
7 -154.0232372668 0.000000 0.189E-09
8 -154.0232372672 0.000000 0.596E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 937.106996 s ] [ CPU TIME: 59139.018562 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 937.107345 s ] [ CPU TIME: 59139.043618 s ] <<<<< ..
* Energy of state 1 -154.0232372672243
* S^2 of state 1 0.1440320718939024E-11
* Saved determinants 5628
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 937.428590 s ] [ CPU TIME: 59152.730907 s ] <<<<< ..
* Number of generators 5624
.. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 937.428888 s ] [ CPU TIME: 59152.753322 s ] <<<<< ..
* Number of selectors 5624
* Number of comb teeth 92
* pt2_n_tasks_max 1
* PT2 Energy denominator -154.0232372672243
.. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 937.437945 s ] [ CPU TIME: 59153.393000 s ] <<<<< ..
* Number of generators 5624
.. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 937.438254 s ] [ CPU TIME: 59153.415041 s ] <<<<< ..
* Number of selectors 5624
* Number of comb teeth 92
* pt2_n_tasks_max 1
* Number of tasks 5624
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1748185101151466
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3265264055 0.102E-02 1.4205535960 0.0717469456 324.8020
32 -154.3266363141 0.124E-03 1.4223859409 0.0717233553 329.3481
33 -154.3266291746 0.113E-03 1.4223922159 0.0717205115 330.4471
34 -154.3266641791 0.107E-03 1.4225868712 0.0717271608 338.0683
========== ================= =========== =============== =============== =================
n_d = 5628
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.094414 s ] [ CPU TIME: 83708.575085 s ] <<<<< ..
* Number of generators 5624
.. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.094707 s ] [ CPU TIME: 83708.597045 s ] <<<<< ..
* Number of selectors 5624
* Number of comb teeth 92
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5762652462288007
Summary at N_det = 5628
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.02323727
# PT2 -0.30342691 0.00010662
# rPT2 -0.28311955 0.00009948
#
# E+PT2 -154.32666418 0.00010662
# E+rPT2 -154.30635682 0.00009948
# ============ =============================
N_det = 5628
N_states = 1
N_sop = 1263
* State 1
< S^2 > = 1.440320718939024E-012
E = -154.023237267224
Variance = 1.42258687118402
PT norm = 0.267819268832377
PT2 = -0.303426911851054
rPT2 = -0.283119550349433
E+PT2 = -154.326664179075 +/- 1.066171599586029E-004
E+rPT2 = -154.306356817574 +/- 9.948162541966819E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.568337607450
Vee = 148.843235000954
Vecp = 0.000000000000000E+000
T = 153.833519178535
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3367 -154.32988440
-0.3891 -154.33553111
-0.4388 -154.33596578
-0.4824 -154.33525298
-0.5178 -154.33489237
-0.5491 -154.33595046
-0.5721 -154.33724640
=========== ===================
* Number of unique alpha determinants 2318
* Number of unique beta determinants 2318
.. >>>>> [ RES MEM : 23.680168 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.200706 s ] [ CPU TIME: 83716.054244 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11260
* Number of threads for diagonalization 72
* Memory(Gb) 0.2563738450407982E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0232421277 0.000002 0.163E-01
2 -154.0753559542 0.000002 0.701E-03
3 -154.0760741569 0.000000 0.116E-03
4 -154.0761698885 0.000000 0.269E-05
5 -154.0761745586 0.000000 0.131E-06
6 -154.0761747895 0.000000 0.456E-08
7 -154.0761747994 0.000000 0.150E-09
8 -154.0761747998 0.000000 0.593E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.692741 GB ] [ VIRT MEM : 30.291111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.493206 s ] [ CPU TIME: 83737.028995 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.689728 GB ] [ VIRT MEM : 30.286072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.493929 s ] [ CPU TIME: 83737.083418 s ] <<<<< ..
* Energy of state 1 -154.0761747998031
* S^2 of state 1 0.1354510672504964E-11
* Saved determinants 11260
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.194218 s ] [ CPU TIME: 83769.974836 s ] <<<<< ..
* Number of generators 11251
.. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.194546 s ] [ CPU TIME: 83769.999818 s ] <<<<< ..
* Number of selectors 11251
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0761747998031
.. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.206533 s ] [ CPU TIME: 83770.848219 s ] <<<<< ..
* Number of generators 11251
.. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.206842 s ] [ CPU TIME: 83770.870760 s ] <<<<< ..
* Number of selectors 11251
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 11569
* Number of fragmented tasks 318
* Number of threads for PT2 72
* Memory (Gb) 0.3088656469061971
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3207158264 0.913E-03 1.2291134291 0.0532742626 330.0220
18 -154.3218522961 0.260E-03 1.2359554566 0.0534729967 332.3918
19 -154.3218250254 0.247E-03 1.2361439936 0.0534550639 345.5902
20 -154.3218574135 0.231E-03 1.2363499814 0.0534590964 363.5812
========== ================= =========== =============== =============== =================
n_d = 11260
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1644.849109 s ] [ CPU TIME: 109855.288788 s ] <<<<< ..
* Number of generators 11251
.. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1644.849492 s ] [ CPU TIME: 109855.316602 s ] <<<<< ..
* Number of selectors 11251
* 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 0.6525208228555148
Summary at N_det = 11260
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.07617480
# PT2 -0.24569802 0.00021813
# rPT2 -0.23322737 0.00020706
#
# E+PT2 -154.32187282 0.00021813
# E+rPT2 -154.30940217 0.00020706
# ============ =============================
N_det = 11260
N_states = 1
N_sop = 2459
* State 1
< S^2 > = 1.354510672504964E-012
E = -154.076174799803
Variance = 1.23624525741820
PT norm = 0.231235607319670
PT2 = -0.245698018685099
rPT2 = -0.233227372954996
E+PT2 = -154.321872818488 +/- 2.181272657874211E-004
E+rPT2 = -154.309402172758 +/- 2.070560008652674E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.587080279847
Vee = 148.781245961329
Vecp = 0.000000000000000E+000
T = 153.861313357977
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2831 -154.32363808
-0.3367 -154.32653106
-0.3891 -154.33075044
-0.4388 -154.33225045
-0.4824 -154.33253465
-0.5178 -154.33270696
-0.5491 -154.33369849
=========== ===================
* Number of unique alpha determinants 4374
* Number of unique beta determinants 4374
.. >>>>> [ RES MEM : 23.899269 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1645.035786 s ] [ CPU TIME: 109868.459751 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 22525
* Number of threads for diagonalization 72
* Memory(Gb) 0.4995958134531975E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0761839284 0.000004 0.118E-01
2 -154.1195016057 0.000001 0.444E-03
3 -154.1202089635 0.000000 0.926E-04
4 -154.1202816786 0.000000 0.452E-05
5 -154.1202884833 0.000000 0.310E-06
6 -154.1202890472 0.000000 0.146E-07
7 -154.1202890821 0.000000 0.800E-09
8 -154.1202890840 0.000000 0.488E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.922459 GB ] [ VIRT MEM : 30.493225 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1646.115623 s ] [ CPU TIME: 109944.934445 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.913460 GB ] [ VIRT MEM : 30.477928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1646.117323 s ] [ CPU TIME: 109945.055328 s ] <<<<< ..
* Energy of state 1 -154.1202890840485
* S^2 of state 1 0.1199598981961177E-10
* Saved determinants 22525
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1646.863433 s ] [ CPU TIME: 109971.443405 s ] <<<<< ..
* Number of generators 22497
.. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1646.863773 s ] [ CPU TIME: 109971.468494 s ] <<<<< ..
* Number of selectors 22497
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.1202890840485
.. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1646.881194 s ] [ CPU TIME: 109972.700343 s ] <<<<< ..
* Number of generators 22497
.. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1646.881529 s ] [ CPU TIME: 109972.725437 s ] <<<<< ..
* Number of selectors 22497
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23131
* Number of fragmented tasks 317
* Number of threads for PT2 72
* Memory (Gb) 0.5769462182745337
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3201546889 0.503E-03 1.0703473909 0.0406206863 442.7437
18 -154.3200625819 0.237E-03 1.0688824832 0.0406236240 452.7377
19 -154.3199223205 0.265E-03 1.0684260498 0.0405909034 461.6908
20 -154.3200188634 0.273E-03 1.0686366123 0.0406179742 486.8989
22 -154.3200014416 0.250E-03 1.0684414186 0.0406178980 512.0718
========== ================= =========== =============== =============== =================
n_d = 22525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2159.053805 s ] [ CPU TIME: 146716.610509 s ] <<<<< ..
* Number of generators 22497
.. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2159.054133 s ] [ CPU TIME: 146716.634841 s ] <<<<< ..
* Number of selectors 22497
* 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 0.7152574434725960
Summary at N_det = 22525
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12028908
# PT2 -0.19971236 0.00025025
# rPT2 -0.19191709 0.00024048
#
# E+PT2 -154.32000144 0.00025025
# E+rPT2 -154.31220617 0.00024048
# ============ =============================
N_det = 22525
N_states = 1
N_sop = 4790
* State 1
< S^2 > = 1.199598981961177E-011
E = -154.120289084049
Variance = 1.06844141858285
PT norm = 0.201538825072046
PT2 = -0.199712357600007
rPT2 = -0.191917088858119
E+PT2 = -154.320001441649 +/- 2.502497889357324E-004
E+rPT2 = -154.312206172907 +/- 2.404819188810319E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.595406241534
Vee = 148.717993164158
Vecp = 0.000000000000000E+000
T = 153.888777832590
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2332 -154.32523285
-0.2831 -154.32443843
-0.3367 -154.32582991
-0.3891 -154.32870098
-0.4388 -154.33014487
-0.4824 -154.33069314
-0.5178 -154.33105210
=========== ===================
* Number of unique alpha determinants 8362
* Number of unique beta determinants 8362
.. >>>>> [ RES MEM : 24.357445 GB ] [ VIRT MEM : 30.824944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2159.546520 s ] [ CPU TIME: 146751.790717 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 45052
* Number of threads for diagonalization 72
* Memory(Gb) 0.9803412482142448E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1202896616 0.000000 0.816E-02
2 -154.1536773842 0.000001 0.359E-03
3 -154.1543970737 0.000000 0.589E-04
4 -154.1544644601 0.000000 0.586E-05
5 -154.1544732335 0.000000 0.505E-06
6 -154.1544741372 0.000000 0.262E-07
7 -154.1544742018 0.000000 0.166E-08
8 -154.1544742062 0.000000 0.134E-09
9 -154.1544742066 0.000000 0.105E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 24.400425 GB ] [ VIRT MEM : 30.878292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2163.056381 s ] [ CPU TIME: 147003.871668 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.380451 GB ] [ VIRT MEM : 30.847523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2163.059598 s ] [ CPU TIME: 147004.103344 s ] <<<<< ..
* Energy of state 1 -154.1544742065643
* S^2 of state 1 0.1670286737841190E-11
* Saved determinants 45052
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2164.500570 s ] [ CPU TIME: 147061.209995 s ] <<<<< ..
* Number of generators 45012
.. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2164.500972 s ] [ CPU TIME: 147061.239276 s ] <<<<< ..
* Number of selectors 45012
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.1544742065643
.. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2164.540765 s ] [ CPU TIME: 147064.056909 s ] <<<<< ..
* Number of generators 45012
.. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2164.541479 s ] [ CPU TIME: 147064.108164 s ] <<<<< ..
* Number of selectors 45012
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 50321
* Number of fragmented tasks 4337
* Number of threads for PT2 72
* Memory (Gb) 1.113036681860685
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3174654306 0.797E-03 0.9091873585 0.0317125261 527.7747
14 -154.3183786302 0.419E-03 0.9173619234 0.0317690298 561.7532
15 -154.3183610431 0.390E-03 0.9171414501 0.0317678401 574.5809
17 -154.3186246840 0.400E-03 0.9184981141 0.0318187500 577.7891
18 -154.3186639538 0.379E-03 0.9183755442 0.0318363057 611.0211
19 -154.3185258513 0.384E-03 0.9174213276 0.0318137258 643.0568
20 -154.3185370426 0.354E-03 0.9175227029 0.0318156520 679.0713
22 -154.3185541425 0.332E-03 0.9171389551 0.0318329340 688.7768
23 -154.3185089265 0.321E-03 0.9167498113 0.0318288342 692.2830
24 -154.3184075999 0.332E-03 0.9163737352 0.0318025395 709.1243
25 -154.3184157161 0.318E-03 0.9163309016 0.0318071747 722.5426
26 -154.3183053172 0.325E-03 0.9155633365 0.0317925423 745.5482
========== ================= =========== =============== =============== =================
n_d = 45052
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2910.316588 s ] [ CPU TIME: 200567.984294 s ] <<<<< ..
* Number of generators 45012
.. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2910.316985 s ] [ CPU TIME: 200568.013442 s ] <<<<< ..
* Number of selectors 45012
* 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 0.7647844559290515
Summary at N_det = 45052
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15447421
# PT2 -0.16383111 0.00032544
# rPT2 -0.15878300 0.00031541
#
# E+PT2 -154.31830532 0.00032544
# E+rPT2 -154.31325720 0.00031541
# ============ =============================
N_det = 45052
N_states = 1
N_sop = 9315
* State 1
< S^2 > = 1.670286737841190E-012
E = -154.154474206564
Variance = 0.915563336502816
PT norm = 0.178304633375846
PT2 = -0.163831110590642
rPT2 = -0.158782995492576
E+PT2 = -154.318305317155 +/- 3.254381805987508E-004
E+rPT2 = -154.313257202057 +/- 3.154104795897979E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.619388165570
Vee = 148.675498076680
Vecp = 0.000000000000000E+000
T = 153.921069721588
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1919 -154.31829387
-0.2332 -154.32182798
-0.2831 -154.32271164
-0.3367 -154.32416601
-0.3891 -154.32656316
-0.4388 -154.32800024
-0.4824 -154.32871457
=========== ===================
* Number of unique alpha determinants 16438
* Number of unique beta determinants 16438
.. >>>>> [ RES MEM : 25.397274 GB ] [ VIRT MEM : 31.713837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2911.884034 s ] [ CPU TIME: 200678.951100 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 90108
* Number of threads for diagonalization 72
* Memory(Gb) 0.1946422122418880
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1544752891 0.000000 0.535E-02
2 -154.1783638969 0.000000 0.242E-03
3 -154.1789708114 0.000000 0.335E-04
4 -154.1790350363 0.000000 0.350E-05
5 -154.1790439528 0.000000 0.359E-06
6 -154.1790448127 0.000000 0.300E-07
7 -154.1790448901 0.000000 0.309E-08
8 -154.1790448984 0.000000 0.351E-09
9 -154.1790448994 0.000000 0.402E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.510086 GB ] [ VIRT MEM : 31.847702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2924.442619 s ] [ CPU TIME: 201578.208701 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.469818 GB ] [ VIRT MEM : 31.786659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2924.448402 s ] [ CPU TIME: 201578.624739 s ] <<<<< ..
* Energy of state 1 -154.1790448994358
* S^2 of state 1 0.5490405157558616E-11
* Saved determinants 90108
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2926.709009 s ] [ CPU TIME: 201642.752685 s ] <<<<< ..
* Number of generators 89893
.. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2926.709535 s ] [ CPU TIME: 201642.791232 s ] <<<<< ..
* Number of selectors 89893
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -154.1790448994358
.. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2926.764035 s ] [ CPU TIME: 201646.704598 s ] <<<<< ..
* Number of generators 89893
.. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2926.764548 s ] [ CPU TIME: 201646.741900 s ] <<<<< ..
* Number of selectors 89893
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 102213
* Number of fragmented tasks 5161
* Number of threads for PT2 72
* Memory (Gb) 2.185261108390987
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3172511277 0.234E-02 0.7937698246 0.0260918188 543.8168
7 -154.3172648458 0.976E-03 0.7970025763 0.0259950179 588.6377
8 -154.3169704457 0.924E-03 0.7953379750 0.0259486740 633.7957
9 -154.3168341177 0.827E-03 0.7949049960 0.0259058339 685.2488
11 -154.3167323714 0.700E-03 0.7942142251 0.0258870423 688.9017
12 -154.3168815671 0.677E-03 0.7945605042 0.0259289111 743.4288
13 -154.3169209649 0.652E-03 0.7947660509 0.0259407419 783.3317
14 -154.3170310003 0.593E-03 0.7955574384 0.0259563753 808.5977
15 -154.3169288661 0.561E-03 0.7951696968 0.0259318991 841.6360
17 -154.3167617479 0.464E-03 0.7942022797 0.0258930112 876.2637
18 -154.3167269216 0.419E-03 0.7939595225 0.0258866168 947.9492
19 -154.3166808136 0.398E-03 0.7936634885 0.0258798631 965.1054
22 -154.3166600785 0.358E-03 0.7938062607 0.0258686611 984.2497
23 -154.3165831293 0.350E-03 0.7934787497 0.0258532268 1032.1799
24 -154.3166682568 0.329E-03 0.7941467814 0.0258663048 1047.4136
25 -154.3166730435 0.315E-03 0.7943882881 0.0258609502 1083.3727
27 -154.3165751633 0.310E-03 0.7936041508 0.0258528227 1120.4477
28 -154.3166257468 0.316E-03 0.7937465227 0.0258678186 1135.8078
29 -154.3166920510 0.312E-03 0.7942821290 0.0258747385 1154.6222
30 -154.3167740592 0.296E-03 0.7950618277 0.0258795684 1326.5108
35 -154.3168272532 0.248E-03 0.7951214217 0.0258976809 1334.2246
36 -154.3168304102 0.241E-03 0.7951169954 0.0258986092 1380.0572
39 -154.3169137048 0.225E-03 0.7957242188 0.0259078930 1396.5679
40 -154.3168793298 0.222E-03 0.7954895799 0.0259021254 1399.2694
========== ================= =========== =============== =============== =================
n_d = 90108
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4363.299597 s ] [ CPU TIME: 304709.979309 s ] <<<<< ..
* Number of generators 89893
.. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4363.300091 s ] [ CPU TIME: 304710.015443 s ] <<<<< ..
* Number of selectors 89893
* 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 0.8010140436098057
Summary at N_det = 90108
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17904490
# PT2 -0.13783443 0.00022168
# rPT2 -0.13435437 0.00021608
#
# E+PT2 -154.31687933 0.00022168
# E+rPT2 -154.31339927 0.00021608
# ============ =============================
N_det = 90108
N_states = 1
N_sop = 17549
* State 1
< S^2 > = 5.490405157558616E-012
E = -154.179044899436
Variance = 0.795489579919710
PT norm = 0.160941372539763
PT2 = -0.137834430385807
rPT2 = -0.134354366731367
E+PT2 = -154.316879329822 +/- 2.216812945258876E-004
E+rPT2 = -154.313399266167 +/- 2.160842531060534E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.648142727109
Vee = 148.644034336025
Vecp = 0.000000000000000E+000
T = 153.956717330911
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1588 -154.31418060
-0.1919 -154.31640781
-0.2332 -154.31944217
-0.2831 -154.32086594
-0.3367 -154.32241826
-0.3891 -154.32458327
-0.4388 -154.32600939
=========== ===================
* Number of unique beta determinants 31293
* Number of unique alpha determinants 31293
.. >>>>> [ RES MEM : 26.757454 GB ] [ VIRT MEM : 32.804562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4368.297687 s ] [ CPU TIME: 305065.206281 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 180222
* Number of threads for diagonalization 72
* Memory(Gb) 0.3819422051310539
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1790450027 0.000000 0.372E-02
2 -154.1958363002 0.000000 0.201E-03
3 -154.1963215681 0.000000 0.430E-04
4 -154.1963898656 0.000000 0.744E-05
5 -154.1964051902 0.000000 0.110E-05
6 -154.1964075005 0.000000 0.960E-07
7 -154.1964077479 0.000000 0.136E-07
8 -154.1964077823 0.000000 0.194E-08
9 -154.1964077880 0.000000 0.299E-09
10 -154.1964077889 0.000000 0.409E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.928764 GB ] [ VIRT MEM : 33.010159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4413.158213 s ] [ CPU TIME: 308272.029237 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.840191 GB ] [ VIRT MEM : 32.889057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4413.173125 s ] [ CPU TIME: 308273.101249 s ] <<<<< ..
* Energy of state 1 -154.1964077889153
* S^2 of state 1 0.3101769530111873E-11
* Saved determinants 180222
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4417.380497 s ] [ CPU TIME: 308370.456163 s ] <<<<< ..
* Number of generators 179420
.. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4417.381227 s ] [ CPU TIME: 308370.509070 s ] <<<<< ..
* Number of selectors 179420
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.1964077889153
.. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4417.522012 s ] [ CPU TIME: 308380.619647 s ] <<<<< ..
* Number of generators 179420
.. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4417.522806 s ] [ CPU TIME: 308380.677432 s ] <<<<< ..
* Number of selectors 179420
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 201588
* Number of fragmented tasks 5812
* Number of threads for PT2 72
* Memory (Gb) 4.329787907749415
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3158322807 0.634E-03 0.7112639399 0.0217643835 574.1596
4 -154.3157369472 0.465E-03 0.7086306796 0.0217912111 712.5564
5 -154.3153758438 0.475E-03 0.7045346564 0.0217934025 776.8465
6 -154.3153081268 0.384E-03 0.7042864586 0.0217646207 947.3886
8 -154.3158331501 0.473E-03 0.7057413632 0.0218936911 966.3735
9 -154.3157942848 0.435E-03 0.7056378816 0.0218820978 1080.4985
12 -154.3159527722 0.405E-03 0.7061835633 0.0219243529 1208.7416
14 -154.3158712069 0.316E-03 0.7055254872 0.0219084507 1212.5194
15 -154.3161429207 0.397E-03 0.7066716099 0.0219674698 1247.3468
17 -154.3160204908 0.363E-03 0.7058729364 0.0219481794 1306.4845
18 -154.3159999532 0.363E-03 0.7058605060 0.0219373947 1338.8895
19 -154.3159733281 0.344E-03 0.7064076991 0.0219143029 1360.8594
20 -154.3159614830 0.328E-03 0.7062642645 0.0219156566 1505.9505
22 -154.3158046927 0.296E-03 0.7051260953 0.0218964846 1512.0865
24 -154.3158474606 0.272E-03 0.7061980628 0.0218805244 1529.6605
25 -154.3157780165 0.270E-03 0.7058223209 0.0218665443 1542.5117
26 -154.3157920275 0.248E-03 0.7061952347 0.0218583525 1564.0615
27 -154.3159291609 0.276E-03 0.7067884364 0.0218871703 1686.6196
28 -154.3159999697 0.275E-03 0.7073686825 0.0218943939 1691.2614
29 -154.3160401364 0.266E-03 0.7077188659 0.0218995511 1740.1033
30 -154.3161691649 0.288E-03 0.7084146196 0.0219241531 1789.3676
31 -154.3162228161 0.275E-03 0.7087129980 0.0219361304 1894.4060
34 -154.3162116923 0.242E-03 0.7089194054 0.0219231679 1981.6167
36 -154.3162053887 0.236E-03 0.7088089174 0.0219240798 2101.8995
42 -154.3164628559 0.256E-03 0.7099099974 0.0219790572 2125.9614
43 -154.3165423854 0.263E-03 0.7102545355 0.0219978636 2228.4610
========== ================= =========== =============== =============== =================
n_d = 180222
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6648.083545 s ] [ CPU TIME: 468413.465392 s ] <<<<< ..
* Number of generators 179420
.. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6648.084269 s ] [ CPU TIME: 468413.516344 s ] <<<<< ..
* Number of selectors 179420
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8260511022026916
Summary at N_det = 180222
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.19640779
# PT2 -0.12013183 0.00026305
# rPT2 -0.11754591 0.00025739
#
# E+PT2 -154.31653962 0.00026305
# E+rPT2 -154.31395370 0.00025739
# ============ =============================
N_det = 180222
N_states = 1
N_sop = 31375
* State 1
< S^2 > = 3.101769530111873E-012
E = -154.196407788915
Variance = 0.710165679793370
PT norm = 0.148321612924051
PT2 = -0.120131834616952
rPT2 = -0.117545906847310
E+PT2 = -154.316539623532 +/- 2.630516360654113E-004
E+rPT2 = -154.313953695763 +/- 2.573892524622626E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.671276384693
Vee = 148.621361081331
Vecp = 0.000000000000000E+000
T = 153.985161353710
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1344 -154.31783097
-0.1588 -154.31573947
-0.1919 -154.31651226
-0.2332 -154.31867231
-0.2831 -154.31998635
-0.3367 -154.32141239
-0.3891 -154.32332930
=========== ===================
* Number of unique beta determinants 56976
* Number of unique alpha determinants 56976
.. >>>>> [ RES MEM : 28.617813 GB ] [ VIRT MEM : 34.212650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6662.184809 s ] [ CPU TIME: 469418.034387 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 360464
* Number of threads for diagonalization 72
* Memory(Gb) 0.7381836213171482
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1964079160 0.000000 0.277E-02
2 -154.2088146504 0.000000 0.196E-03
3 -154.2091852039 0.000000 0.528E-04
4 -154.2092582906 0.000000 0.566E-05
5 -154.2092741814 0.000000 0.884E-06
6 -154.2092766420 0.000000 0.141E-06
7 -154.2092770192 0.000000 0.216E-07
8 -154.2092770752 0.000000 0.305E-08
9 -154.2092770847 0.000000 0.490E-09
10 -154.2092770864 0.000000 0.747E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 28.997452 GB ] [ VIRT MEM : 34.656746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6796.012294 s ] [ CPU TIME: 478885.999002 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.659145 GB ] [ VIRT MEM : 34.252438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6796.075665 s ] [ CPU TIME: 478890.550669 s ] <<<<< ..
* Energy of state 1 -154.2092770863529
* S^2 of state 1 0.4832158108494071E-11
* Saved determinants 360464
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6804.398247 s ] [ CPU TIME: 479047.395936 s ] <<<<< ..
* Number of generators 358072
.. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6804.399356 s ] [ CPU TIME: 479047.476063 s ] <<<<< ..
* Number of selectors 358072
* Number of comb teeth 100
* pt2_n_tasks_max 36
* PT2 Energy denominator -154.2092770863529
.. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6804.770351 s ] [ CPU TIME: 479073.759531 s ] <<<<< ..
* Number of generators 358072
.. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6804.771394 s ] [ CPU TIME: 479073.835339 s ] <<<<< ..
* Number of selectors 358072
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 399907
* Number of fragmented tasks 6321
* Number of threads for PT2 72
* Memory (Gb) 8.619163362085819
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3157710952 0.117E-02 0.6450936351 0.0190306414 1019.8883
4 -154.3163024949 0.992E-03 0.6470008481 0.0191508171 1090.7964
5 -154.3159527424 0.860E-03 0.6452910617 0.0190645798 1280.7373
6 -154.3165302944 0.969E-03 0.6486989065 0.0191803178 1485.1062
9 -154.3163253061 0.727E-03 0.6482322529 0.0191233161 1615.7373
10 -154.3162995574 0.665E-03 0.6487536469 0.0190948252 1623.2383
12 -154.3161644284 0.579E-03 0.6478069959 0.0190761859 1661.8403
13 -154.3161367392 0.531E-03 0.6466853069 0.0190977963 1665.9822
14 -154.3161087438 0.512E-03 0.6462076825 0.0191009012 1817.0153
15 -154.3160306471 0.503E-03 0.6458327921 0.0190805705 1851.5513
17 -154.3158543607 0.479E-03 0.6452770586 0.0190326516 1928.1613
18 -154.3157476583 0.464E-03 0.6444819649 0.0190161558 1992.0354
19 -154.3157410866 0.453E-03 0.6446210100 0.0190077749 2363.9283
26 -154.3161188051 0.443E-03 0.6467350828 0.0190755013 2394.5983
27 -154.3162305728 0.446E-03 0.6473496933 0.0190945795 2412.6483
28 -154.3162436895 0.430E-03 0.6470850338 0.0191063405 2495.8655
29 -154.3162999089 0.406E-03 0.6475645020 0.0191114571 2504.9103
30 -154.3162426164 0.397E-03 0.6472882771 0.0190976854 2629.5443
31 -154.3163237914 0.379E-03 0.6479104430 0.0191103991 2631.1834
32 -154.3163802038 0.371E-03 0.6479864513 0.0191286188 2803.0343
33 -154.3163408049 0.362E-03 0.6477671460 0.0191220354 2960.8906
39 -154.3162552373 0.314E-03 0.6471293286 0.0191080789 2982.6903
40 -154.3162710709 0.302E-03 0.6473478217 0.0191075763 3041.1293
41 -154.3163189338 0.302E-03 0.6478028602 0.0191122224 3073.9274
42 -154.3162896097 0.296E-03 0.6476659526 0.0191057584 3124.0573
43 -154.3163366479 0.293E-03 0.6479548427 0.0191130333 3222.0643
45 -154.3163888408 0.284E-03 0.6483056968 0.0191216216 3358.8363
47 -154.3164118619 0.288E-03 0.6486028628 0.0191235724 3411.4633
50 -154.3164244141 0.277E-03 0.6488940007 0.0191194519 3416.9243
51 -154.3164732436 0.268E-03 0.6490720294 0.0191321260 3464.5085
52 -154.3165161882 0.267E-03 0.6492271950 0.0191430833 3515.6073
53 -154.3164733495 0.256E-03 0.6491306042 0.0191309300 3591.1815
58 -154.3165089555 0.238E-03 0.6492939344 0.0191398852 3646.1339
60 -154.3165877055 0.234E-03 0.6497408621 0.0191551103 3769.3683
63 -154.3165758545 0.233E-03 0.6496339725 0.0191545361 3788.8045
65 -154.3166635820 0.237E-03 0.6501965176 0.0191691210 3860.4934
70 -154.3166875688 0.229E-03 0.6503776157 0.0191710782 3888.7174
73 -154.3166870594 0.221E-03 0.6503624595 0.0191704588 3967.9607
74 -154.3166663450 0.219E-03 0.6502062119 0.0191673669 3984.5795
75 -154.3166763161 0.217E-03 0.6502515676 0.0191691422 4030.7394
76 -154.3166757691 0.214E-03 0.6502672126 0.0191681178 4054.6160
77 -154.3167567771 0.226E-03 0.6507791339 0.0191821327 4056.2434
78 -154.3168188146 0.224E-03 0.6512249764 0.0191906114 4097.2458
82 -154.3168070114 0.214E-03 0.6510373325 0.0191907148 4218.6697
========== ================= =========== =============== =============== =================
n_d = 360464
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.147835 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11025.230395 s ] [ CPU TIME: 781850.608550 s ] <<<<< ..
* Number of generators 358072
.. >>>>> [ RES MEM : 34.148087 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11025.231521 s ] [ CPU TIME: 781850.688940 s ] <<<<< ..
* Number of selectors 358072
* Number of comb teeth 100
* pt2_n_tasks_max 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8441053192701947
Summary at N_det = 360464
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.20927709
# PT2 -0.10749265 0.00021434
# rPT2 -0.10546936 0.00021030
#
# E+PT2 -154.31676973 0.00021434
# E+rPT2 -154.31474645 0.00021030
# ============ =============================
N_det = 360464
N_states = 1
N_sop = 53720
* State 1
< S^2 > = 4.832158108494071E-012
E = -154.209277086353
Variance = 0.650834653187866
PT norm = 0.138504913415399
PT2 = -0.107492645084969
rPT2 = -0.105469361870192
E+PT2 = -154.316769731438 +/- 2.143363066425020E-004
E+rPT2 = -154.314746448223 +/- 2.103019557229187E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.675203417069
Vee = 148.593258746422
Vecp = 0.000000000000000E+000
T = 154.004321423557
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1175 -154.32166988
-0.1344 -154.31948653
-0.1588 -154.31725330
-0.1919 -154.31721353
-0.2332 -154.31867567
-0.2831 -154.31973776
-0.3367 -154.32096797
=========== ===================
* Number of unique beta determinants 100715
* Number of unique alpha determinants 100715
.. >>>>> [ RES MEM : 34.353321 GB ] [ VIRT MEM : 39.029224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11063.831373 s ] [ CPU TIME: 784575.224353 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 720989
* Number of threads for diagonalization 72
* Memory(Gb) 1.415915161371231
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2092771165 0.000000 0.228E-02
2 -154.2194598686 0.000000 0.186E-03
3 -154.2197590946 0.000000 0.443E-04
4 -154.2198236167 0.000000 0.413E-05
5 -154.2198366487 0.000000 0.872E-06
6 -154.2198390095 0.000000 0.160E-06
7 -154.2198394209 0.000000 0.217E-07
8 -154.2198394882 0.000000 0.419E-08
9 -154.2198395013 0.000000 0.827E-09
10 -154.2198395039 0.000000 0.146E-09
11 -154.2198395044 0.000000 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.980206 GB ] [ VIRT MEM : 39.750282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11483.210359 s ] [ CPU TIME: 813937.795005 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.271297 GB ] [ VIRT MEM : 38.943142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11483.301739 s ] [ CPU TIME: 813943.979791 s ] <<<<< ..
* Energy of state 1 -154.2198395043570
* S^2 of state 1 0.7922920881829861E-12
* Saved determinants 720989
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11499.375621 s ] [ CPU TIME: 814212.839986 s ] <<<<< ..
* Number of generators 714919
.. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11499.377498 s ] [ CPU TIME: 814212.973453 s ] <<<<< ..
* Number of selectors 714919
* Number of comb teeth 100
* pt2_n_tasks_max 72
* PT2 Energy denominator -154.2198395043570
.. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11499.978873 s ] [ CPU TIME: 814253.986745 s ] <<<<< ..
* Number of generators 714919
.. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11499.980759 s ] [ CPU TIME: 814254.120980 s ] <<<<< ..
* Number of selectors 714919
* Number of comb teeth 100
* pt2_n_tasks_max 72
* Number of tasks 783367
* Number of fragmented tasks 6688
* Number of threads for PT2 72
* Memory (Gb) 17.19887635532767
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3161719234 0.177E-02 0.5953608495 0.0167962345 1578.3384
4 -154.3166252425 0.131E-02 0.5993390082 0.0168568815 1637.0314
5 -154.3160336074 0.117E-02 0.5953767699 0.0167610409 1885.0544
6 -154.3161814685 0.971E-03 0.5953900246 0.0168190306 1967.6491
7 -154.3159163817 0.845E-03 0.5928759032 0.0167930437 2242.5231
8 -154.3160927746 0.699E-03 0.5943443098 0.0168098750 2426.7934
11 -154.3154250525 0.633E-03 0.5902979179 0.0166879125 2551.2494
13 -154.3158685030 0.583E-03 0.5926900626 0.0167705837 2653.2163
14 -154.3160034771 0.574E-03 0.5941844349 0.0167716397 2785.8201
15 -154.3159459401 0.536E-03 0.5940426128 0.0167558233 2877.3134
17 -154.3161221657 0.572E-03 0.5959202034 0.0167593513 2984.1997
19 -154.3161156893 0.493E-03 0.5961001168 0.0167510934 3197.6934
20 -154.3162818367 0.497E-03 0.5967005039 0.0167903924 3338.6804
24 -154.3161660938 0.417E-03 0.5959063934 0.0167722461 3452.2942
25 -154.3162097271 0.402E-03 0.5962171944 0.0167810302 3481.0544
26 -154.3161335444 0.401E-03 0.5959442073 0.0167637276 3747.9476
28 -154.3161651373 0.376E-03 0.5961421816 0.0167690143 3929.2426
29 -154.3163230098 0.372E-03 0.5967696641 0.0168042254 3966.3144
30 -154.3164770473 0.392E-03 0.5976848399 0.0168323977 4185.1165
32 -154.3164870355 0.374E-03 0.5979540312 0.0168283364 4214.6871
33 -154.3165366400 0.366E-03 0.5981414479 0.0168392406 4283.7597
34 -154.3165912837 0.355E-03 0.5986177133 0.0168443081 4296.7524
35 -154.3167095919 0.365E-03 0.5991572194 0.0168694100 4373.1604
37 -154.3168380855 0.340E-03 0.6000486102 0.0168893637 4531.6625
40 -154.3168650402 0.315E-03 0.6000638847 0.0168970199 4601.2674
41 -154.3168941891 0.304E-03 0.6002516621 0.0169048214 4745.8537
42 -154.3169230008 0.297E-03 0.6005163757 0.0169065593 4885.3494
43 -154.3168497150 0.299E-03 0.6000628907 0.0168947480 4914.8556
44 -154.3168684508 0.290E-03 0.6002815156 0.0168960388 5164.5683
49 -154.3170164198 0.264E-03 0.6011141565 0.0169236869 5269.7304
53 -154.3169861995 0.249E-03 0.6008922213 0.0169196280 5377.4996
56 -154.3169713333 0.256E-03 0.6005598693 0.0169237290 5468.5434
59 -154.3169930524 0.252E-03 0.6008601511 0.0169245637 5555.2204
60 -154.3169514850 0.246E-03 0.6006246429 0.0169163233 5631.3573
65 -154.3169474068 0.253E-03 0.6005221867 0.0169168620 5757.7434
69 -154.3169231161 0.249E-03 0.6005293287 0.0169081311 5789.7986
70 -154.3169332719 0.245E-03 0.6005387497 0.0169110994 5982.5166
73 -154.3169742675 0.241E-03 0.6006960473 0.0169197007 6079.9244
78 -154.3170166459 0.232E-03 0.6008285966 0.0169287551 6092.6644
80 -154.3170270260 0.226E-03 0.6009187106 0.0169294536 6132.0192
81 -154.3170372618 0.223E-03 0.6009233500 0.0169329585 6211.8344
82 -154.3170542191 0.221E-03 0.6009935932 0.0169370361 6228.1225
84 -154.3170154753 0.222E-03 0.6006699274 0.0169328275 6289.0287
85 -154.3170301315 0.220E-03 0.6008619844 0.0169332342 6349.6984
86 -154.3170173309 0.218E-03 0.6007928361 0.0169307860 6415.7146
90 -154.3171202626 0.215E-03 0.6012884846 0.0169523050 6424.6473
91 -154.3170780398 0.209E-03 0.6009835252 0.0169468359 6617.8235
94 -154.3170460367 0.211E-03 0.6009219147 0.0169381212 6831.6957
103 -154.3171156639 0.204E-03 0.6013637767 0.0169499190 6848.9164
104 -154.3170863741 0.204E-03 0.6012716985 0.0169426435 6866.1093
105 -154.3170760642 0.203E-03 0.6012305296 0.0169400226 7189.2237
113 -154.3170641145 0.196E-03 0.6009505124 0.0169420984 7211.2094
117 -154.3170325380 0.191E-03 0.6006290267 0.0169392161 7323.6803
118 -154.3170346014 0.190E-03 0.6005895573 0.0169410314 7326.6132
120 -154.3171371283 0.210E-03 0.6011947253 0.0169594836 7343.1415
122 -154.3170998406 0.204E-03 0.6009224645 0.0169543339 7415.8191
124 -154.3171018001 0.201E-03 0.6008936188 0.0169552975 7540.1316
========== ================= =========== =============== =============== =================
n_d = 720989
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19043.411660 s ] [ CPU TIME: 1355261.281583 s ] <<<<< ..
* Number of generators 714919
.. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19043.413570 s ] [ CPU TIME: 1355261.419432 s ] <<<<< ..
* Number of selectors 714919
* Number of comb teeth 100
* pt2_n_tasks_max 72
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8587862849632359
Summary at N_det = 720989
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.21983950
# PT2 -0.09726230 0.00020079
# rPT2 -0.09564068 0.00019744
#
# E+PT2 -154.31710180 0.00020079
# E+rPT2 -154.31548018 0.00019744
# ============ =============================
N_det = 720989
N_states = 1
N_sop = 89458
* State 1
< S^2 > = 7.922920881829861E-013
E = -154.219839504357
Variance = 0.600893618823410
PT norm = 0.130212508900652
PT2 = -9.726229579102774E-002
rPT2 = -9.564067961747851E-002
E+PT2 = -154.317101800148 +/- 2.007852590993311E-004
E+rPT2 = -154.315480183975 +/- 1.974376450941537E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.673008734623
Vee = 148.566352861039
Vecp = 0.000000000000000E+000
T = 154.018470208490
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1055 -154.32262000
-0.1175 -154.32211260
-0.1344 -154.32046878
-0.1588 -154.31839801
-0.1919 -154.31794380
-0.2332 -154.31892052
-0.2831 -154.31975075
=========== ===================
* Number of unique beta determinants 175851
* Number of unique alpha determinants 175851
.. >>>>> [ RES MEM : 40.004726 GB ] [ VIRT MEM : 44.863724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19152.657423 s ] [ CPU TIME: 1362632.836528 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1441999
* Number of threads for diagonalization 72
* Memory(Gb) 2.715002715587616
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2198395165 0.000000 0.200E-02
2 -154.2288262034 0.000000 0.194E-03
3 -154.2290794349 0.000000 0.350E-04
4 -154.2291358169 0.000000 0.321E-05
5 -154.2291466015 0.000000 0.897E-06
6 -154.2291489127 0.000000 0.161E-06
7 -154.2291493698 0.000000 0.249E-07
8 -154.2291494450 0.000000 0.492E-08
9 -154.2291494602 0.000000 0.979E-09
10 -154.2291494634 0.000000 0.195E-09
11 -154.2291494640 0.000000 0.396E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 41.562107 GB ] [ VIRT MEM : 46.611313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20340.674544 s ] [ CPU TIME: 1442111.510460 s ] <<<<< ..
.. >>>>> [ RES MEM : 40.144032 GB ] [ VIRT MEM : 44.998508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20340.861956 s ] [ CPU TIME: 1442118.375415 s ] <<<<< ..
* Energy of state 1 -154.2291494639824
* S^2 of state 1 0.5228456878209511E-12
* Saved determinants 1441999
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20372.534987 s ] [ CPU TIME: 1442603.498014 s ] <<<<< ..
* Number of generators 1427087
.. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20372.538400 s ] [ CPU TIME: 1442603.740214 s ] <<<<< ..
* Number of selectors 1427087
* Number of comb teeth 100
* pt2_n_tasks_max 143
* PT2 Energy denominator -154.2291494639824
.. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20373.805297 s ] [ CPU TIME: 1442671.921480 s ] <<<<< ..
* Number of generators 1427087
.. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20373.808688 s ] [ CPU TIME: 1442672.162268 s ] <<<<< ..
* Number of selectors 1427087
* Number of comb teeth 100
* pt2_n_tasks_max 143
* Number of tasks 1545661
* Number of fragmented tasks 7145
* Number of threads for PT2 72
* Memory (Gb) 34.35727354321629
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3166164822 0.117E-02 0.5548961503 0.0148471967 2504.3768
4 -154.3155093995 0.143E-02 0.5475731027 0.0146652997 3002.1867
5 -154.3156137442 0.109E-02 0.5489431172 0.0146494762 3041.3029
6 -154.3171041989 0.181E-02 0.5575426509 0.0149169605 3384.7679
7 -154.3168970872 0.158E-02 0.5572732338 0.0148592047 3663.9680
9 -154.3169561453 0.125E-02 0.5575798738 0.0148605076 3708.3049
11 -154.3168735589 0.101E-02 0.5569240400 0.0148449103 3744.0878
12 -154.3169776828 0.913E-03 0.5571650190 0.0148762088 4228.9958
14 -154.3167934411 0.811E-03 0.5564644619 0.0148350709 4522.6108
15 -154.3170935218 0.814E-03 0.5580934640 0.0148871487 4608.2785
16 -154.3169533502 0.735E-03 0.5576538290 0.0148491975 4632.2006
19 -154.3168677676 0.610E-03 0.5576409749 0.0148217429 5124.5389
20 -154.3167283254 0.596E-03 0.5563245360 0.0148105301 5295.8008
21 -154.3169683540 0.618E-03 0.5579772645 0.0148442546 5450.8857
27 -154.3168205218 0.495E-03 0.5573461975 0.0148102801 5839.8907
28 -154.3167223253 0.487E-03 0.5566304073 0.0147964280 5930.2486
29 -154.3167519373 0.465E-03 0.5567660134 0.0148027399 6509.6537
30 -154.3167568289 0.449E-03 0.5567904593 0.0148057561 6542.8910
32 -154.3169049577 0.430E-03 0.5575489357 0.0148346992 6686.4940
34 -154.3167391804 0.423E-03 0.5566394682 0.0148049552 6993.6625
37 -154.3168035519 0.393E-03 0.5567585585 0.0148237842 7176.5455
41 -154.3167557034 0.387E-03 0.5562040493 0.0148239550 7424.8808
43 -154.3166531688 0.379E-03 0.5556362442 0.0148066856 7583.6346
44 -154.3167051809 0.367E-03 0.5559025953 0.0148176652 7731.4260
47 -154.3167483874 0.346E-03 0.5562062853 0.0148230748 8089.7677
50 -154.3168486749 0.341E-03 0.5567543063 0.0148415028 8100.1307
51 -154.3168676989 0.334E-03 0.5567973343 0.0148463680 8109.4746
52 -154.3170136787 0.359E-03 0.5574942574 0.0148765745 8432.9467
58 -154.3169626293 0.325E-03 0.5572239246 0.0148668022 8474.2257
59 -154.3168949422 0.327E-03 0.5568096478 0.0148557143 8697.1989
63 -154.3169811617 0.305E-03 0.5572792122 0.0148705718 8734.5519
65 -154.3170467787 0.294E-03 0.5577733069 0.0148794881 8793.7248
67 -154.3171532980 0.295E-03 0.5582684457 0.0149013099 9029.5050
71 -154.3170708489 0.285E-03 0.5577590238 0.0148861518 9110.1847
72 -154.3170633858 0.281E-03 0.5577991583 0.0148827934 9286.3619
75 -154.3171543478 0.278E-03 0.5584311809 0.0148962138 9352.5884
77 -154.3171521911 0.276E-03 0.5583255001 0.0148968113 9366.3777
78 -154.3171564488 0.272E-03 0.5583608433 0.0148968485 9752.5618
82 -154.3171444403 0.268E-03 0.5580309127 0.0149013403 9800.8727
85 -154.3172523167 0.267E-03 0.5586042261 0.0149215008 9816.3058
87 -154.3172560590 0.265E-03 0.5587053188 0.0149200542 9972.5460
88 -154.3172702922 0.265E-03 0.5587124644 0.0149244385 9993.7908
89 -154.3172594503 0.263E-03 0.5585829589 0.0149240944 10011.8437
90 -154.3172548470 0.260E-03 0.5584963817 0.0149251811 10013.8048
91 -154.3172608189 0.257E-03 0.5584977774 0.0149268263 10047.0107
92 -154.3172409894 0.255E-03 0.5584832264 0.0149212551 10409.3857
96 -154.3173390631 0.254E-03 0.5591811589 0.0149352763 10427.4317
97 -154.3173672669 0.249E-03 0.5592935690 0.0149416134 10526.9047
100 -154.3173504754 0.245E-03 0.5593502391 0.0149350467 10644.2289
104 -154.3172667804 0.241E-03 0.5588997362 0.0149184239 10709.8021
105 -154.3172319810 0.241E-03 0.5587027012 0.0149118595 10800.0117
107 -154.3172771489 0.239E-03 0.5589688638 0.0149194478 10811.8467
109 -154.3172632781 0.239E-03 0.5589507485 0.0149155137 10832.8492
111 -154.3172805997 0.237E-03 0.5589881506 0.0149202065 10886.5038
112 -154.3172880561 0.235E-03 0.5590675154 0.0149205236 10975.6827
113 -154.3172933879 0.233E-03 0.5591175203 0.0149209253 11190.8094
117 -154.3172922378 0.222E-03 0.5592100152 0.0149176902 11212.8578
118 -154.3173170945 0.221E-03 0.5593476220 0.0149222226 11305.8297
120 -154.3173207441 0.218E-03 0.5594396917 0.0149214536 11316.2457
123 -154.3173313652 0.214E-03 0.5594738930 0.0149229856 11751.1727
127 -154.3173537150 0.209E-03 0.5597041748 0.0149248093 11871.0228
131 -154.3173470933 0.201E-03 0.5595728901 0.0149265601 11975.6820
136 -154.3173488223 0.198E-03 0.5595608978 0.0149269571 12070.5577
137 -154.3173695344 0.197E-03 0.5596827877 0.0149303633 12131.8847
138 -154.3173788838 0.198E-03 0.5598127367 0.0149299207 12163.1877
141 -154.3173771715 0.195E-03 0.5597782033 0.0149303472 12250.1038
142 -154.3173707436 0.193E-03 0.5597290333 0.0149294682 12284.7427
143 -154.3173474927 0.194E-03 0.5595531998 0.0149262854 12335.9917
144 -154.3173112693 0.195E-03 0.5591249280 0.0149252816 12351.5530
145 -154.3173367499 0.195E-03 0.5593073630 0.0149289801 12618.0969
147 -154.3173468583 0.196E-03 0.5593768185 0.0149310813 12704.1286
150 -154.3173782005 0.193E-03 0.5595560356 0.0149367893 12822.7930
151 -154.3173954379 0.192E-03 0.5596103065 0.0149409784 12870.4587
154 -154.3173440888 0.185E-03 0.5593066189 0.0149316859 12893.3647
155 -154.3173448687 0.184E-03 0.5592697437 0.0149330716 13000.3868
156 -154.3173791969 0.186E-03 0.5594531681 0.0149395443 13131.2357
158 -154.3173964077 0.184E-03 0.5595675269 0.0149421519 13149.2604
159 -154.3173693134 0.185E-03 0.5593880111 0.0149377719 13268.4309
163 -154.3173892285 0.183E-03 0.5595084641 0.0149407458 13651.1937
173 -154.3173639274 0.176E-03 0.5593727395 0.0149357025 13681.1197
174 -154.3173765686 0.176E-03 0.5594115018 0.0149388348 13694.8557
176 -154.3173696788 0.175E-03 0.5594020543 0.0149371741 13850.3010
177 -154.3173964394 0.176E-03 0.5595721977 0.0149419192 13938.7390
========== ================= =========== =============== =============== =================
n_d = 1441999
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34319.545173 s ] [ CPU TIME: 2440293.441429 s ] <<<<< ..
* Number of generators 1427087
.. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34319.548681 s ] [ CPU TIME: 2440293.691523 s ] <<<<< ..
* Number of selectors 1427087
* Number of comb teeth 100
* pt2_n_tasks_max 143
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8717281821630102
Summary at N_det = 1441999
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.22914946
# PT2 -0.08825507 0.00017002
# rPT2 -0.08695560 0.00016752
#
# E+PT2 -154.31740453 0.00017002
# E+rPT2 -154.31610506 0.00016752
# ============ =============================
N_det = 1441999
N_states = 1
N_sop = 148600
* State 1
< S^2 > = 5.228456878209511E-013
E = -154.229149463982
Variance = 0.559570207799279
PT norm = 0.122245958764959
PT2 = -8.825506624611319E-002
rPT2 = -8.695559535661944E-002
E+PT2 = -154.317404530229 +/- 1.700226448929921E-004
E+rPT2 = -154.316105059339 +/- 1.675192251235586E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.675307907562
Vee = 148.544839411130
Vecp = 0.000000000000000E+000
T = 154.032972871713
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0956 -154.32236135
-0.1055 -154.32249301
-0.1175 -154.32223194
-0.1344 -154.32101960
-0.1588 -154.31921007
-0.1919 -154.31856394
-0.2332 -154.31920989
=========== ===================
* Number of unique beta determinants 304853
* Number of unique alpha determinants 304853
.. >>>>> [ RES MEM : 39.949608 GB ] [ VIRT MEM : 45.080444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34635.641575 s ] [ CPU TIME: 2461534.391236 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2884028
* Number of threads for diagonalization 72
* Memory(Gb) 5.216124527156353
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2291494949 0.000000 0.177E-02
2 -154.2373341458 0.000000 0.178E-03
3 -154.2375499208 0.000000 0.270E-04
4 -154.2375965578 0.000000 0.235E-05
5 -154.2376044580 0.000000 0.742E-06
6 -154.2376062972 0.000000 0.139E-06
7 -154.2376067219 0.000000 0.231E-07
8 -154.2376067958 0.000000 0.487E-08
9 -154.2376068112 0.000000 0.111E-08
10 -154.2376068148 0.000000 0.273E-09
11 -154.2376068157 0.000000 0.654E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.423737 GB ] [ VIRT MEM : 48.943020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38075.163038 s ] [ CPU TIME: 2692280.356283 s ] <<<<< ..
.. >>>>> [ RES MEM : 40.587353 GB ] [ VIRT MEM : 45.718887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38075.557589 s ] [ CPU TIME: 2692287.276708 s ] <<<<< ..
* Energy of state 1 -154.2376068156532
* S^2 of state 1 0.1169125697354262E-11
* Saved determinants 2884028
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38137.445662 s ] [ CPU TIME: 2693165.865167 s ] <<<<< ..
* Number of generators 2849704
.. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38137.452200 s ] [ CPU TIME: 2693166.328160 s ] <<<<< ..
* Number of selectors 2849704
* Number of comb teeth 100
* pt2_n_tasks_max 285
* PT2 Energy denominator -154.2376068156532
.. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38140.178495 s ] [ CPU TIME: 2693287.052422 s ] <<<<< ..
* Number of generators 2849704
.. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38140.184954 s ] [ CPU TIME: 2693287.510446 s ] <<<<< ..
* Number of selectors 2849704
* Number of comb teeth 100
* pt2_n_tasks_max 285
* Number of tasks 3057216
* Number of fragmented tasks 7414
* Number of threads for PT2 72
* Memory (Gb) 68.67423526972533
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3152608033 0.793E-03 0.5026497676 0.0128445437 4399.9385
4 -154.3167227125 0.171E-02 0.5121390942 0.0130661172 4485.5005
5 -154.3164562639 0.133E-02 0.5109941385 0.0130177640 5882.8175
8 -154.3169231353 0.898E-03 0.5128270921 0.0131297573 5951.5845
9 -154.3172740127 0.868E-03 0.5157431495 0.0131698864 6229.3579
12 -154.3171477793 0.701E-03 0.5156406719 0.0131291530 6418.6244
13 -154.3171675997 0.644E-03 0.5161912484 0.0131246741 6534.5624
14 -154.3171219416 0.593E-03 0.5154156922 0.0131315080 7252.3293
17 -154.3173457084 0.554E-03 0.5164486726 0.0131807623 7379.3544
18 -154.3171981888 0.543E-03 0.5153941203 0.0131606221 7517.6805
19 -154.3173093210 0.525E-03 0.5159929324 0.0131832970 9521.0904
27 -154.3178869733 0.464E-03 0.5190218820 0.0132968907 10565.6515
32 -154.3178641004 0.410E-03 0.5187362843 0.0132992497 11974.5204
43 -154.3181068783 0.387E-03 0.5209711707 0.0133213653 12960.5096
55 -154.3179859792 0.362E-03 0.5205749617 0.0132940133 13020.0398
56 -154.3178898272 0.369E-03 0.5200052679 0.0132781879 13133.8496
58 -154.3179371024 0.361E-03 0.5201709629 0.0132896937 13153.5794
59 -154.3179829064 0.358E-03 0.5205238324 0.0132952579 13325.5797
61 -154.3181061082 0.365E-03 0.5213336852 0.0133149374 13359.0919
63 -154.3181956551 0.369E-03 0.5219187500 0.0133290176 13690.4255
68 -154.3181350131 0.364E-03 0.5218729727 0.0133126222 13795.2214
69 -154.3181912245 0.363E-03 0.5222360358 0.0133211577 13983.4258
70 -154.3182037981 0.358E-03 0.5223099784 0.0133241593 14160.1664
71 -154.3181953566 0.353E-03 0.5223516484 0.0133203657 14189.1987
74 -154.3182710088 0.343E-03 0.5228922310 0.0133301291 14244.6566
75 -154.3182266789 0.341E-03 0.5226702644 0.0133216786 14444.3894
76 -154.3181787949 0.340E-03 0.5223888512 0.0133138144 14490.6054
77 -154.3181249868 0.337E-03 0.5219495729 0.0133069182 14641.1225
78 -154.3181296177 0.332E-03 0.5219985481 0.0133071891 14700.9333
80 -154.3181560159 0.325E-03 0.5220811684 0.0133132238 15205.4744
84 -154.3181433522 0.323E-03 0.5219191326 0.0133113335 15340.4216
87 -154.3181671002 0.312E-03 0.5220446753 0.0133155246 16207.4479
89 -154.3181807116 0.303E-03 0.5221290145 0.0133179994 16372.3476
96 -154.3181480020 0.286E-03 0.5220452280 0.0133100003 16407.6463
98 -154.3182046976 0.285E-03 0.5223722155 0.0133200827 16492.3916
104 -154.3181802749 0.275E-03 0.5223014221 0.0133141488 16665.9899
105 -154.3182058873 0.274E-03 0.5223909201 0.0133202086 16671.6955
106 -154.3182584484 0.276E-03 0.5226743982 0.0133300406 16792.6884
107 -154.3182220188 0.276E-03 0.5224885198 0.0133230592 16814.9226
108 -154.3182532236 0.275E-03 0.5226114720 0.0133302742 16830.7407
109 -154.3182636435 0.273E-03 0.5225942186 0.0133335702 17009.2124
110 -154.3182507871 0.270E-03 0.5226062700 0.0133293088 17037.2714
111 -154.3182272457 0.269E-03 0.5225259873 0.0133240694 17148.5894
112 -154.3182600699 0.268E-03 0.5227292883 0.0133297319 17322.3306
113 -154.3182329662 0.267E-03 0.5225039333 0.0133263355 17358.4894
115 -154.3182244815 0.261E-03 0.5225631456 0.0133223188 17414.5616
116 -154.3182008109 0.260E-03 0.5224451817 0.0133177475 17630.0525
120 -154.3181724637 0.253E-03 0.5223148094 0.0133125503 17788.3174
123 -154.3182600980 0.253E-03 0.5227986115 0.0133285245 17852.5991
124 -154.3182627616 0.251E-03 0.5227607241 0.0133308174 18056.9025
125 -154.3182496132 0.249E-03 0.5226627156 0.0133287113 18088.6335
126 -154.3182379133 0.247E-03 0.5226101670 0.0133262063 18252.2586
127 -154.3182608801 0.246E-03 0.5227726195 0.0133293933 18319.4853
128 -154.3182751532 0.245E-03 0.5228697186 0.0133320607 18439.3526
129 -154.3183006662 0.244E-03 0.5230163137 0.0133366351 18689.4713
136 -154.3183289365 0.234E-03 0.5231105641 0.0133419432 18863.8466
137 -154.3183236716 0.233E-03 0.5231480170 0.0133398606 18915.3025
139 -154.3183377251 0.230E-03 0.5231882629 0.0133432706 19049.3344
141 -154.3183560950 0.227E-03 0.5232231235 0.0133490314 19104.1580
142 -154.3183878856 0.228E-03 0.5233756423 0.0133555460 19287.7434
143 -154.3183986467 0.227E-03 0.5234395185 0.0133577927 19323.9914
144 -154.3184333522 0.228E-03 0.5236592216 0.0133634652 19520.4135
148 -154.3183516179 0.226E-03 0.5232473473 0.0133480214 19578.8384
149 -154.3183463050 0.224E-03 0.5232660081 0.0133461651 19620.9144
150 -154.3183515711 0.223E-03 0.5232786339 0.0133474046 19656.2785
152 -154.3183960316 0.224E-03 0.5235434714 0.0133548538 19772.8974
154 -154.3183744863 0.219E-03 0.5234674628 0.0133498882 20004.3224
155 -154.3183548416 0.219E-03 0.5233539290 0.0133463126 20202.5424
157 -154.3183558970 0.217E-03 0.5233517503 0.0133464528 20500.6454
160 -154.3183483967 0.213E-03 0.5233243210 0.0133445861 20862.3848
169 -154.3183515449 0.206E-03 0.5231600843 0.0133498474 20864.5154
170 -154.3183414758 0.205E-03 0.5230980270 0.0133481033 20891.0605
171 -154.3183416713 0.204E-03 0.5230823790 0.0133483483 20964.5019
172 -154.3183248500 0.204E-03 0.5229042808 0.0133472065 21067.9437
174 -154.3183210798 0.202E-03 0.5228572050 0.0133467609 21082.0544
175 -154.3183130797 0.201E-03 0.5228260572 0.0133449319 21382.2648
179 -154.3182808093 0.197E-03 0.5226189523 0.0133396733 21480.2364
181 -154.3183055629 0.196E-03 0.5227769666 0.0133434672 22682.4054
207 -154.3183627791 0.184E-03 0.5231674967 0.0133527602 22689.5624
209 -154.3183386101 0.183E-03 0.5230204754 0.0133487991 22987.8034
213 -154.3183976665 0.186E-03 0.5233336427 0.0133596609 23100.1286
216 -154.3184293729 0.187E-03 0.5234830113 0.0133660457 23116.6475
217 -154.3184273614 0.186E-03 0.5234881108 0.0133652788 23190.6675
218 -154.3184220695 0.185E-03 0.5234371246 0.0133647726 23332.6215
222 -154.3184250548 0.182E-03 0.5234989060 0.0133643609 23340.0175
226 -154.3184494292 0.183E-03 0.5236859332 0.0133674530 23558.7360
227 -154.3184475038 0.183E-03 0.5236897652 0.0133667918 23598.7757
229 -154.3184504163 0.180E-03 0.5237057148 0.0133674673 23636.9136
231 -154.3184709740 0.181E-03 0.5237952350 0.0133716433 23991.5124
234 -154.3184582243 0.179E-03 0.5236844907 0.0133702122 23999.2297
240 -154.3184692370 0.176E-03 0.5238464618 0.0133695618 24214.1874
244 -154.3184765148 0.173E-03 0.5239221244 0.0133699289 24356.1555
248 -154.3184506986 0.171E-03 0.5237818748 0.0133650986 24511.7912
251 -154.3184363058 0.170E-03 0.5237106671 0.0133620909 24587.6484
254 -154.3184340261 0.168E-03 0.5236697112 0.0133622640 24725.4986
257 -154.3184479154 0.168E-03 0.5236928070 0.0133664905 24747.9715
258 -154.3184539208 0.167E-03 0.5236985479 0.0133681214 24896.0404
259 -154.3184662056 0.167E-03 0.5237986745 0.0133696721 24963.9834
260 -154.3184551919 0.167E-03 0.5237254693 0.0133679027 24967.0794
261 -154.3184312956 0.168E-03 0.5235811878 0.0133637201 25148.2634
265 -154.3184165921 0.166E-03 0.5234792330 0.0133615831 25191.2615
266 -154.3184071088 0.166E-03 0.5234418396 0.0133595818 25209.2465
268 -154.3183793685 0.166E-03 0.5233068609 0.0133537267 25230.9844
269 -154.3183790319 0.165E-03 0.5232966542 0.0133539080 25314.6275
270 -154.3183937763 0.165E-03 0.5233739905 0.0133567757 25615.9995
276 -154.3183659244 0.163E-03 0.5232189558 0.0133517709 25785.7064
281 -154.3183711885 0.160E-03 0.5232648325 0.0133521281 25788.1507
282 -154.3183773392 0.160E-03 0.5233055070 0.0133530595 25799.8756
287 -154.3183631223 0.158E-03 0.5231890478 0.0133512516 25883.6712
290 -154.3183994926 0.158E-03 0.5233844145 0.0133583186 25999.3633
293 -154.3183813459 0.156E-03 0.5232424393 0.0133558391 26081.1630
========== ================= =========== =============== =============== =================
n_d = 2884028
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64236.092581 s ] [ CPU TIME: 4562040.408775 s ] <<<<< ..
* Number of generators 2849704
.. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64236.099038 s ] [ CPU TIME: 4562040.866683 s ] <<<<< ..
* Number of selectors 2849704
* Number of comb teeth 100
* pt2_n_tasks_max 285
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8826234355400049
Summary at N_det = 2884028
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.23760682
# PT2 -0.08077678 0.00015590
# rPT2 -0.07971218 0.00015384
#
# E+PT2 -154.31838360 0.00015590
# E+rPT2 -154.31731900 0.00015384
# ============ =============================
N_det = 2884028
N_states = 1
N_sop = 249369
* State 1
< S^2 > = 1.169125697354262E-012
E = -154.237606815653
Variance = 0.523285829270354
PT norm = 0.115566369303503
PT2 = -8.077678253157379E-002
rPT2 = -7.971217968336337E-002
E+PT2 = -154.318383598185 +/- 1.558952859421075E-004
E+rPT2 = -154.317318995337 +/- 1.538406539026143E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.679004586395
Vee = 148.525837867519
Vecp = 0.000000000000000E+000
T = 154.047213742486
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0870 -154.33067809
-0.0956 -154.32627041
-0.1055 -154.32471658
-0.1175 -154.32372182
-0.1344 -154.32228572
-0.1588 -154.32040078
-0.1919 -154.31948639
=========== ===================
* Number of unique beta determinants 536986
* Number of unique alpha determinants 536986
.. >>>>> [ RES MEM : 44.755699 GB ] [ VIRT MEM : 50.573395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65322.531515 s ] [ CPU TIME: 4635076.056740 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5768063
* Number of threads for diagonalization 72
* Memory(Gb) 10.10027584061027
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2376068220 0.000000 0.161E-02
2 -154.2452977963 0.000000 0.168E-03
3 -154.2454998997 0.000000 0.232E-04
4 -154.2455419659 0.000000 0.212E-05
5 -154.2455489223 0.000000 0.683E-06
6 -154.2455506416 0.000000 0.136E-06
7 -154.2455510646 0.000000 0.241E-07
8 -154.2455511475 0.000000 0.508E-08
9 -154.2455511650 0.000000 0.129E-08
10 -154.2455511693 0.000000 0.386E-09
11 -154.2455511705 0.000000 0.954E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 50.342274 GB ] [ VIRT MEM : 56.934452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77316.068747 s ] [ CPU TIME: 5440742.987029 s ] <<<<< ..
.. >>>>> [ RES MEM : 44.497631 GB ] [ VIRT MEM : 50.315296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77316.791925 s ] [ CPU TIME: 5440749.999938 s ] <<<<< ..
* Energy of state 1 -154.2455511704846
* S^2 of state 1 0.2311014119553143E-11
* Saved determinants 5768063
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77440.324639 s ] [ CPU TIME: 5442443.328118 s ] <<<<< ..
* Number of generators 5694471
.. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77440.337701 s ] [ CPU TIME: 5442444.266919 s ] <<<<< ..
* Number of selectors 5694471
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2455511704846
.. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77445.520827 s ] [ CPU TIME: 5442626.568668 s ] <<<<< ..
* Number of generators 5694471
.. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77445.533277 s ] [ CPU TIME: 5442626.581032 s ] <<<<< ..
* Number of selectors 5694471
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5968656
* Number of fragmented tasks 7750
* Number of threads for PT2 65
* Memory (Gb) 124.0590222782269
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3175212500 0.175E-02 0.4778694936 0.0115739282 6702.5672
4 -154.3183577411 0.150E-02 0.4819719477 0.0117457093 6893.7286
5 -154.3176861278 0.138E-02 0.4786033105 0.0116309193 7854.5554
6 -154.3178903714 0.113E-02 0.4791552821 0.0116842059 8420.7592
7 -154.3178952430 0.962E-03 0.4797851570 0.0116650611 9221.7663
8 -154.3178195738 0.843E-03 0.4790630275 0.0116573712 11567.6482
14 -154.3176237547 0.595E-03 0.4788546265 0.0116055602 11867.9272
17 -154.3174297811 0.518E-03 0.4771401517 0.0115797220 12099.8263
18 -154.3174644550 0.490E-03 0.4773964019 0.0115852952 12468.4082
19 -154.3175953775 0.504E-03 0.4783625629 0.0116027632 15067.7320
27 -154.3179856566 0.566E-03 0.4811342831 0.0116581770 15559.4087
28 -154.3179486429 0.547E-03 0.4808591647 0.0116530404 15867.7777
29 -154.3181255652 0.547E-03 0.4820372015 0.0116805186 16456.3961
30 -154.3181281244 0.524E-03 0.4821840525 0.0116780843 17195.1980
34 -154.3183025166 0.477E-03 0.4834397955 0.0117051947 18011.1468
39 -154.3184448602 0.449E-03 0.4844108395 0.0117266996 18167.0552
41 -154.3187166422 0.499E-03 0.4857450230 0.0117786481 19852.0858
43 -154.3186643619 0.478E-03 0.4854617662 0.0117701647 20278.2441
44 -154.3186951210 0.468E-03 0.4857589493 0.0117731175 20483.3727
46 -154.3186606502 0.462E-03 0.4855873582 0.0117675190 21330.5298
54 -154.3187266505 0.438E-03 0.4860881228 0.0117790779 21429.2709
55 -154.3186896506 0.432E-03 0.4858304132 0.0117732903 21476.0633
56 -154.3186285958 0.428E-03 0.4853770926 0.0117641143 21739.4964
59 -154.3186663826 0.412E-03 0.4854263975 0.0117744099 21782.2924
60 -154.3186921062 0.406E-03 0.4855813516 0.0117780148 22038.7004
63 -154.3188336386 0.408E-03 0.4865008027 0.0118006780 22373.4825
65 -154.3188667200 0.395E-03 0.4867490482 0.0118058152 22609.5881
67 -154.3187858015 0.389E-03 0.4861483251 0.0117936991 22671.2532
68 -154.3188064008 0.383E-03 0.4864509545 0.0117940790 22854.0438
70 -154.3188551354 0.375E-03 0.4866372139 0.0118049412 22907.2855
71 -154.3188471062 0.370E-03 0.4865382382 0.0118053056 23519.4080
74 -154.3188716424 0.362E-03 0.4868839182 0.0118049496 23645.7124
75 -154.3190086733 0.386E-03 0.4876338193 0.0118308176 23886.8239
77 -154.3190254698 0.376E-03 0.4877783082 0.0118330499 23962.1638
78 -154.3190610805 0.373E-03 0.4880291044 0.0118385660 24226.9841
80 -154.3191040109 0.369E-03 0.4882475333 0.0118471559 24519.3655
82 -154.3192164890 0.370E-03 0.4888746400 0.0118669219 24597.1701
83 -154.3191878871 0.368E-03 0.4888197309 0.0118597423 24806.5486
84 -154.3191688945 0.364E-03 0.4887292686 0.0118558334 26287.3093
96 -154.3192658475 0.341E-03 0.4894865169 0.0118698274 26458.5779
97 -154.3192135246 0.341E-03 0.4892113573 0.0118600381 26622.7036
98 -154.3191581989 0.342E-03 0.4888578080 0.0118509803 26680.3968
101 -154.3191602930 0.339E-03 0.4888876040 0.0118510804 26773.6772
103 -154.3191346344 0.333E-03 0.4886814886 0.0118478607 26984.8764
104 -154.3191437640 0.330E-03 0.4887340669 0.0118497879 27009.6082
105 -154.3192058259 0.333E-03 0.4891081753 0.0118604306 27601.9432
107 -154.3192576323 0.334E-03 0.4894380813 0.0118684060 27618.9380
110 -154.3192873538 0.326E-03 0.4895074172 0.0118762246 27770.2672
112 -154.3192766640 0.320E-03 0.4895593185 0.0118718135 27874.6805
113 -154.3193180135 0.320E-03 0.4898531430 0.0118778838 27943.8766
114 -154.3193368662 0.318E-03 0.4899926574 0.0118807138 28346.8972
115 -154.3193339436 0.314E-03 0.4899871802 0.0118796768 28383.4785
118 -154.3192745862 0.308E-03 0.4895795874 0.0118703760 28441.0406
119 -154.3192979982 0.306E-03 0.4897354848 0.0118740317 28604.6296
120 -154.3192794577 0.304E-03 0.4896112235 0.0118714344 28976.4576
123 -154.3193635435 0.303E-03 0.4899367632 0.0118905159 29424.3755
125 -154.3193316691 0.301E-03 0.4896430584 0.0118869566 29520.7758
126 -154.3193267740 0.299E-03 0.4895856248 0.0118867832 29599.8983
127 -154.3193787884 0.301E-03 0.4898831220 0.0118964881 30179.4373
131 -154.3193068178 0.292E-03 0.4894962397 0.0118825813 30312.2198
134 -154.3192885482 0.287E-03 0.4893389356 0.0118812359 30535.6162
135 -154.3192694715 0.285E-03 0.4891912673 0.0118785776 30539.2634
137 -154.3192803919 0.283E-03 0.4892365951 0.0118811507 30696.8814
138 -154.3192593919 0.282E-03 0.4890687970 0.0118782408 30701.5084
139 -154.3192503914 0.280E-03 0.4889969875 0.0118769926 30814.1003
140 -154.3192266091 0.279E-03 0.4888410151 0.0118729942 30965.5609
142 -154.3192383700 0.273E-03 0.4888823782 0.0118756389 31070.7048
143 -154.3192220103 0.272E-03 0.4887899720 0.0118730219 31208.7097
144 -154.3192066066 0.270E-03 0.4886894055 0.0118705331 31657.9477
145 -154.3191923616 0.269E-03 0.4885966853 0.0118680682 31778.6134
149 -154.3192363099 0.261E-03 0.4889134858 0.0118746615 31921.6947
151 -154.3191877730 0.260E-03 0.4886197181 0.0118664912 33075.9072
159 -154.3191998824 0.248E-03 0.4886799466 0.0118687511 33169.8182
160 -154.3191745903 0.248E-03 0.4885253348 0.0118646206 33312.1293
162 -154.3192134738 0.246E-03 0.4887376996 0.0118715703 33381.7842
163 -154.3192537344 0.248E-03 0.4889218243 0.0118801298 33465.3498
165 -154.3192129641 0.247E-03 0.4886278198 0.0118738603 33741.9742
168 -154.3192117761 0.244E-03 0.4886448792 0.0118734308 33780.1751
169 -154.3192572627 0.246E-03 0.4889316313 0.0118810956 33891.0864
170 -154.3192725124 0.245E-03 0.4889924343 0.0118846287 34184.0277
171 -154.3192409390 0.246E-03 0.4888209423 0.0118788604 34191.8463
172 -154.3192287164 0.245E-03 0.4887769385 0.0118762630 34323.7040
174 -154.3192691905 0.243E-03 0.4890024249 0.0118838413 34558.6362
175 -154.3192648043 0.242E-03 0.4889580085 0.0118833891 34820.6054
177 -154.3193112751 0.242E-03 0.4891994087 0.0118919194 34907.5934
181 -154.3192848745 0.238E-03 0.4890249706 0.0118877276 35449.7522
186 -154.3192957064 0.235E-03 0.4890282307 0.0118909247 35481.4102
187 -154.3192748748 0.235E-03 0.4889257521 0.0118867949 35639.9618
190 -154.3193211264 0.233E-03 0.4892211715 0.0118942178 35816.9088
192 -154.3192830587 0.232E-03 0.4890044551 0.0118875377 35974.3744
194 -154.3192675185 0.230E-03 0.4889273429 0.0118847036 37157.6445
213 -154.3192483711 0.221E-03 0.4889196043 0.0118797679 37246.7954
214 -154.3192598795 0.220E-03 0.4890026853 0.0118815630 37259.2405
215 -154.3192716966 0.219E-03 0.4890875897 0.0118834447 37589.1596
216 -154.3192590888 0.219E-03 0.4890105292 0.0118813407 37661.9037
218 -154.3192699480 0.218E-03 0.4890737239 0.0118831035 38094.2412
223 -154.3192581312 0.216E-03 0.4890025932 0.0118812602 39236.9732
237 -154.3193028367 0.204E-03 0.4892040294 0.0118905074 39309.4873
239 -154.3193336993 0.205E-03 0.4893686609 0.0118962256 39347.8502
242 -154.3193408765 0.204E-03 0.4893840423 0.0118980332 39375.3562
244 -154.3193410676 0.203E-03 0.4893674900 0.0118981958 39400.6663
245 -154.3193337113 0.202E-03 0.4893296750 0.0118968784 39553.0556
247 -154.3193497691 0.201E-03 0.4894351110 0.0118993592 39703.2852
250 -154.3193273826 0.199E-03 0.4892773796 0.0118958492 39738.0872
251 -154.3193302133 0.198E-03 0.4892864555 0.0118965317 39898.3535
252 -154.3193045861 0.196E-03 0.4891040828 0.0118927626 39926.0626
253 -154.3193174285 0.196E-03 0.4891755101 0.0118950034 39928.3020
254 -154.3193163154 0.195E-03 0.4891884922 0.0118942764 40177.8522
255 -154.3192996317 0.195E-03 0.4890830628 0.0118916882 40597.2675
260 -154.3193130540 0.193E-03 0.4891320660 0.0118948576 40604.2634
263 -154.3193029438 0.192E-03 0.4890634360 0.0118932677 40750.3386
264 -154.3192997483 0.192E-03 0.4890457786 0.0118926494 40897.6251
266 -154.3192779857 0.191E-03 0.4888790565 0.0118897860 41119.7860
270 -154.3193079478 0.189E-03 0.4890373179 0.0118952492 41169.5412
272 -154.3193064275 0.187E-03 0.4890100103 0.0118953133 41362.5967
275 -154.3192973169 0.187E-03 0.4889221053 0.0118947435 41570.0619
276 -154.3193151599 0.187E-03 0.4890208249 0.0118981184 41894.8492
280 -154.3193216693 0.186E-03 0.4890741173 0.0118987901 41935.8679
286 -154.3192993729 0.181E-03 0.4889970527 0.0118939038 42027.0864
287 -154.3192916554 0.181E-03 0.4889450913 0.0118928256 42094.6911
288 -154.3193009729 0.180E-03 0.4889923284 0.0118945351 42096.6463
289 -154.3193160257 0.180E-03 0.4890317326 0.0118987243 42569.9940
293 -154.3192813390 0.179E-03 0.4888421780 0.0118923698 42617.7772
297 -154.3192800110 0.178E-03 0.4888252396 0.0118925558 42989.6758
300 -154.3192768347 0.176E-03 0.4888157783 0.0118918059 43191.8156
304 -154.3192541652 0.174E-03 0.4886984710 0.0118873733 44220.1716
319 -154.3192950125 0.176E-03 0.4889050748 0.0118950801 44603.4796
329 -154.3192647563 0.173E-03 0.4887593911 0.0118891779 44713.7370
331 -154.3192465871 0.172E-03 0.4886569679 0.0118860347 45011.0899
342 -154.3192754431 0.168E-03 0.4888358835 0.0118909849 45369.7850
344 -154.3192755188 0.167E-03 0.4888539368 0.0118906947 45457.8858
350 -154.3192926051 0.166E-03 0.4889739679 0.0118932224 45627.4133
352 -154.3193016547 0.165E-03 0.4890203725 0.0118952261 45779.7959
356 -154.3192900920 0.164E-03 0.4889612734 0.0118930370 45840.7632
357 -154.3192904540 0.163E-03 0.4889687001 0.0118930528 46062.1437
360 -154.3193046633 0.162E-03 0.4890517026 0.0118953679 46432.0073
371 -154.3192950038 0.157E-03 0.4889454270 0.0118944137 46512.7813
372 -154.3192870948 0.157E-03 0.4888863216 0.0118932919 46802.7676
375 -154.3192847411 0.156E-03 0.4888597093 0.0118930301 46875.2663
378 -154.3192764195 0.154E-03 0.4887957861 0.0118916931 46909.0013
379 -154.3192664350 0.154E-03 0.4887438633 0.0118898586 47009.8526
382 -154.3192680543 0.154E-03 0.4887546561 0.0118900526 47059.5216
383 -154.3192547856 0.154E-03 0.4886654496 0.0118879931 47129.3071
385 -154.3192586388 0.153E-03 0.4886921719 0.0118885316 47342.2176
387 -154.3192750951 0.152E-03 0.4888311886 0.0118904257 47501.5992
388 -154.3192849186 0.152E-03 0.4888898780 0.0118921455 47557.7396
393 -154.3192722027 0.150E-03 0.4887924163 0.0118902302 47808.4073
395 -154.3192743840 0.149E-03 0.4887880854 0.0118909787 47820.5275
398 -154.3192788744 0.148E-03 0.4888132491 0.0118917640 48084.5512
405 -154.3192736506 0.147E-03 0.4887796429 0.0118905746 48363.2742
406 -154.3192800224 0.147E-03 0.4888267883 0.0118914417 49272.8138
========== ================= =========== =============== =============== =================
n_d = 5768063
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126745.792715 s ] [ CPU TIME: 8634314.826923 s ] <<<<< ..
* Number of generators 5694471
.. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126745.805125 s ] [ CPU TIME: 8634314.839248 s ] <<<<< ..
* Number of selectors 5694471
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8928921601105305
Summary at N_det = 5768063
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.24555117
# PT2 -0.07372134 0.00014463
# rPT2 -0.07285498 0.00014293
#
# E+PT2 -154.31927251 0.00014463
# E+rPT2 -154.31840615 0.00014293
# ============ =============================
N_det = 5768063
N_states = 1
N_sop = 425459
* State 1
< S^2 > = 2.311014119553143E-012
E = -154.245551170485
Variance = 0.488716628300529
PT norm = 0.109048479349665
PT2 = -7.372133806142618E-002
rPT2 = -7.285497792971099E-002
E+PT2 = -154.319272508546 +/- 1.446329118693909E-004
E+rPT2 = -154.318406148414 +/- 1.429332114587294E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.685238426130
Vee = 148.509294841421
Vecp = 0.000000000000000E+000
T = 154.062046253487
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0797 -154.32995671
-0.0870 -154.33030932
-0.0956 -154.32779470
-0.1055 -154.32620159
-0.1175 -154.32500076
-0.1344 -154.32348341
-0.1588 -154.32156516
=========== ===================
* Number of unique beta determinants 930900
* Number of unique alpha determinants 930900
.. >>>>> [ RES MEM : 56.958454 GB ] [ VIRT MEM : 64.146851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130674.759390 s ] [ CPU TIME: 8902418.986738 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11536131
* Number of threads for diagonalization 72
* Memory(Gb) 19.54752582684159
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2455511763 0.000000 0.153E-02
2 -154.2531425955 0.000000 0.175E-03
3 -154.2533440114 0.000000 0.214E-04
4 -154.2533846647 0.000000 0.197E-05
5 -154.2533908812 0.000000 0.634E-06
6 -154.2533924220 0.000000 0.131E-06
7 -154.2533928158 0.000000 0.353E-07
8 -154.2533929160 0.000000 0.109E-07
9 -154.2533929492 0.000000 0.278E-08
10 -154.2533929590 0.000000 0.832E-09
11 -154.2533929617 0.000000 0.291E-09
12 -154.2533929625 0.000000 0.946E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 69.924606 GB ] [ VIRT MEM : 78.147293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177802.084038 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 57.719753 GB ] [ VIRT MEM : 64.909973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177803.647296 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2533929625444
* S^2 of state 1 0.1299091861607025E-10
* Saved determinants 11536131
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178055.977510 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11381389
.. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178056.003268 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11381389
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2533929625444
.. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178067.300059 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11381389
.. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178067.325219 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11381389
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11662061
* Number of fragmented tasks 8009
* Number of threads for PT2 28
* Memory (Gb) 108.1120297537371
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3217606705 0.103E-02 0.4655081300 0.0107096470 13159.8632
4 -154.3206967547 0.135E-02 0.4568716788 0.0105846376 14432.5545
5 -154.3209879510 0.108E-02 0.4585252044 0.0106320943 15317.1804
6 -154.3207629227 0.904E-03 0.4576617614 0.0105885888 17066.7074
7 -154.3204312270 0.818E-03 0.4547327082 0.0105484076 18723.1693
8 -154.3207642955 0.820E-03 0.4567300774 0.0106033872 19875.1212
9 -154.3209688428 0.730E-03 0.4573880227 0.0106499099 21592.8979
10 -154.3206314600 0.746E-03 0.4545778025 0.0106120283 21893.7070
11 -154.3209088931 0.700E-03 0.4562156737 0.0106623389 22352.4689
12 -154.3204113027 0.817E-03 0.4527997415 0.0105848622 23910.4975
13 -154.3201412359 0.799E-03 0.4510995787 0.0105416690 24093.4029
14 -154.3201332157 0.739E-03 0.4509169038 0.0105428833 25308.9755
15 -154.3198851251 0.732E-03 0.4494472794 0.0105011308 26760.9728
16 -154.3199418990 0.691E-03 0.4494663218 0.0105177837 27059.3423
18 -154.3198164821 0.721E-03 0.4496660950 0.0104751856 27797.3760
19 -154.3194845627 0.760E-03 0.4474658482 0.0104236936 28913.7891
20 -154.3198200425 0.807E-03 0.4495334250 0.0104783269 30455.2762
22 -154.3199993107 0.767E-03 0.4507258824 0.0105072724 31333.4221
24 -154.3198690684 0.716E-03 0.4498215755 0.0104878274 31983.1171
26 -154.3200240988 0.688E-03 0.4510437248 0.0105103576 32152.0211
27 -154.3201392000 0.672E-03 0.4518934786 0.0105257171 34287.8355
28 -154.3201153937 0.654E-03 0.4519156254 0.0105194203 35172.8227
29 -154.3200334884 0.636E-03 0.4513795161 0.0105063648 35782.7168
30 -154.3202490226 0.655E-03 0.4524991930 0.0105479324 36674.0960
31 -154.3203866071 0.649E-03 0.4530495191 0.0105766037 37009.1829
32 -154.3204954717 0.637E-03 0.4537679206 0.0105941256 38113.9325
33 -154.3204762835 0.619E-03 0.4535326925 0.0105936086 38417.5970
34 -154.3205028976 0.601E-03 0.4536841511 0.0105996577 39508.1944
35 -154.3206222262 0.592E-03 0.4547448021 0.0106118577 39830.3280
36 -154.3205497425 0.580E-03 0.4543475262 0.0105988274 40433.8568
37 -154.3206570924 0.569E-03 0.4550880731 0.0106147695 40761.4889
38 -154.3207141265 0.557E-03 0.4555592621 0.0106218016 40879.7805
39 -154.3207440914 0.545E-03 0.4557613383 0.0106250126 41568.3626
40 -154.3208230637 0.537E-03 0.4561941341 0.0106388271 42052.9658
41 -154.3207871675 0.525E-03 0.4558994573 0.0106349302 43572.2689
42 -154.3208109689 0.517E-03 0.4559180966 0.0106424746 43593.5178
43 -154.3207743736 0.506E-03 0.4557881452 0.0106336437 46232.9981
48 -154.3209959848 0.483E-03 0.4569741384 0.0106746144 46303.7258
49 -154.3210139007 0.471E-03 0.4568892248 0.0106815865 46820.7739
50 -154.3210237482 0.462E-03 0.4570741059 0.0106808227 47270.8252
51 -154.3210424467 0.455E-03 0.4571344933 0.0106848980 47738.6252
52 -154.3210283437 0.446E-03 0.4569920022 0.0106840500 48408.3194
54 -154.3209258899 0.447E-03 0.4563475287 0.0106674988 48843.5288
55 -154.3208489481 0.446E-03 0.4559442329 0.0106531249 49203.7446
58 -154.3206443519 0.442E-03 0.4548151322 0.0106171403 49703.8414
60 -154.3205459848 0.429E-03 0.4541578969 0.0106022511 50088.7113
61 -154.3204955405 0.425E-03 0.4537954324 0.0105945069 50371.4998
62 -154.3205393406 0.420E-03 0.4540038000 0.0106030972 50738.1164
63 -154.3205024276 0.415E-03 0.4537259456 0.0105974440 51205.6883
65 -154.3204637950 0.416E-03 0.4534850125 0.0105915271 51501.3157
67 -154.3204888250 0.411E-03 0.4535915380 0.0105965094 51841.0628
68 -154.3204686509 0.405E-03 0.4535127242 0.0105926838 52344.1542
69 -154.3204257649 0.402E-03 0.4532458324 0.0105853540 52593.3669
71 -154.3203946546 0.392E-03 0.4531397453 0.0105780228 53205.7128
73 -154.3203395134 0.376E-03 0.4529803282 0.0105647017 53746.8582
74 -154.3203820519 0.373E-03 0.4532861901 0.0105704449 54075.9768
75 -154.3204115030 0.369E-03 0.4535258140 0.0105739740 55072.7699
78 -154.3204316330 0.367E-03 0.4536252795 0.0105783645 55426.4915
80 -154.3203880581 0.359E-03 0.4533788842 0.0105710679 56215.5464
81 -154.3203933910 0.355E-03 0.4534517872 0.0105711146 56477.3311
82 -154.3204491576 0.355E-03 0.4538236533 0.0105797293 56826.0770
83 -154.3204818050 0.352E-03 0.4540038241 0.0105855062 57010.9598
84 -154.3204853582 0.348E-03 0.4542265207 0.0105821414 57364.9017
85 -154.3205165710 0.348E-03 0.4544256712 0.0105879772 57407.0682
86 -154.3205537167 0.346E-03 0.4546303191 0.0105950265 57828.9329
87 -154.3205561843 0.342E-03 0.4546767990 0.0105947302 58021.6282
88 -154.3205697805 0.338E-03 0.4547913166 0.0105963382 58402.4694
89 -154.3206231741 0.339E-03 0.4550810277 0.0106061364 58554.3187
90 -154.3206738667 0.339E-03 0.4553310191 0.0106156031 58626.3122
91 -154.3206439276 0.336E-03 0.4551374865 0.0106109609 59328.9448
92 -154.3206580730 0.332E-03 0.4552108565 0.0106133197 59617.6409
93 -154.3206720987 0.329E-03 0.4552846362 0.0106156933 59793.3061
94 -154.3206441354 0.327E-03 0.4551016429 0.0106113404 59916.0721
95 -154.3206249913 0.324E-03 0.4549706707 0.0106085174 60046.8272
96 -154.3206395911 0.321E-03 0.4551112640 0.0106101044 60192.0263
97 -154.3206046156 0.320E-03 0.4549547008 0.0106027723 60540.8018
98 -154.3206392997 0.319E-03 0.4551355923 0.0106094790 60924.9074
100 -154.3206860544 0.314E-03 0.4554541132 0.0106167666 61312.0108
103 -154.3206737018 0.307E-03 0.4555097737 0.0106115535 61891.8539
104 -154.3206395035 0.306E-03 0.4553165116 0.0106052147 62301.3646
105 -154.3206281458 0.303E-03 0.4552525683 0.0106032124 62518.5863
106 -154.3206034764 0.301E-03 0.4550518495 0.0106001160 62556.0421
107 -154.3206338793 0.300E-03 0.4552448560 0.0106052098 62654.3914
109 -154.3205869787 0.300E-03 0.4549187493 0.0105985237 63004.7531
110 -154.3205691435 0.298E-03 0.4548253424 0.0105948934 63226.8695
111 -154.3205858981 0.296E-03 0.4549697880 0.0105971123 63669.0498
112 -154.3206296253 0.296E-03 0.4552052280 0.0106050365 63702.3041
113 -154.3206128218 0.294E-03 0.4550915726 0.0106026982 64123.2678
114 -154.3205752766 0.294E-03 0.4548992046 0.0105954605 65511.2136
120 -154.3204958981 0.289E-03 0.4544087888 0.0105827176 65814.6337
122 -154.3204708344 0.285E-03 0.4541349010 0.0105812584 66084.5887
123 -154.3204713607 0.283E-03 0.4541277548 0.0105816268 66350.6768
124 -154.3204711693 0.280E-03 0.4541930997 0.0105805358 67258.5906
125 -154.3204920298 0.279E-03 0.4543798118 0.0105828133 67590.7164
126 -154.3204876421 0.277E-03 0.4543972026 0.0105809847 67810.1827
127 -154.3204915874 0.275E-03 0.4544358048 0.0105810660 68089.2829
128 -154.3204589857 0.274E-03 0.4542649861 0.0105748225 68408.5681
131 -154.3204245052 0.269E-03 0.4540173601 0.0105698135 68833.9443
132 -154.3204466505 0.268E-03 0.4541382481 0.0105738043 68892.7073
134 -154.3204117112 0.263E-03 0.4539723942 0.0105667836 69091.8587
135 -154.3203989690 0.261E-03 0.4538840976 0.0105650023 69546.7360
136 -154.3203769349 0.260E-03 0.4537819482 0.0105607060 69712.2268
137 -154.3203993928 0.259E-03 0.4539536547 0.0105639953 70096.6609
138 -154.3203683115 0.259E-03 0.4537445996 0.0105590119 70442.7609
139 -154.3203803795 0.257E-03 0.4537495466 0.0105627441 70654.2910
141 -154.3204203504 0.256E-03 0.4540300739 0.0105685944 70750.8077
142 -154.3204053667 0.254E-03 0.4539355758 0.0105662028 71172.8093
143 -154.3204160711 0.252E-03 0.4539704908 0.0105685740 71616.8367
144 -154.3204217423 0.251E-03 0.4540365690 0.0105690097 71837.6174
145 -154.3204055614 0.249E-03 0.4539088959 0.0105669527 71867.5793
146 -154.3204080220 0.248E-03 0.4539414655 0.0105669559 72055.6438
147 -154.3204145272 0.246E-03 0.4540160117 0.0105673301 72465.9028
148 -154.3203889381 0.246E-03 0.4538479624 0.0105631042 72719.1970
149 -154.3203707089 0.245E-03 0.4537711038 0.0105596417 73109.0234
151 -154.3204092317 0.243E-03 0.4539481085 0.0105677623 73168.4210
152 -154.3203906365 0.242E-03 0.4538488101 0.0105644527 73676.7325
153 -154.3203825405 0.241E-03 0.4538225643 0.0105626208 74234.9990
155 -154.3203744795 0.238E-03 0.4538002558 0.0105607336 75707.3297
160 -154.3203771636 0.234E-03 0.4538940801 0.0105589711 75747.7909
161 -154.3203628431 0.233E-03 0.4538107223 0.0105562853 75904.5625
162 -154.3203363965 0.233E-03 0.4536274633 0.0105523527 75911.8568
163 -154.3203241437 0.231E-03 0.4535153218 0.0105510712 76790.8464
167 -154.3202846389 0.227E-03 0.4533398909 0.0105431151 77034.9567
168 -154.3202977175 0.226E-03 0.4534399370 0.0105447665 77228.1364
169 -154.3202693511 0.227E-03 0.4532648527 0.0105401030 77514.5678
170 -154.3202528590 0.226E-03 0.4531838872 0.0105369127 77753.9687
171 -154.3202357256 0.225E-03 0.4530785072 0.0105339729 78180.3403
172 -154.3202171398 0.224E-03 0.4529939708 0.0105301244 78685.9565
174 -154.3202237273 0.222E-03 0.4530121509 0.0105317279 79086.1590
175 -154.3202195462 0.220E-03 0.4530452630 0.0105298976 79218.1977
176 -154.3202045950 0.220E-03 0.4529346561 0.0105277492 79790.9416
181 -154.3201845945 0.217E-03 0.4529067143 0.0105224781 80394.8365
182 -154.3201921118 0.216E-03 0.4530045170 0.0105226338 80576.6318
184 -154.3202026047 0.214E-03 0.4531271248 0.0105228294 80724.8496
186 -154.3201803620 0.212E-03 0.4530030917 0.0105186968 81268.7474
188 -154.3201622086 0.211E-03 0.4528913657 0.0105156276 81299.6562
190 -154.3201769903 0.209E-03 0.4529453152 0.0105191593 81760.4925
191 -154.3201529362 0.208E-03 0.4527308690 0.0105166212 82287.7426
192 -154.3201619540 0.207E-03 0.4527891408 0.0105182597 82440.6255
194 -154.3201864997 0.206E-03 0.4529125214 0.0105230316 83056.4543
197 -154.3201782757 0.205E-03 0.4528716250 0.0105213689 83367.4682
198 -154.3201737463 0.204E-03 0.4528420452 0.0105207830 83748.1814
201 -154.3201810090 0.206E-03 0.4528434126 0.0105230974 84188.2197
204 -154.3202217127 0.208E-03 0.4530747958 0.0105303706 84211.0150
205 -154.3202339129 0.207E-03 0.4531704309 0.0105319449 84309.4329
207 -154.3202104418 0.206E-03 0.4530474764 0.0105274638 84746.0861
208 -154.3202262531 0.206E-03 0.4531321734 0.0105304566 84852.7795
209 -154.3202332651 0.205E-03 0.4531751902 0.0105317836 84895.1867
210 -154.3202078833 0.205E-03 0.4529972011 0.0105279035 85155.4267
212 -154.3201945063 0.206E-03 0.4528833994 0.0105264771 85325.9731
213 -154.3201916036 0.205E-03 0.4528806112 0.0105256272 85463.9178
214 -154.3202055797 0.204E-03 0.4529727284 0.0105278901 85717.1961
215 -154.3202125531 0.203E-03 0.4529986808 0.0105293193 85997.9777
216 -154.3202251983 0.203E-03 0.4530885330 0.0105310241 86031.7756
217 -154.3202330780 0.202E-03 0.4531183323 0.0105327563 86412.9974
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