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CBD/CBD_CIPSI/autoisomerization/D4h/AVTZ/toto.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 05/03/2021 10:36:41
===============
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 : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001857 s ] [ CPU TIME: 1.276384 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021455 s ] [ CPU TIME: 2.176315 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031714 s ] [ CPU TIME: 2.655079 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033086 s ] [ CPU TIME: 2.719410 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051824 s ] [ CPU TIME: 3.589392 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054889 s ] [ CPU TIME: 3.741854 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061358 s ] [ CPU TIME: 3.996961 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067318 s ] [ CPU TIME: 4.233098 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070735 s ] [ CPU TIME: 4.402993 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071763 s ] [ CPU TIME: 4.457128 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207706 s ] [ CPU TIME: 10.544918 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036602 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210557 s ] [ CPU TIME: 10.706649 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.213871 s ] [ CPU TIME: 10.894576 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216562 s ] [ CPU TIME: 11.049579 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 : 7807.86964700000 s
wall time : 124.439671993256 s ( x 62.7442159074734 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.373203 GB ] [ VIRT MEM : 12.836151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.672744 s ] [ CPU TIME: 7814.802542 s ] <<<<< ..
Buffers : 527.9827 MB / core
26.87500 % in 67.1054048538208 s 7387.88675689697 MB
45.31250 % in 119.321846008301 s 7423.36477661133 MB
70.31250 % in 156.764096975327 s 7385.08980178833 MB
92.50000 % in 194.668509006500 s 7370.54760360718 MB
Molecular integrals provided:
Size of MO map 7358.41900253296 MB
Number of MO integrals: 385054446
cpu time : 13509.7389820000 s
wall time : 206.463656902313 s ( x 65.4339808985948 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.977887 s ] [ CPU TIME: 21322.214214 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.979348 s ] [ CPU TIME: 21322.306513 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.982007 s ] [ CPU TIME: 21322.474616 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.386265 GB ] [ VIRT MEM : 21.846275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.982543 s ] [ CPU TIME: 21322.509144 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.393784 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.005309 s ] [ CPU TIME: 21323.947202 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.023662 s ] [ CPU TIME: 21325.122231 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.853733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.024298 s ] [ CPU TIME: 21325.167157 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.393860 GB ] [ VIRT MEM : 21.861191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.025200 s ] [ CPU TIME: 21325.230136 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.028521 s ] [ CPU TIME: 21325.460892 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.029111 s ] [ CPU TIME: 21325.502279 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.030409 s ] [ CPU TIME: 21325.592081 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.405651 GB ] [ VIRT MEM : 21.876831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.030987 s ] [ CPU TIME: 21325.632168 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 17.591175 GB ] [ VIRT MEM : 24.065315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.261864 s ] [ CPU TIME: 21406.335453 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 17.591175 GB ] [ VIRT MEM : 24.065315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.264112 s ] [ CPU TIME: 21406.336461 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 17.593124 GB ] [ VIRT MEM : 24.131535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.298556 s ] [ CPU TIME: 21408.601415 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 17.593124 GB ] [ VIRT MEM : 24.131535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.299438 s ] [ CPU TIME: 21408.661832 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.313490 s ] [ CPU TIME: 21409.628226 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.315371 s ] [ CPU TIME: 21409.758452 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.400340 s ] [ CPU TIME: 21415.688989 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.400982 s ] [ CPU TIME: 21415.734238 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.401981 s ] [ CPU TIME: 21415.803444 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.402818 s ] [ CPU TIME: 21415.861394 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.403087 s ] [ CPU TIME: 21415.880666 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.593319 GB ] [ VIRT MEM : 24.135445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.403900 s ] [ CPU TIME: 21415.936676 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.142902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.415172 s ] [ CPU TIME: 21416.721474 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.142902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.415791 s ] [ CPU TIME: 21416.764618 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.416770 s ] [ CPU TIME: 21416.819414 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.418230 s ] [ CPU TIME: 21416.920197 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.603024 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.421285 s ] [ CPU TIME: 21417.131332 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.603249 GB ] [ VIRT MEM : 24.150360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.421811 s ] [ CPU TIME: 21417.168153 s ] <<<<< ..
* Energy of state 1 -153.6382040455225
* 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 : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.545795 s ] [ CPU TIME: 21425.800738 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.546495 s ] [ CPU TIME: 21425.850063 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.548470 s ] [ CPU TIME: 21425.988007 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.548825 s ] [ CPU TIME: 21426.013374 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 17.603333 GB ] [ VIRT MEM : 24.165646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.549097 s ] [ CPU TIME: 21426.032870 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6382040455225
* 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 : 17.604927 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.613568 s ] [ CPU TIME: 21429.832528 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 17.605221 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.952045 s ] [ CPU TIME: 21457.559718 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.605221 GB ] [ VIRT MEM : 24.185074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 362.960326 s ] [ CPU TIME: 21458.134400 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 6
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.605309 GB ] [ VIRT MEM : 24.185081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.022914 s ] [ CPU TIME: 21462.478448 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1186098517014242E-10
Summary at N_det = 6
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.63820405
# PT2 -0.71995130 0.00000000
# rPT2 -0.54873785 0.00000000
#
# E+PT2 -154.35815535 0.00000000
# E+rPT2 -154.18694189 0.00000000
# ============ =============================
N_det = 6
N_states = 1
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.638204045523
Variance = 2.41062711421166
PT norm = 0.558581420662800
PT2 = -0.719951299857196
rPT2 = -0.548737846487601
E+PT2 = -154.358155345380 +/- 0.000000000000000E+000
E+rPT2 = -154.186941892010 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.605309 GB ] [ VIRT MEM : 24.185081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.024580 s ] [ CPU TIME: 21462.595180 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 = -554.967373529473
Vee = 149.147000072926
Vecp = 0.000000000000000E+000
T = 153.313823250287
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.057804 s ] [ CPU TIME: 21464.884709 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.060645 s ] [ CPU TIME: 21465.076876 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.675144 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.063438 s ] [ CPU TIME: 21465.265076 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.675381 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.111518 s ] [ CPU TIME: 21468.561721 s ] <<<<< ..
* Energy of state 1 -153.6512601414872
* S^2 of state 1 0.2849760020110906E-26
* Saved determinants 6
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.675549 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.208280 s ] [ CPU TIME: 21475.207278 s ] <<<<< ..
* Number of generators 6
.. >>>>> [ RES MEM : 17.675549 GB ] [ VIRT MEM : 24.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.208565 s ] [ CPU TIME: 21475.227724 s ] <<<<< ..
* Number of selectors 6
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6512601414872
.. >>>>> [ RES MEM : 17.683601 GB ] [ VIRT MEM : 24.274651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.218368 s ] [ CPU TIME: 21475.901839 s ] <<<<< ..
* Number of generators 6
.. >>>>> [ RES MEM : 17.683601 GB ] [ VIRT MEM : 24.274651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.218648 s ] [ CPU TIME: 21475.921810 s ] <<<<< ..
* Number of selectors 6
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 6
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4104359306395054E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2926575450 0.631E-01 2.4061523098 0.2378047511 6.1508
5 -154.3459313835 0.00 2.3886917476 0.2843107805 6.1509
========== ================= =========== =============== =============== =================
n_d = 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.690784 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.404383 s ] [ CPU TIME: 21523.292917 s ] <<<<< ..
* Number of generators 6
.. >>>>> [ RES MEM : 17.690784 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.404659 s ] [ CPU TIME: 21523.312628 s ] <<<<< ..
* Number of selectors 6
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2356924079904221E-01
Summary at N_det = 6
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.65126014
# PT2 -0.69467124 0.00000000
# rPT2 -0.54089030 0.00000000
#
# E+PT2 -154.34593138 0.00000000
# E+rPT2 -154.19215044 0.00000000
# ============ =============================
N_det = 6
N_states = 1
N_sop = 5
* State 1
< S^2 > = 2.849760020110906E-027
E = -153.651260141487
Variance = 2.38869174755711
PT norm = 0.533208008703578
PT2 = -0.694671242007203
rPT2 = -0.540890298929107
E+PT2 = -154.345931383494 +/- 0.000000000000000E+000
E+rPT2 = -154.192150440416 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.912624782648
Vee = 149.078073874074
Vecp = 0.000000000000000E+000
T = 153.314944606349
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5487 -154.55114837
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.690926 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.468756 s ] [ CPU TIME: 21527.613706 s ] <<<<< ..
* Energy of state 1 -153.6546101101362
* S^2 of state 1 -0.3181527813775243E-19
* Saved determinants 14
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.551926 s ] [ CPU TIME: 21533.208505 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.552198 s ] [ CPU TIME: 21533.227771 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6546101101362
.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.556424 s ] [ CPU TIME: 21533.513600 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 17.691105 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 369.556764 s ] [ CPU TIME: 21533.536676 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 14
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4123394854366779E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2663588114 0.906E-01 2.3273734655 0.2244180883 6.6301
13 -154.3432181395 0.00 2.3825613416 0.2792240871 6.6304
========== ================= =========== =============== =============== =================
n_d = 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.691536 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.204577 s ] [ CPU TIME: 21623.885155 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 17.691536 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.204876 s ] [ CPU TIME: 21623.905548 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2957606971688716E-01
Summary at N_det = 14
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.65461011
# PT2 -0.68860803 0.00000000
# rPT2 -0.53830133 0.00000000
#
# E+PT2 -154.34321814 0.00000000
# E+rPT2 -154.19291144 0.00000000
# ============ =============================
N_det = 14
N_states = 1
N_sop = 7
* State 1
< S^2 > = -3.181527813775243E-020
E = -153.654610110136
Variance = 2.38256134158664
PT norm = 0.528416584768195
PT2 = -0.688608029354076
rPT2 = -0.538301331503000
E+PT2 = -154.343218139490 +/- 0.000000000000000E+000
E+rPT2 = -154.192911441639 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.915004150704
Vee = 149.073467685706
Vecp = 0.000000000000000E+000
T = 153.318580194124
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5409 -154.35113976
-0.5487 -154.51264433
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.691578 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.256052 s ] [ CPU TIME: 21627.278597 s ] <<<<< ..
* Energy of state 1 -153.6585525894803
* S^2 of state 1 0.3646475944331797E-19
* Saved determinants 29
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.342505 s ] [ CPU TIME: 21633.176391 s ] <<<<< ..
* Number of generators 29
.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.342807 s ] [ CPU TIME: 21633.197776 s ] <<<<< ..
* Number of selectors 29
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6585525894803
.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.347030 s ] [ CPU TIME: 21633.492400 s ] <<<<< ..
* Number of generators 29
.. >>>>> [ RES MEM : 17.691666 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.347308 s ] [ CPU TIME: 21633.512546 s ] <<<<< ..
* Number of selectors 29
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 29
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4159086506813765E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2585209548 0.963E-01 2.2595227232 0.2181099429 7.0264
28 -154.3400382353 0.00 2.3760739991 0.2701906731 7.4194
========== ================= =========== =============== =============== =================
n_d = 29
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.691910 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.791255 s ] [ CPU TIME: 21808.692560 s ] <<<<< ..
* Number of generators 29
.. >>>>> [ RES MEM : 17.691910 GB ] [ VIRT MEM : 24.281387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.791531 s ] [ CPU TIME: 21808.711997 s ] <<<<< ..
* Number of selectors 29
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3654086667021068E-01
Summary at N_det = 29
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.65855259
# PT2 -0.68148565 0.00000000
# rPT2 -0.53652232 0.00000000
#
# E+PT2 -154.34003824 0.00000000
# E+rPT2 -154.19507491 0.00000000
# ============ =============================
N_det = 29
N_states = 1
N_sop = 11
* State 1
< S^2 > = 3.646475944331797E-020
E = -153.658552589480
Variance = 2.37607399914073
PT norm = 0.519798685184848
PT2 = -0.681485645800429
rPT2 = -0.536522319225140
E+PT2 = -154.340038235281 +/- 0.000000000000000E+000
E+rPT2 = -154.195074908705 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.898085553965
Vee = 149.051901195244
Vecp = 0.000000000000000E+000
T = 153.319285608503
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5383 -154.84754279
-0.5409 -154.53931215
-0.5487 -154.53492911
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.692188 GB ] [ VIRT MEM : 24.281971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.853321 s ] [ CPU TIME: 21812.830109 s ] <<<<< ..
* Energy of state 1 -153.6660583370003
* S^2 of state 1 0.3815982850581289E-19
* Saved determinants 61
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.919304 s ] [ CPU TIME: 21817.334812 s ] <<<<< ..
* Number of generators 61
.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.919587 s ] [ CPU TIME: 21817.355416 s ] <<<<< ..
* Number of selectors 61
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6660583370003
.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.925785 s ] [ CPU TIME: 21817.787712 s ] <<<<< ..
* Number of generators 61
.. >>>>> [ RES MEM : 17.692455 GB ] [ VIRT MEM : 24.282108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.926062 s ] [ CPU TIME: 21817.807635 s ] <<<<< ..
* Number of selectors 61
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 61
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4235228698700667E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2650484914 0.872E-01 2.3016925286 0.2126909597 12.2288
60 -154.3375407495 0.00 2.3656801514 0.2616783938 12.2297
========== ================= =========== =============== =============== =================
n_d = 61
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.702049 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.267224 s ] [ CPU TIME: 22314.526687 s ] <<<<< ..
* Number of generators 61
.. >>>>> [ RES MEM : 17.702049 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.267523 s ] [ CPU TIME: 22314.549309 s ] <<<<< ..
* Number of selectors 61
* 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 0.4973377587671176E-01
Summary at N_det = 61
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.66605834
# PT2 -0.67148241 0.00000000
# rPT2 -0.53221361 0.00000000
#
# E+PT2 -154.33754075 0.00000000
# E+rPT2 -154.19827195 0.00000000
# ============ =============================
N_det = 61
N_states = 1
N_sop = 22
* State 1
< S^2 > = 3.815982850581289E-020
E = -153.666058337000
Variance = 2.36568015135584
PT norm = 0.511545104317638
PT2 = -0.671482412498513
rPT2 = -0.532213609921620
E+PT2 = -154.337540749499 +/- 0.000000000000000E+000
E+rPT2 = -154.198271946922 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.905423516025
Vee = 149.041733952518
Vecp = 0.000000000000000E+000
T = 153.329285065770
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5365 -154.59317147
-0.5383 -154.65334827
-0.5409 -154.59136935
-0.5487 -154.55700158
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.702579 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.369936 s ] [ CPU TIME: 22321.750144 s ] <<<<< ..
* Energy of state 1 -153.6751913255035
* S^2 of state 1 -0.7316082114823463E-19
* Saved determinants 123
--------------------------------------------------------------------------------
* Number of unique beta determinants 70
* Number of unique alpha determinants 70
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.451463 s ] [ CPU TIME: 22327.371975 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.451754 s ] [ CPU TIME: 22327.393035 s ] <<<<< ..
* Number of selectors 123
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6751913255035
.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.456900 s ] [ CPU TIME: 22327.756917 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 17.702686 GB ] [ VIRT MEM : 24.289459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.457170 s ] [ CPU TIME: 22327.776551 s ] <<<<< ..
* Number of selectors 123
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 123
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4382754195481539E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2294174137 0.123 2.2146255687 0.1913475975 16.2131
4 -154.2559819994 0.873E-01 2.2462012932 0.2067127424 17.9705
121 -154.3313672884 0.00 2.3471148291 0.2490055623 17.9722
========== ================= =========== =============== =============== =================
n_d = 123
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.707108 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.483115 s ] [ CPU TIME: 23363.399060 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 17.707108 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.483389 s ] [ CPU TIME: 23363.416568 s ] <<<<< ..
* Number of selectors 123
* 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 0.6577317171723726E-01
Summary at N_det = 123
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67519133
# PT2 -0.65617596 0.00000000
# rPT2 -0.52535872 0.00000000
#
# E+PT2 -154.33136729 0.00000000
# E+rPT2 -154.20055004 0.00000000
# ============ =============================
N_det = 123
N_states = 1
N_sop = 43
* State 1
< S^2 > = -7.316082114823463E-020
E = -153.675191325503
Variance = 2.34711482911660
PT norm = 0.499004571451154
PT2 = -0.656175962848562
rPT2 = -0.525358719479938
E+PT2 = -154.331367288352 +/- 0.000000000000000E+000
E+rPT2 = -154.200550044983 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.894589664368
Vee = 149.016488120204
Vecp = 0.000000000000000E+000
T = 153.334564057924
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5322 -154.37514345
-0.5365 -154.45086054
-0.5383 -154.49929094
-0.5409 -154.50217513
-0.5487 -154.51775507
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.720150 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.619617 s ] [ CPU TIME: 23372.178266 s ] <<<<< ..
* Energy of state 1 -153.6871583870783
* S^2 of state 1 -0.1718272580183249E-19
* Saved determinants 251
--------------------------------------------------------------------------------
* Number of unique beta determinants 127
* Number of unique alpha determinants 127
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.689247 s ] [ CPU TIME: 23376.711223 s ] <<<<< ..
* Number of generators 251
.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.689531 s ] [ CPU TIME: 23376.731564 s ] <<<<< ..
* Number of selectors 251
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6871583870783
.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.695438 s ] [ CPU TIME: 23377.137592 s ] <<<<< ..
* Number of generators 251
.. >>>>> [ RES MEM : 17.720280 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.695731 s ] [ CPU TIME: 23377.157747 s ] <<<<< ..
* Number of selectors 251
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 251
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4687322963029146E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2491994214 0.929E-01 2.2126829687 0.1919098024 22.7956
135 -154.3234232062 0.339E-02 2.3230819034 0.2345057698 24.0131
146 -154.3228548545 0.329E-02 2.3222769137 0.2341352789 25.5146
176 -154.3243754738 0.277E-02 2.3229637753 0.2351878576 26.5786
186 -154.3246585823 0.262E-02 2.3224414229 0.2354419768 27.6031
195 -154.3235767700 0.281E-02 2.3204383052 0.2348679149 28.7862
198 -154.3236686567 0.277E-02 2.3203293616 0.2349443779 29.9439
206 -154.3241771670 0.268E-02 2.3221441430 0.2351511066 31.5983
235 -154.3238680984 0.266E-02 2.3225065677 0.2349294240 32.9293
245 -154.3253543385 0.00 2.3229456864 0.2359283842 33.0423
========== ================= =========== =============== =============== =================
n_d = 251
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.720596 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.765628 s ] [ CPU TIME: 25548.850196 s ] <<<<< ..
* Number of generators 251
.. >>>>> [ RES MEM : 17.720596 GB ] [ VIRT MEM : 24.293499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.765880 s ] [ CPU TIME: 25548.865820 s ] <<<<< ..
* Number of selectors 251
* 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 0.8659519000690946E-01
Summary at N_det = 251
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68715839
# PT2 -0.63819595 0.00000000
# rPT2 -0.51636969 0.00000000
#
# E+PT2 -154.32535434 0.00000000
# E+rPT2 -154.20352807 0.00000000
# ============ =============================
N_det = 251
N_states = 1
N_sop = 80
* State 1
< S^2 > = -1.718272580183249E-020
E = -153.687158387078
Variance = 2.32294568640372
PT norm = 0.485724597054136
PT2 = -0.638195951375307
rPT2 = -0.516369685770243
E+PT2 = -154.325354338454 +/- 0.000000000000000E+000
E+rPT2 = -154.203528072849 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.875364146845
Vee = 148.979333497055
Vecp = 0.000000000000000E+000
T = 153.340526101975
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5254 -154.37459911
-0.5322 -154.37482002
-0.5365 -154.41020799
-0.5383 -154.44022606
-0.5409 -154.44963684
-0.5487 -154.47249446
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.068343 s ] [ CPU TIME: 25569.169149 s ] <<<<< ..
* Energy of state 1 -153.7029724897407
* S^2 of state 1 0.1948674187386705E-18
* Saved determinants 508
--------------------------------------------------------------------------------
* Number of unique beta determinants 214
* Number of unique alpha determinants 214
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.149082 s ] [ CPU TIME: 25574.072439 s ] <<<<< ..
* Number of generators 507
.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.149361 s ] [ CPU TIME: 25574.092850 s ] <<<<< ..
* Number of selectors 507
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7029724897407
.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.155611 s ] [ CPU TIME: 25574.528435 s ] <<<<< ..
* Number of generators 507
.. >>>>> [ RES MEM : 17.861843 GB ] [ VIRT MEM : 24.438553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.155877 s ] [ CPU TIME: 25574.547452 s ] <<<<< ..
* Number of selectors 507
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 507
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5298837233334780E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2458001812 0.878E-01 2.2095387689 0.1783956233 36.5150
236 -154.3163419578 0.284E-02 2.2820422913 0.2200540170 37.6063
250 -154.3166507340 0.268E-02 2.2815391974 0.2203045218 38.6509
261 -154.3167917476 0.263E-02 2.2831547129 0.2202087600 39.7299
266 -154.3168869369 0.259E-02 2.2829649339 0.2202899359 41.1921
281 -154.3158186890 0.264E-02 2.2822304199 0.2196212689 42.7709
298 -154.3150223335 0.273E-02 2.2837380095 0.2189034001 44.4769
310 -154.3152868555 0.262E-02 2.2833246081 0.2191211001 46.2199
332 -154.3160201791 0.247E-02 2.2841394950 0.2195438012 47.3179
334 -154.3160551231 0.246E-02 2.2840731416 0.2195736426 48.5869
340 -154.3158004342 0.244E-02 2.2837666804 0.2194026562 49.7461
343 -154.3158533967 0.242E-02 2.2836730226 0.2194474783 51.6389
374 -154.3157113663 0.229E-02 2.2842787582 0.2192938377 53.1671
380 -154.3156108644 0.233E-02 2.2845631871 0.2192281785 54.2923
384 -154.3156759160 0.230E-02 2.2844433464 0.2192833779 56.4199
409 -154.3160568870 0.227E-02 2.2851048034 0.2195166836 57.8509
413 -154.3163817509 0.226E-02 2.2863732862 0.2196336554 60.7558
456 -154.3167667676 0.209E-02 2.2860170151 0.2199024844 62.4692
482 -154.3172465634 0.199E-02 2.2863478768 0.2201963550 63.6731
487 -154.3175359371 0.199E-02 2.2867512236 0.2203859788 64.8316
500 -154.3181318476 0.00 2.2883826234 0.2204457862 64.8687
========== ================= =========== =============== =============== =================
n_d = 508
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.862473 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.052741 s ] [ CPU TIME: 30042.524140 s ] <<<<< ..
* Number of generators 507
.. >>>>> [ RES MEM : 17.862473 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.053025 s ] [ CPU TIME: 30042.541919 s ] <<<<< ..
* Number of selectors 507
* 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 0.1138659205842310
Summary at N_det = 508
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70297249
# PT2 -0.61515936 0.00000000
# rPT2 -0.50404480 0.00000000
#
# E+PT2 -154.31813185 0.00000000
# E+rPT2 -154.20701729 0.00000000
# ============ =============================
N_det = 508
N_states = 1
N_sop = 154
* State 1
< S^2 > = 1.948674187386705E-019
E = -153.702972489741
Variance = 2.28838262338818
PT norm = 0.469516545151627
PT2 = -0.615159357887626
rPT2 = -0.504044804659086
E+PT2 = -154.318131847628 +/- 0.000000000000000E+000
E+rPT2 = -154.207017294400 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.862530565823
Vee = 148.944543046594
Vecp = 0.000000000000000E+000
T = 153.346668868752
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5164 -154.34971433
-0.5254 -154.35941562
-0.5322 -154.36383106
-0.5365 -154.38422201
-0.5383 -154.40367822
-0.5409 -154.41264982
-0.5487 -154.43233431
=========== ===================
* Number of unique alpha determinants 382
* Number of unique beta determinants 382
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.112639 s ] [ CPU TIME: 30046.129544 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.113444 s ] [ CPU TIME: 30046.184650 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.114059 s ] [ CPU TIME: 30046.226216 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.864773 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.114339 s ] [ CPU TIME: 30046.245463 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1017
* Number of threads for diagonalization 72
* Memory(Gb) 0.3218185156583786E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7029767019 0.000004 0.119E-01
2 -153.7225287557 0.000010 0.396E-03
3 -153.7226909982 0.000001 0.733E-04
4 -153.7227122002 0.000001 0.713E-05
5 -153.7227155198 0.000000 0.170E-06
6 -153.7227157199 0.000000 0.405E-08
7 -153.7227157249 0.000000 0.597E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.865459 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.168983 s ] [ CPU TIME: 30049.972964 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.865459 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.169289 s ] [ CPU TIME: 30049.994623 s ] <<<<< ..
* Energy of state 1 -153.7227157249308
* S^2 of state 1 0.3590274663830660E-10
* Saved determinants 1017
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.262606 s ] [ CPU TIME: 30055.071675 s ] <<<<< ..
* Number of generators 1017
.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.262876 s ] [ CPU TIME: 30055.090858 s ] <<<<< ..
* Number of selectors 1017
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7227157249308
.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.269214 s ] [ CPU TIME: 30055.526519 s ] <<<<< ..
* Number of generators 1017
.. >>>>> [ RES MEM : 17.865623 GB ] [ VIRT MEM : 24.434685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.269527 s ] [ CPU TIME: 30055.548571 s ] <<<<< ..
* Number of selectors 1017
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1017
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6509976681321859E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2216249236 0.106 2.1270507351 0.1577385098 61.8918
400 -154.3068876238 0.220E-02 2.2397157520 0.2012452253 63.2126
407 -154.3069955097 0.217E-02 2.2393917539 0.2013487827 64.9446
420 -154.3071942595 0.222E-02 2.2398852750 0.2014986160 66.0966
434 -154.3077382953 0.218E-02 2.2408400813 0.2017942621 68.7375
461 -154.3080696681 0.205E-02 2.2409134471 0.2019964582 71.4486
489 -154.3085843736 0.197E-02 2.2415363848 0.2022720575 73.0016
498 -154.3086670731 0.193E-02 2.2411630328 0.2023623158 76.8927
518 -154.3084414961 0.188E-02 2.2413251964 0.2022007000 78.3442
523 -154.3084866101 0.186E-02 2.2411297124 0.2022491287 79.6274
537 -154.3079569575 0.186E-02 2.2411601106 0.2018761823 80.6966
569 -154.3082495948 0.175E-02 2.2400194407 0.2021793198 82.1656
578 -154.3077224095 0.176E-02 2.2399506255 0.2018002717 83.2186
588 -154.3078148926 0.173E-02 2.2396262539 0.2018932321 86.5176
608 -154.3079907322 0.167E-02 2.2390095210 0.2020699793 87.6496
616 -154.3080578709 0.165E-02 2.2387740412 0.2021374646 88.6939
631 -154.3085168965 0.165E-02 2.2391253343 0.2024461697 92.1116
653 -154.3085059660 0.160E-02 2.2385343255 0.2024815829 94.0277
684 -154.3086921207 0.153E-02 2.2384792056 0.2025995035 95.2237
687 -154.3085707448 0.153E-02 2.2392503591 0.2024616376 96.2358
695 -154.3088431228 0.153E-02 2.2400180015 0.2025853784 99.6446
722 -154.3090045728 0.147E-02 2.2393022237 0.2027604284 101.9256
728 -154.3090700442 0.146E-02 2.2401424512 0.2027189236 102.9906
761 -154.3092141409 0.145E-02 2.2415346955 0.2026879136 103.9971
768 -154.3092501095 0.144E-02 2.2413464145 0.2027296441 105.5464
770 -154.3092602662 0.144E-02 2.2412932486 0.2027414277 106.6705
784 -154.3094888985 0.144E-02 2.2415984212 0.2028835217 107.8256
790 -154.3095167835 0.143E-02 2.2414410477 0.2029168090 110.2636
825 -154.3095496847 0.138E-02 2.2405738143 0.2030108181 111.3896
830 -154.3095714361 0.137E-02 2.2404551623 0.2030364538 114.1057
852 -154.3094468902 0.134E-02 2.2404788444 0.2029460864 115.4818
860 -154.3097292334 0.135E-02 2.2408664058 0.2031233210 116.5250
877 -154.3097957444 0.133E-02 2.2404789370 0.2032036305 117.5284
882 -154.3098148185 0.132E-02 2.2403678182 0.2032266618 119.5386
907 -154.3098191896 0.128E-02 2.2400593719 0.2032502988 121.0442
914 -154.3098447788 0.127E-02 2.2399124654 0.2032810563 122.0726
926 -154.3097098288 0.127E-02 2.2394210344 0.2032270508 123.1140
933 -154.3097357175 0.126E-02 2.2392819087 0.2032573564 124.4174
939 -154.3097576005 0.125E-02 2.2391643092 0.2032829729 125.7346
968 -154.3098595443 0.122E-02 2.2386164628 0.2034023095 126.9519
988 -154.3098594740 0.119E-02 2.2384774129 0.2034074462 127.9720
1004 -154.3098239698 0.118E-02 2.2382317599 0.2033994138 129.1369
1006 -154.3107542307 0.00 2.2449107434 0.2034376405 129.2105
========== ================= =========== =============== =============== =================
n_d = 1017
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.760349 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.534399 s ] [ CPU TIME: 39126.319892 s ] <<<<< ..
* Number of generators 1017
.. >>>>> [ RES MEM : 17.760349 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.534708 s ] [ CPU TIME: 39126.338634 s ] <<<<< ..
* Number of selectors 1017
* 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 0.1474527902322880
Summary at N_det = 1017
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72271572
# PT2 -0.58803851 0.00000000
# rPT2 -0.48863230 0.00000000
#
# E+PT2 -154.31075423 0.00000000
# E+rPT2 -154.21134803 0.00000000
# ============ =============================
N_det = 1017
N_states = 1
N_sop = 285
* State 1
< S^2 > = 3.590274663830660E-011
E = -153.722715724931
Variance = 2.24491074336341
PT norm = 0.451040619561267
PT2 = -0.588038505814900
rPT2 = -0.488632303019384
E+PT2 = -154.310754230746 +/- 0.000000000000000E+000
E+rPT2 = -154.211348027950 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.846235471202
Vee = 148.900154194756
Vecp = 0.000000000000000E+000
T = 153.355019390777
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5040 -154.34864802
-0.5164 -154.34909275
-0.5254 -154.35401617
-0.5322 -154.35753492
-0.5365 -154.37008156
-0.5383 -154.38300086
-0.5409 -154.39008780
=========== ===================
* Number of unique alpha determinants 670
* Number of unique beta determinants 670
.. >>>>> [ RES MEM : 17.760666 GB ] [ VIRT MEM : 24.326378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.630649 s ] [ CPU TIME: 39132.555701 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2036
* Number of threads for diagonalization 72
* Memory(Gb) 0.5883868783712387E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7227417592 0.000020 0.152E-01
2 -153.7493274645 0.000005 0.557E-03
3 -153.7495405050 0.000001 0.103E-03
4 -153.7495833434 0.000001 0.518E-05
5 -153.7495876821 0.000000 0.853E-07
6 -153.7495877993 0.000000 0.226E-08
7 -153.7495878019 0.000000 0.690E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.760044 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.794408 s ] [ CPU TIME: 39143.664357 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.760044 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.794891 s ] [ CPU TIME: 39143.697690 s ] <<<<< ..
* Energy of state 1 -153.7495878018736
* S^2 of state 1 0.4267437125354944E-10
* Saved determinants 2036
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.939122 s ] [ CPU TIME: 39150.809943 s ] <<<<< ..
* Number of generators 2035
.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.939404 s ] [ CPU TIME: 39150.829710 s ] <<<<< ..
* Number of selectors 2035
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7495878018736
.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.953087 s ] [ CPU TIME: 39151.753854 s ] <<<<< ..
* Number of generators 2035
.. >>>>> [ RES MEM : 17.760250 GB ] [ VIRT MEM : 24.328354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 642.953376 s ] [ CPU TIME: 39151.774044 s ] <<<<< ..
* Number of selectors 2035
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 2035
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8934769947081804E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3010709694 0.467E-03 2.1815804227 0.1820005084 112.7493
24 -154.3014018639 0.842E-04 2.1820763150 0.1821184724 115.5020
27 -154.3014020647 0.763E-04 2.1819604294 0.1821264391 118.6958
========== ================= =========== =============== =============== =================
n_d = 2036
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.739960 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 765.554589 s ] [ CPU TIME: 47512.591901 s ] <<<<< ..
* Number of generators 2035
.. >>>>> [ RES MEM : 17.739960 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 765.554893 s ] [ CPU TIME: 47512.610823 s ] <<<<< ..
* Number of selectors 2035
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1926440745494004
Summary at N_det = 2036
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74958780
# PT2 -0.55181931 0.00008142
# rPT2 -0.46680042 0.00006887
#
# E+PT2 -154.30140711 0.00008142
# E+rPT2 -154.21638823 0.00006887
# ============ =============================
N_det = 2036
N_states = 1
N_sop = 537
* State 1
< S^2 > = 4.267437125354944E-011
E = -153.749587801874
Variance = 2.18191432551686
PT norm = 0.426768223976740
PT2 = -0.551819306720526
rPT2 = -0.466800424070278
E+PT2 = -154.301407108594 +/- 8.141650202835315E-005
E+rPT2 = -154.216388225944 +/- 6.887264945298843E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.816466210840
Vee = 148.835163872392
Vecp = 0.000000000000000E+000
T = 153.363368375838
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4886 -154.32415571
-0.5040 -154.33331622
-0.5164 -154.33786124
-0.5254 -154.34272909
-0.5322 -154.34646996
-0.5365 -154.35500989
-0.5383 -154.36395497
=========== ===================
* Number of unique alpha determinants 1171
* Number of unique beta determinants 1171
.. >>>>> [ RES MEM : 17.740578 GB ] [ VIRT MEM : 24.301235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 765.646099 s ] [ CPU TIME: 47518.407038 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 4073
* Number of threads for diagonalization 72
* Memory(Gb) 0.1087164878845215E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7496039720 0.000012 0.167E-01
2 -153.7819904622 0.000005 0.576E-03
3 -153.7822346254 0.000001 0.821E-04
4 -153.7822751987 0.000001 0.305E-05
5 -153.7822785505 0.000000 0.845E-07
6 -153.7822786600 0.000000 0.303E-08
7 -153.7822786637 0.000000 0.945E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.739487 GB ] [ VIRT MEM : 24.299088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 765.750724 s ] [ CPU TIME: 47525.673476 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.738529 GB ] [ VIRT MEM : 24.297260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 765.751216 s ] [ CPU TIME: 47525.709840 s ] <<<<< ..
* Energy of state 1 -153.7822786636960
* S^2 of state 1 0.3636044850999654E-10
* Saved determinants 4073
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.740501 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 766.117614 s ] [ CPU TIME: 47545.474779 s ] <<<<< ..
* Number of generators 4069
.. >>>>> [ RES MEM : 17.740501 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 766.117890 s ] [ CPU TIME: 47545.494585 s ] <<<<< ..
* Number of selectors 4069
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7822786636960
.. >>>>> [ RES MEM : 17.741001 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 766.130813 s ] [ CPU TIME: 47546.394029 s ] <<<<< ..
* Number of generators 4069
.. >>>>> [ RES MEM : 17.741001 GB ] [ VIRT MEM : 24.301170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 766.131095 s ] [ CPU TIME: 47546.414187 s ] <<<<< ..
* Number of selectors 4069
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 4069
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1378173292800784
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2925631604 0.377E-03 2.1025051512 0.1597815671 218.7352
39 -154.2929011771 0.524E-04 2.1049405332 0.1598212625 223.0241
41 -154.2929050602 0.529E-04 2.1048848543 0.1598252946 225.3017
========== ================= =========== =============== =============== =================
n_d = 4073
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.837475 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.380471 s ] [ CPU TIME: 63534.085778 s ] <<<<< ..
* Number of generators 4069
.. >>>>> [ RES MEM : 17.837475 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.380777 s ] [ CPU TIME: 63534.105984 s ] <<<<< ..
* Number of selectors 4069
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2465612162659949
Summary at N_det = 4073
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78227866
# PT2 -0.51062640 0.00005288
# rPT2 -0.44026148 0.00004560
#
# E+PT2 -154.29290506 0.00005288
# E+rPT2 -154.22254014 0.00004560
# ============ =============================
N_det = 4073
N_states = 1
N_sop = 1007
* State 1
< S^2 > = 3.636044850999654E-011
E = -153.782278663696
Variance = 2.10488485433959
PT norm = 0.399781558664224
PT2 = -0.510626396551207
rPT2 = -0.440261476368457
E+PT2 = -154.292905060247 +/- 5.288367532683811E-005
E+rPT2 = -154.222540140064 +/- 4.559624244346918E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.826785955841
Vee = 148.788581758822
Vecp = 0.000000000000000E+000
T = 153.387579372586
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4668 -154.32459584
-0.4886 -154.32441174
-0.5040 -154.32878458
-0.5164 -154.33214857
-0.5254 -154.33580138
-0.5322 -154.33886015
-0.5365 -154.34476285
=========== ===================
* Number of unique alpha determinants 2042
* Number of unique beta determinants 2042
.. >>>>> [ RES MEM : 17.838955 GB ] [ VIRT MEM : 24.393284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.505810 s ] [ CPU TIME: 63542.285001 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 8152
* Number of threads for diagonalization 72
* Memory(Gb) 0.2025602385401726E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7823025827 0.000016 0.186E-01
2 -153.8242242121 0.000004 0.713E-03
3 -153.8245583030 0.000001 0.914E-04
4 -153.8246131946 0.000001 0.306E-05
5 -153.8246169323 0.000000 0.905E-07
6 -153.8246170643 0.000000 0.328E-08
7 -153.8246170689 0.000000 0.161E-09
8 -153.8246170691 0.000000 0.643E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.849079 GB ] [ VIRT MEM : 24.400585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.775944 s ] [ CPU TIME: 63561.395860 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.847046 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.776580 s ] [ CPU TIME: 63561.441879 s ] <<<<< ..
* Energy of state 1 -153.8246170690770
* S^2 of state 1 0.5471732595380925E-11
* Saved determinants 8152
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.848972 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 996.190860 s ] [ CPU TIME: 63578.448052 s ] <<<<< ..
* Number of generators 8142
.. >>>>> [ RES MEM : 17.848972 GB ] [ VIRT MEM : 24.396935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 996.191163 s ] [ CPU TIME: 63578.470781 s ] <<<<< ..
* Number of selectors 8142
* Number of comb teeth 78
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8246170690770
.. >>>>> [ RES MEM : 17.847420 GB ] [ VIRT MEM : 24.395660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 996.203493 s ] [ CPU TIME: 63579.353905 s ] <<<<< ..
* Number of generators 8142
.. >>>>> [ RES MEM : 17.847420 GB ] [ VIRT MEM : 24.395660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 996.203812 s ] [ CPU TIME: 63579.376967 s ] <<<<< ..
* Number of selectors 8142
* Number of comb teeth 78
* pt2_n_tasks_max 1
* Number of tasks 8142
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2348750842362642
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2855013826 0.521E-03 1.9959925788 0.1359047024 430.8259
65 -154.2851393647 0.463E-04 1.9936109434 0.1358560811 439.0015
68 -154.2851406376 0.442E-04 1.9936044105 0.1358572734 440.3964
69 -154.2851440518 0.437E-04 1.9936063926 0.1358583637 448.5296
========== ================= =========== =============== =============== =================
n_d = 8152
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.046631 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.791925 s ] [ CPU TIME: 95718.503235 s ] <<<<< ..
* Number of generators 8142
.. >>>>> [ RES MEM : 18.046631 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.792228 s ] [ CPU TIME: 95718.525897 s ] <<<<< ..
* Number of selectors 8142
* Number of comb teeth 78
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3149641195836729
Summary at N_det = 8152
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.82461707
# PT2 -0.46052306 0.00004699
# rPT2 -0.40544177 0.00004137
#
# E+PT2 -154.28514013 0.00004699
# E+rPT2 -154.23005884 0.00004137
# ============ =============================
N_det = 8152
N_states = 1
N_sop = 1931
* State 1
< S^2 > = 5.471732595380925E-012
E = -153.824617069077
Variance = 1.99364667745384
PT norm = 0.368585127746002
PT2 = -0.460523058707699
rPT2 = -0.405441768684470
E+PT2 = -154.285140127785 +/- 4.699219518330919E-005
E+rPT2 = -154.230058837761 +/- 4.137164984300970E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.831329851062
Vee = 148.720085922597
Vecp = 0.000000000000000E+000
T = 153.418280698651
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4403 -154.31760679
-0.4668 -154.32031787
-0.4886 -154.32147511
-0.5040 -154.32437313
-0.5164 -154.32695352
-0.5254 -154.32972445
-0.5322 -154.33215923
=========== ===================
* Number of unique alpha determinants 3623
* Number of unique beta determinants 3623
.. >>>>> [ RES MEM : 18.048893 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.979998 s ] [ CPU TIME: 95731.869603 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 16307
* Number of threads for diagonalization 72
* Memory(Gb) 0.3828607499599457E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8246298988 0.000008 0.205E-01
2 -153.8750019542 0.000003 0.878E-03
3 -153.8754166494 0.000001 0.814E-04
4 -153.8754822476 0.000000 0.225E-05
5 -153.8754854365 0.000000 0.710E-07
6 -153.8754855487 0.000000 0.241E-08
7 -153.8754855524 0.000000 0.824E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.065750 GB ] [ VIRT MEM : 24.583191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1445.664783 s ] [ CPU TIME: 95781.047357 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.059956 GB ] [ VIRT MEM : 24.572243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1445.665941 s ] [ CPU TIME: 95781.131293 s ] <<<<< ..
* Energy of state 1 -153.8754855524147
* S^2 of state 1 0.8865600302686606E-11
* Saved determinants 16307
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.053810 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1446.296208 s ] [ CPU TIME: 95805.815870 s ] <<<<< ..
* Number of generators 16292
.. >>>>> [ RES MEM : 18.053810 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1446.296534 s ] [ CPU TIME: 95805.839966 s ] <<<<< ..
* Number of selectors 16292
* Number of comb teeth 93
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8754855524147
.. >>>>> [ RES MEM : 18.054714 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1446.309324 s ] [ CPU TIME: 95806.744362 s ] <<<<< ..
* Number of generators 16292
.. >>>>> [ RES MEM : 18.054714 GB ] [ VIRT MEM : 24.564945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1446.309636 s ] [ CPU TIME: 95806.767230 s ] <<<<< ..
* Number of selectors 16292
* Number of comb teeth 93
* pt2_n_tasks_max 2
* Number of tasks 16661
* Number of fragmented tasks 369
* Number of threads for PT2 72
* Memory (Gb) 0.4289557890594006
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2779869415 0.837E-03 1.8431146986 0.1108206067 442.9356
29 -154.2791581364 0.203E-03 1.8494117949 0.1110571515 466.8305
32 -154.2791943411 0.196E-03 1.8495971060 0.1110629983 492.8434
34 -154.2792208385 0.181E-03 1.8500388838 0.1110573132 516.0208
========== ================= =========== =============== =============== =================
n_d = 16307
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.227650 GB ] [ VIRT MEM : 24.689877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1962.544146 s ] [ CPU TIME: 132831.946777 s ] <<<<< ..
* Number of generators 16292
.. >>>>> [ RES MEM : 18.227650 GB ] [ VIRT MEM : 24.689877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1962.544525 s ] [ CPU TIME: 132831.974524 s ] <<<<< ..
* Number of selectors 16292
* Number of comb teeth 93
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3950340754281383
Summary at N_det = 16307
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.87548555
# PT2 -0.40373529 0.00018100
# rPT2 -0.36337935 0.00016291
#
# E+PT2 -154.27922084 0.00018100
# E+rPT2 -154.23886490 0.00016291
# ============ =============================
N_det = 16307
N_states = 1
N_sop = 3773
* State 1
< S^2 > = 8.865600302686606E-012
E = -153.875485552415
Variance = 1.85003888381648
PT norm = 0.333252626690666
PT2 = -0.403735286104124
rPT2 = -0.363379351639999
E+PT2 = -154.279220838519 +/- 1.810042897368837E-004
E+rPT2 = -154.238864904055 +/- 1.629117486443436E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.844679848856
Vee = 148.639082514786
Vecp = 0.000000000000000E+000
T = 153.461765620918
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4054 -154.31494096
-0.4403 -154.31602369
-0.4668 -154.31776502
-0.4886 -154.31892307
-0.5040 -154.32095996
-0.5164 -154.32289919
-0.5254 -154.32497406
=========== ===================
* Number of unique alpha determinants 6500
* Number of unique beta determinants 6500
.. >>>>> [ RES MEM : 18.233124 GB ] [ VIRT MEM : 24.690857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1962.969939 s ] [ CPU TIME: 132862.320467 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 32619
* Number of threads for diagonalization 72
* Memory(Gb) 0.7304823771119118E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8754912835 0.000003 0.211E-01
2 -153.9331002351 0.000003 0.917E-03
3 -153.9335830281 0.000001 0.736E-04
4 -153.9336527632 0.000000 0.264E-05
5 -153.9336562511 0.000000 0.888E-07
6 -153.9336564000 0.000000 0.303E-08
7 -153.9336564048 0.000000 0.776E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.264645 GB ] [ VIRT MEM : 24.731380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1965.430665 s ] [ CPU TIME: 133039.045107 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.252110 GB ] [ VIRT MEM : 24.708450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1965.432787 s ] [ CPU TIME: 133039.198151 s ] <<<<< ..
* Energy of state 1 -153.9336564048083
* S^2 of state 1 0.5187640457090197E-11
* Saved determinants 32619
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.241383 GB ] [ VIRT MEM : 24.693798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1966.491054 s ] [ CPU TIME: 133076.075634 s ] <<<<< ..
* Number of generators 32591
.. >>>>> [ RES MEM : 18.241383 GB ] [ VIRT MEM : 24.693798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1966.491415 s ] [ CPU TIME: 133076.102158 s ] <<<<< ..
* Number of selectors 32591
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.9336564048083
.. >>>>> [ RES MEM : 18.246899 GB ] [ VIRT MEM : 24.700592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1966.514283 s ] [ CPU TIME: 133077.720207 s ] <<<<< ..
* Number of generators 32591
.. >>>>> [ RES MEM : 18.246899 GB ] [ VIRT MEM : 24.700592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1966.514632 s ] [ CPU TIME: 133077.745725 s ] <<<<< ..
* Number of selectors 32591
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 41832
* Number of fragmented tasks 8083
* Number of threads for PT2 72
* Memory (Gb) 0.8171640208736062
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2771681296 0.536E-03 1.6822650625 0.0870837353 475.2616
19 -154.2765507026 0.257E-03 1.6776639940 0.0870108409 492.2415
20 -154.2765122789 0.247E-03 1.6774408464 0.0870011396 507.2879
21 -154.2765118673 0.235E-03 1.6772849418 0.0870101464 521.3287
========== ================= =========== =============== =============== =================
n_d = 32619
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.007328 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2488.064811 s ] [ CPU TIME: 170494.992072 s ] <<<<< ..
* Number of generators 32591
.. >>>>> [ RES MEM : 19.007328 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2488.065171 s ] [ CPU TIME: 170495.018356 s ] <<<<< ..
* Number of selectors 32591
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4836632120685790
Summary at N_det = 32619
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.93365640
# PT2 -0.34285546 0.00023460
# rPT2 -0.31541146 0.00021583
#
# E+PT2 -154.27651187 0.00023460
# E+rPT2 -154.24906787 0.00021583
# ============ =============================
N_det = 32619
N_states = 1
N_sop = 7197
* State 1
< S^2 > = 5.187640457090197E-012
E = -153.933656404808
Variance = 1.67728494176487
PT norm = 0.294974823410153
PT2 = -0.342855462532418
rPT2 = -0.315411464790312
E+PT2 = -154.276511867341 +/- 2.346049373353531E-004
E+rPT2 = -154.249067869599 +/- 2.158258946362465E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.901737117036
Vee = 148.578500619139
Vecp = 0.000000000000000E+000
T = 153.521233932352
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3634 -154.31615718
-0.4054 -154.31565211
-0.4403 -154.31597653
-0.4668 -154.31693035
-0.4886 -154.31773358
-0.5040 -154.31910394
-0.5164 -154.32048459
=========== ===================
* Number of unique alpha determinants 11779
* Number of unique beta determinants 11779
.. >>>>> [ RES MEM : 19.018097 GB ] [ VIRT MEM : 25.368805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2489.527097 s ] [ CPU TIME: 170599.757916 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 65240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1404009312391281
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9336570964 0.000000 0.206E-01
2 -153.9982667887 0.000002 0.949E-03
3 -153.9988135087 0.000000 0.664E-04
4 -153.9988892061 0.000000 0.192E-05
5 -153.9988925282 0.000000 0.884E-07
6 -153.9988926768 0.000000 0.350E-08
7 -153.9988926826 0.000000 0.974E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.075180 GB ] [ VIRT MEM : 25.446926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2498.823434 s ] [ CPU TIME: 171267.410760 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.051952 GB ] [ VIRT MEM : 25.402973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2498.826967 s ] [ CPU TIME: 171267.665202 s ] <<<<< ..
* Energy of state 1 -153.9988926826342
* S^2 of state 1 0.8442025807912718E-11
* Saved determinants 65240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.021088 GB ] [ VIRT MEM : 25.367825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2500.430473 s ] [ CPU TIME: 171318.118389 s ] <<<<< ..
* Number of generators 65179
.. >>>>> [ RES MEM : 19.021088 GB ] [ VIRT MEM : 25.367825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2500.430894 s ] [ CPU TIME: 171318.149279 s ] <<<<< ..
* Number of selectors 65179
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -153.9988926826342
.. >>>>> [ RES MEM : 19.040962 GB ] [ VIRT MEM : 25.387363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2500.469654 s ] [ CPU TIME: 171320.931686 s ] <<<<< ..
* Number of generators 65179
.. >>>>> [ RES MEM : 19.040962 GB ] [ VIRT MEM : 25.387363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2500.470095 s ] [ CPU TIME: 171320.964027 s ] <<<<< ..
* Number of selectors 65179
* Number of comb teeth 100
* pt2_n_tasks_max 7
* Number of tasks 83912
* Number of fragmented tasks 14378
* Number of threads for PT2 72
* Memory (Gb) 1.593471718318760
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2756613083 0.185E-02 1.4559955627 0.0644911751 653.6972
17 -154.2764803085 0.401E-03 1.4618706188 0.0645741512 743.7633
20 -154.2763790772 0.348E-03 1.4615911543 0.0645443213 794.1248
========== ================= =========== =============== =============== =================
n_d = 65240
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.674381 GB ] [ VIRT MEM : 25.817066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3312.660205 s ] [ CPU TIME: 229595.044377 s ] <<<<< ..
* Number of generators 65179
.. >>>>> [ RES MEM : 19.674381 GB ] [ VIRT MEM : 25.817066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3312.660637 s ] [ CPU TIME: 229595.076007 s ] <<<<< ..
* Number of selectors 65179
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5804841597533037
Summary at N_det = 65240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.99889268
# PT2 -0.27748661 0.00027788
# rPT2 -0.26066964 0.00026104
#
# E+PT2 -154.27637929 0.00027788
# E+rPT2 -154.25956232 0.00026104
# ============ =============================
N_det = 65240
N_states = 1
N_sop = 13947
* State 1
< S^2 > = 8.442025807912718E-012
E = -153.998892682634
Variance = 1.46226862821497
PT norm = 0.253997019194162
PT2 = -0.277486607263261
rPT2 = -0.260669639516721
E+PT2 = -154.276379289897 +/- 2.778804627326737E-004
E+rPT2 = -154.259562322151 +/- 2.610396255288242E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.015022355737
Vee = 148.544239004208
Vecp = 0.000000000000000E+000
T = 153.603544508157
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3154 -154.30953481
-0.3634 -154.31219791
-0.4054 -154.31312234
-0.4403 -154.31385478
-0.4668 -154.31475127
-0.4886 -154.31551420
-0.5040 -154.31658520
=========== ===================
* Number of unique beta determinants 21955
* Number of unique alpha determinants 21955
.. >>>>> [ RES MEM : 19.662212 GB ] [ VIRT MEM : 25.797573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3318.614236 s ] [ CPU TIME: 230022.162099 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 130481
* Number of threads for diagonalization 72
* Memory(Gb) 0.2733617424964905
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9988941368 0.000001 0.186E-01
2 -154.0648649575 0.000002 0.891E-03
3 -154.0654264445 0.000000 0.560E-04
4 -154.0655006333 0.000000 0.151E-05
5 -154.0655036459 0.000000 0.834E-07
6 -154.0655037923 0.000000 0.467E-08
7 -154.0655038002 0.000000 0.146E-09
8 -154.0655038005 0.000000 0.584E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.782673 GB ] [ VIRT MEM : 25.985241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3365.075447 s ] [ CPU TIME: 233352.421741 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.730236 GB ] [ VIRT MEM : 25.897343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3365.083404 s ] [ CPU TIME: 233352.994195 s ] <<<<< ..
* Energy of state 1 -154.0655038005387
* S^2 of state 1 0.4906749284763833E-12
* Saved determinants 130481
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.676414 GB ] [ VIRT MEM : 25.838745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3368.077603 s ] [ CPU TIME: 233427.946692 s ] <<<<< ..
* Number of generators 130332
.. >>>>> [ RES MEM : 19.676414 GB ] [ VIRT MEM : 25.838745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3368.078789 s ] [ CPU TIME: 233428.031265 s ] <<<<< ..
* Number of selectors 130332
* Number of comb teeth 100
* pt2_n_tasks_max 14
* PT2 Energy denominator -154.0655038005387
.. >>>>> [ RES MEM : 19.691589 GB ] [ VIRT MEM : 25.851650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3368.206319 s ] [ CPU TIME: 233437.062847 s ] <<<<< ..
* Number of generators 130332
.. >>>>> [ RES MEM : 19.691589 GB ] [ VIRT MEM : 25.851650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3368.206918 s ] [ CPU TIME: 233437.105862 s ] <<<<< ..
* Number of selectors 130332
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 193131
* Number of fragmented tasks 24497
* Number of threads for PT2 72
* Memory (Gb) 3.146099499017000
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2774085303 0.502E-03 1.2089895253 0.0449515385 658.6218
8 -154.2794025896 0.864E-03 1.2205266726 0.0452728137 674.2845
9 -154.2794867412 0.764E-03 1.2196356035 0.0453348871 718.7155
11 -154.2793837407 0.565E-03 1.2190189501 0.0453159706 835.6585
12 -154.2793079220 0.520E-03 1.2177258528 0.0453293589 843.4948
13 -154.2792890803 0.478E-03 1.2171220576 0.0453371658 1079.6354
19 -154.2794940186 0.444E-03 1.2173661596 0.0454033112 1099.9285
20 -154.2795939794 0.433E-03 1.2182210231 0.0454196602 1156.8175
22 -154.2798228499 0.460E-03 1.2190764537 0.0454640523 1205.9557
24 -154.2798352909 0.421E-03 1.2191515714 0.0454629112 1381.3145
27 -154.2799439188 0.415E-03 1.2199363872 0.0454750350 1386.3198
28 -154.2799754177 0.401E-03 1.2204297539 0.0454720957 1415.1407
29 -154.2800012517 0.388E-03 1.2206877178 0.0454689439 1507.7575
31 -154.2801291945 0.391E-03 1.2214944666 0.0454913881 1580.5695
========== ================= =========== =============== =============== =================
n_d = 130481
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.754776 GB ] [ VIRT MEM : 27.540550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4949.510824 s ] [ CPU TIME: 346885.447268 s ] <<<<< ..
* Number of generators 130332
.. >>>>> [ RES MEM : 21.754776 GB ] [ VIRT MEM : 27.540550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4949.511415 s ] [ CPU TIME: 346885.490049 s ] <<<<< ..
* Number of selectors 130332
* Number of comb teeth 100
* pt2_n_tasks_max 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6754804900048037
Summary at N_det = 130481
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.06550380
# PT2 -0.21462539 0.00039075
# rPT2 -0.20528662 0.00037375
#
# E+PT2 -154.28012919 0.00039075
# E+rPT2 -154.27079042 0.00037375
# ============ =============================
N_det = 130481
N_states = 1
N_sop = 27077
* State 1
< S^2 > = 4.906749284763833E-013
E = -154.065503800539
Variance = 1.22149446663999
PT norm = 0.213287102585702
PT2 = -0.214625394007816
rPT2 = -0.205286620669181
E+PT2 = -154.280129194547 +/- 3.907531362237040E-004
E+rPT2 = -154.270790421208 +/- 3.737506981505038E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.143828502218
Vee = 148.518262996831
Vecp = 0.000000000000000E+000
T = 153.691715544110
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2607 -154.31240929
-0.3154 -154.31118559
-0.3634 -154.31203329
-0.4054 -154.31258147
-0.4403 -154.31310536
-0.4668 -154.31375405
-0.4886 -154.31434023
=========== ===================
* Number of unique beta determinants 42070
* Number of unique alpha determinants 42070
.. >>>>> [ RES MEM : 21.687489 GB ] [ VIRT MEM : 27.469807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4973.114735 s ] [ CPU TIME: 348552.486640 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 260963
* Number of threads for diagonalization 72
* Memory(Gb) 0.5382018201053143
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0655048401 0.000000 0.150E-01
2 -154.1264137362 0.000001 0.694E-03
3 -154.1269034182 0.000000 0.452E-04
4 -154.1269688352 0.000000 0.115E-05
5 -154.1269712562 0.000000 0.855E-07
6 -154.1269713917 0.000000 0.456E-08
7 -154.1269713998 0.000000 0.156E-09
8 -154.1269714002 0.000000 0.595E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.789894 GB ] [ VIRT MEM : 27.674026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5157.223601 s ] [ CPU TIME: 361523.785386 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.685120 GB ] [ VIRT MEM : 27.498726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5157.239009 s ] [ CPU TIME: 361524.892834 s ] <<<<< ..
* Energy of state 1 -154.1269714001847
* S^2 of state 1 0.1671028167240016E-12
* Saved determinants 260963
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.525131 GB ] [ VIRT MEM : 27.337257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5162.945497 s ] [ CPU TIME: 361638.400883 s ] <<<<< ..
* Number of generators 260646
.. >>>>> [ RES MEM : 21.525131 GB ] [ VIRT MEM : 27.337257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5162.946406 s ] [ CPU TIME: 361638.465865 s ] <<<<< ..
* Number of selectors 260646
* Number of comb teeth 100
* pt2_n_tasks_max 27
* PT2 Energy denominator -154.1269714001847
.. >>>>> [ RES MEM : 21.639572 GB ] [ VIRT MEM : 27.450512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5163.276961 s ] [ CPU TIME: 361661.876968 s ] <<<<< ..
* Number of generators 260646
.. >>>>> [ RES MEM : 21.639572 GB ] [ VIRT MEM : 27.450512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5163.278661 s ] [ CPU TIME: 361661.998026 s ] <<<<< ..
* Number of selectors 260646
* Number of comb teeth 100
* pt2_n_tasks_max 27
* Number of tasks 453208
* Number of fragmented tasks 38719
* Number of threads for PT2 72
* Memory (Gb) 6.251318501010537
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2860681312 0.149E-02 0.9806798471 0.0305895187 734.3751
4 -154.2852579262 0.134E-02 0.9746211519 0.0304922202 818.4221
5 -154.2839015172 0.137E-02 0.9657912230 0.0302385433 853.5961
6 -154.2838116627 0.111E-02 0.9655451834 0.0302375916 1137.9292
9 -154.2838466120 0.990E-03 0.9674043861 0.0301953381 1861.7893
22 -154.2844321583 0.539E-03 0.9689629015 0.0304008368 2157.9711
27 -154.2846899146 0.503E-03 0.9702038682 0.0304490691 2219.2510
28 -154.2848042666 0.498E-03 0.9713998984 0.0304584347 2277.7423
29 -154.2848614933 0.444E-03 0.9712174212 0.0304889088 2368.7710
31 -154.2848730992 0.425E-03 0.9712997227 0.0304898573 2518.4970
33 -154.2849704179 0.413E-03 0.9721365580 0.0305004916 3308.3589
43 -154.2847077872 0.361E-03 0.9715657558 0.0304366938 3338.8041
47 -154.2847646719 0.341E-03 0.9720820406 0.0304425662 3392.2750
49 -154.2846731959 0.340E-03 0.9711569519 0.0304325660 3414.5130
50 -154.2846844463 0.336E-03 0.9709785772 0.0304437337 3519.3841
51 -154.2846866976 0.329E-03 0.9708377977 0.0304478812 3577.7820
52 -154.2846867917 0.323E-03 0.9708457089 0.0304443978 3778.4513
58 -154.2846890705 0.303E-03 0.9711066997 0.0304374282 3870.8523
59 -154.2846958481 0.298E-03 0.9711105334 0.0304365677 3872.5692
61 -154.2847603880 0.298E-03 0.9715750453 0.0304454065 3964.1632
63 -154.2848536742 0.296E-03 0.9723535892 0.0304596468 4001.9278
67 -154.2848374029 0.298E-03 0.9720375570 0.0304600290 4034.6486
========== ================= =========== =============== =============== =================
n_d = 260963
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.079483 GB ] [ VIRT MEM : 31.115448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9199.486765 s ] [ CPU TIME: 651237.060493 s ] <<<<< ..
* Number of generators 260646
.. >>>>> [ RES MEM : 26.079483 GB ] [ VIRT MEM : 31.115448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9199.487642 s ] [ CPU TIME: 651237.125105 s ] <<<<< ..
* Number of selectors 260646
* Number of comb teeth 100
* pt2_n_tasks_max 27
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7613591269655338
Summary at N_det = 260963
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12697140
# PT2 -0.15786600 0.00029841
# rPT2 -0.15319954 0.00028959
#
# E+PT2 -154.28483740 0.00029841
# E+rPT2 -154.28017094 0.00028959
# ============ =============================
N_det = 260963
N_states = 1
N_sop = 52746
* State 1
< S^2 > = 1.671028167240016E-013
E = -154.126971400185
Variance = 0.972037557024833
PT norm = 0.174528017950774
PT2 = -0.157866002713515
rPT2 = -0.153199540266575
E+PT2 = -154.284837402898 +/- 2.984135679376681E-004
E+rPT2 = -154.280170940451 +/- 2.895925698474996E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.297563243696
Vee = 148.516655062834
Vecp = 0.000000000000000E+000
T = 153.785590619940
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2053 -154.30776111
-0.2607 -154.30977515
-0.3154 -154.30997164
-0.3634 -154.31073173
-0.4054 -154.31129071
-0.4403 -154.31179616
-0.4668 -154.31235490
=========== ===================
* Number of unique beta determinants 82714
* Number of unique alpha determinants 82714
.. >>>>> [ RES MEM : 25.959675 GB ] [ VIRT MEM : 30.995277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9288.074342 s ] [ CPU TIME: 657318.474732 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 521928
* Number of threads for diagonalization 72
* Memory(Gb) 1.069772582501173
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1269715010 0.000000 0.984E-02
2 -154.1722623081 0.000001 0.346E-03
3 -154.1725747635 0.000000 0.340E-04
4 -154.1726162991 0.000000 0.920E-06
5 -154.1726179803 0.000000 0.583E-07
6 -154.1726180833 0.000000 0.222E-08
7 -154.1726180882 0.000000 0.830E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.437054 GB ] [ VIRT MEM : 31.636433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9910.212886 s ] [ CPU TIME: 699952.143282 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.017181 GB ] [ VIRT MEM : 31.052925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9910.269695 s ] [ CPU TIME: 699956.109500 s ] <<<<< ..
* Energy of state 1 -154.1726180882185
* S^2 of state 1 0.1995579528075916E-11
* Saved determinants 521928
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.944454 GB ] [ VIRT MEM : 30.979153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9921.614420 s ] [ CPU TIME: 700151.566291 s ] <<<<< ..
* Number of generators 521226
.. >>>>> [ RES MEM : 25.944454 GB ] [ VIRT MEM : 30.979153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9921.615890 s ] [ CPU TIME: 700151.672260 s ] <<<<< ..
* Number of selectors 521226
* Number of comb teeth 100
* pt2_n_tasks_max 53
* PT2 Energy denominator -154.1726180882185
.. >>>>> [ RES MEM : 26.171352 GB ] [ VIRT MEM : 31.205620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9921.995913 s ] [ CPU TIME: 700178.966028 s ] <<<<< ..
* Number of generators 521226
.. >>>>> [ RES MEM : 26.171352 GB ] [ VIRT MEM : 31.205620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9921.997348 s ] [ CPU TIME: 700179.069822 s ] <<<<< ..
* Number of selectors 521226
* Number of comb teeth 100
* pt2_n_tasks_max 53
* Number of tasks 940198
* Number of fragmented tasks 53652
* Number of threads for PT2 72
* Memory (Gb) 12.46177897237241
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2891064061 0.643E-03 0.7720984828 0.0205955293 1240.0605
4 -154.2895246702 0.629E-03 0.7728196073 0.0206896125 1721.8164
6 -154.2891104292 0.745E-03 0.7670736848 0.0206859040 2697.2072
14 -154.2882040083 0.776E-03 0.7567810680 0.0206294265 2904.2023
19 -154.2882619303 0.719E-03 0.7557098994 0.0206853218 3001.3054
20 -154.2883283609 0.685E-03 0.7567891345 0.0206804132 3450.1818
24 -154.2880921109 0.652E-03 0.7556220237 0.0206436493 3664.7979
26 -154.2880245961 0.605E-03 0.7556113181 0.0206140451 3719.4513
27 -154.2879955191 0.583E-03 0.7549385576 0.0206215719 3964.6663
29 -154.2881835605 0.569E-03 0.7555780924 0.0206664588 4240.9403
30 -154.2881830541 0.550E-03 0.7552365212 0.0206794427 4934.2633
40 -154.2886611924 0.437E-03 0.7580742194 0.0207683310 4995.3913
41 -154.2886669410 0.427E-03 0.7581785093 0.0207670350 5227.5646
42 -154.2887333605 0.422E-03 0.7588639117 0.0207717497 5511.1803
43 -154.2887046298 0.413E-03 0.7586734567 0.0207654712 5663.7053
48 -154.2885734379 0.399E-03 0.7581238645 0.0207350332 5809.4364
49 -154.2886542609 0.399E-03 0.7590249197 0.0207414482 6191.7843
50 -154.2887969881 0.416E-03 0.7601334809 0.0207605478 6692.4982
58 -154.2889193046 0.382E-03 0.7609388718 0.0207904808 7331.4483
62 -154.2889546308 0.359E-03 0.7612258830 0.0207943495 7402.6849
71 -154.2890921239 0.318E-03 0.7622856221 0.0208169238 7529.7957
73 -154.2891517169 0.313E-03 0.7629761710 0.0208230943 7578.2109
76 -154.2891701571 0.306E-03 0.7634481845 0.0208182380 7675.7562
77 -154.2891684205 0.302E-03 0.7633346646 0.0208200622 7808.2913
78 -154.2891777276 0.298E-03 0.7635790201 0.0208178687 7884.0164
80 -154.2891693398 0.291E-03 0.7636421707 0.0208142438 8071.7134
84 -154.2891952647 0.259E-03 0.7637717945 0.0208172280 8169.4363
85 -154.2891983481 0.256E-03 0.7637748481 0.0208167889 8562.3863
92 -154.2891559337 0.241E-03 0.7633663605 0.0208122283 8652.9734
95 -154.2891864814 0.235E-03 0.7635648182 0.0208182660 8666.0234
96 -154.2892380655 0.238E-03 0.7640137759 0.0208245700 9080.1773
97 -154.2892506860 0.236E-03 0.7641358320 0.0208261911 9153.5769
100 -154.2892446801 0.235E-03 0.7642482760 0.0208227150 9311.4853
103 -154.2891742868 0.228E-03 0.7638493210 0.0208097485 9845.1583
104 -154.2891827833 0.226E-03 0.7637840269 0.0208130191 9848.6003
106 -154.2892125521 0.224E-03 0.7640208095 0.0208177613 9996.0872
113 -154.2892610605 0.220E-03 0.7645988330 0.0208197328 10714.0141
========== ================= =========== =============== =============== =================
n_d = 521928
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.458488 GB ] [ VIRT MEM : 26.855278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20639.094105 s ] [ CPU TIME: 1469176.210281 s ] <<<<< ..
* Number of generators 521226
.. >>>>> [ RES MEM : 22.458488 GB ] [ VIRT MEM : 26.855278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20639.095555 s ] [ CPU TIME: 1469176.314954 s ] <<<<< ..
* Number of selectors 521226
* Number of comb teeth 100
* pt2_n_tasks_max 53
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8238368664653425
Summary at N_det = 521928
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17261809
# PT2 -0.11665483 0.00021737
# rPT2 -0.11427511 0.00021293
#
# E+PT2 -154.28927292 0.00021737
# E+rPT2 -154.28689320 0.00021293
# ============ =============================
N_det = 521928
N_states = 1
N_sop = 103340
* State 1
< S^2 > = 1.995579528075916E-012
E = -154.172618088218
Variance = 0.764661130597465
PT norm = 0.144306783936653
PT2 = -0.116654830819139
rPT2 = -0.114275114648992
E+PT2 = -154.289272919038 +/- 2.173652327634651E-004
E+rPT2 = -154.286893202867 +/- 2.129310609798971E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.417858265988
Vee = 148.518985462947
Vecp = 0.000000000000000E+000
T = 153.857908554085
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1532 -154.30662856
-0.2053 -154.30719424
-0.2607 -154.30853972
-0.3154 -154.30897223
-0.3634 -154.30965015
-0.4054 -154.31017900
-0.4403 -154.31065001
=========== ===================
* Number of unique beta determinants 167302
* Number of unique alpha determinants 167302
.. >>>>> [ RES MEM : 22.892254 GB ] [ VIRT MEM : 27.379086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20922.718308 s ] [ CPU TIME: 1488317.412494 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1043859
* Number of threads for diagonalization 72
* Memory(Gb) 2.147974919527769
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1726181322 0.000000 0.465E-02
2 -154.1947838184 0.000000 0.155E-03
3 -154.1950091484 0.000000 0.206E-04
4 -154.1950474969 0.000000 0.383E-05
5 -154.1950537666 0.000000 0.443E-06
6 -154.1950543831 0.000000 0.204E-07
7 -154.1950544289 0.000000 0.957E-09
8 -154.1950544309 0.000000 0.447E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.906025 GB ] [ VIRT MEM : 28.733257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23194.243166 s ] [ CPU TIME: 1641496.595596 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.019497 GB ] [ VIRT MEM : 27.566254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23194.355461 s ] [ CPU TIME: 1641502.333664 s ] <<<<< ..
* Energy of state 1 -154.1950544309315
* S^2 of state 1 0.1141018621605613E-11
* Saved determinants 1043859
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.837215 GB ] [ VIRT MEM : 27.378731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23216.543008 s ] [ CPU TIME: 1641836.554961 s ] <<<<< ..
* Number of generators 1039567
.. >>>>> [ RES MEM : 22.837215 GB ] [ VIRT MEM : 27.378731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23216.545603 s ] [ CPU TIME: 1641836.741870 s ] <<<<< ..
* Number of selectors 1039567
* Number of comb teeth 100
* pt2_n_tasks_max 104
* PT2 Energy denominator -154.1950544309315
.. >>>>> [ RES MEM : 23.289883 GB ] [ VIRT MEM : 27.834064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23217.357081 s ] [ CPU TIME: 1641886.003334 s ] <<<<< ..
* Number of generators 1039567
.. >>>>> [ RES MEM : 23.289883 GB ] [ VIRT MEM : 27.834064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23217.359650 s ] [ CPU TIME: 1641886.188464 s ] <<<<< ..
* Number of selectors 1039567
* Number of comb teeth 100
* pt2_n_tasks_max 104
* Number of tasks 1814639
* Number of fragmented tasks 62734
* Number of threads for PT2 72
* Memory (Gb) 24.88261055979878
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2948132215 0.138E-02 0.6910250893 0.0166793214 4072.6637
11 -154.2934586144 0.831E-03 0.6723998657 0.0166156922 4847.6060
13 -154.2929219715 0.803E-03 0.6680609012 0.0165331773 5918.8549
22 -154.2919992196 0.569E-03 0.6585933348 0.0164171506 6150.9281
23 -154.2920555232 0.546E-03 0.6590345056 0.0164177705 6309.0911
24 -154.2921112892 0.526E-03 0.6589252589 0.0164349907 7344.6967
30 -154.2921222227 0.465E-03 0.6591312465 0.0164350372 7405.1871
31 -154.2920956124 0.450E-03 0.6590264227 0.0164296340 7476.3741
32 -154.2921247808 0.437E-03 0.6591799233 0.0164287531 9400.6700
35 -154.2920967038 0.418E-03 0.6589749296 0.0164173638 9786.0805
42 -154.2921216768 0.382E-03 0.6579338319 0.0164530761 9900.5459
47 -154.2920131992 0.354E-03 0.6584032201 0.0164182585 10087.6970
49 -154.2919892397 0.341E-03 0.6580998291 0.0164143740 10768.6311
53 -154.2920412157 0.332E-03 0.6582274342 0.0164274762 10971.8200
54 -154.2919747929 0.333E-03 0.6576128435 0.0164177340 11866.7700
64 -154.2919041024 0.322E-03 0.6567670888 0.0164175686 11935.5318
67 -154.2919475955 0.313E-03 0.6572427127 0.0164196470 12240.2560
69 -154.2919735374 0.304E-03 0.6573214370 0.0164263384 12581.7080
71 -154.2920529627 0.301E-03 0.6577318455 0.0164402876 14543.4129
86 -154.2921672064 0.286E-03 0.6588669300 0.0164564811 14981.3106
87 -154.2921898159 0.284E-03 0.6590843723 0.0164590621 15304.7224
90 -154.2921787375 0.268E-03 0.6587780453 0.0164604618 15329.6995
96 -154.2921545888 0.256E-03 0.6581303431 0.0164695480 16272.5382
105 -154.2922255709 0.243E-03 0.6593280478 0.0164681660 16434.7100
107 -154.2922659777 0.240E-03 0.6598496744 0.0164703258 16900.3430
111 -154.2922591874 0.236E-03 0.6595294006 0.0164751643 17295.3070
114 -154.2922670193 0.233E-03 0.6597307457 0.0164744862 17363.5161
115 -154.2922837722 0.231E-03 0.6597243274 0.0164794195 18923.6789
120 -154.2923312663 0.225E-03 0.6600594035 0.0164850483 19121.0971
131 -154.2923849017 0.219E-03 0.6600850032 0.0165012186 19267.8081
132 -154.2923825916 0.217E-03 0.6601182460 0.0164999261 19269.7910
134 -154.2923851329 0.214E-03 0.6603115157 0.0164963779 19749.6554
139 -154.2923400619 0.211E-03 0.6598007625 0.0164929055 20443.3506
147 -154.2922609605 0.196E-03 0.6593816077 0.0164766405 20921.1430
148 -154.2922716570 0.195E-03 0.6594251555 0.0164788188 22150.8861
160 -154.2922459060 0.190E-03 0.6594550863 0.0164680100 22487.8781
161 -154.2922374097 0.189E-03 0.6594289255 0.0164665946 22494.3279
163 -154.2922504618 0.187E-03 0.6595462743 0.0164675498 22653.1296
168 -154.2922759447 0.184E-03 0.6597419485 0.0164705084 22800.5730
170 -154.2922504510 0.183E-03 0.6595020197 0.0164666991 23298.0942
========== ================= =========== =============== =============== =================
n_d = 1043859
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.707638 GB ] [ VIRT MEM : 29.870056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46521.972809 s ] [ CPU TIME: 3313396.842023 s ] <<<<< ..
* Number of generators 1039567
.. >>>>> [ RES MEM : 25.707638 GB ] [ VIRT MEM : 29.870056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46521.975406 s ] [ CPU TIME: 3313397.026510 s ] <<<<< ..
* Number of selectors 1039567
* Number of comb teeth 100
* pt2_n_tasks_max 104
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8534473901660712
Summary at N_det = 1043859
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.19505443
# PT2 -0.09719602 0.00018281
# rPT2 -0.09562145 0.00017985
#
# E+PT2 -154.29225045 0.00018281
# E+rPT2 -154.29067588 0.00017985
# ============ =============================
N_det = 1043859
N_states = 1
N_sop = 194929
* State 1
< S^2 > = 1.141018621605613E-012
E = -154.195054430932
Variance = 0.659502019687676
PT norm = 0.128322636842876
PT2 = -9.719602003219895E-002
rPT2 = -9.562145037879015E-002
E+PT2 = -154.292250450964 +/- 1.828145781649085E-004
E+rPT2 = -154.290675881310 +/- 1.798529930415275E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.471465156707
Vee = 148.515589389539
Vecp = 0.000000000000000E+000
T = 153.892475175499
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1143 -154.31006645
-0.1532 -154.30781551
-0.2053 -154.30768865
-0.2607 -154.30850960
-0.3154 -154.30883368
-0.3634 -154.30936126
-0.4054 -154.30979532
=========== ===================
* Number of unique beta determinants 316008
* Number of unique alpha determinants 316008
.. >>>>> [ RES MEM : 26.725502 GB ] [ VIRT MEM : 31.459656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47141.136739 s ] [ CPU TIME: 3354781.650350 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2087720
* Number of threads for diagonalization 72
* Memory(Gb) 4.210963819175959
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1950544339 0.000000 0.152E-02
2 -154.2020751955 0.000000 0.172E-03
3 -154.2022742887 0.000000 0.388E-04
4 -154.2023588841 0.000000 0.132E-04
5 -154.2023795180 0.000000 0.103E-05
6 -154.2023810944 0.000000 0.715E-07
7 -154.2023812503 0.000000 0.459E-08
8 -154.2023812620 0.000000 0.651E-09
9 -154.2023812633 0.000000 0.556E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 28.518806 GB ] [ VIRT MEM : 33.715523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52652.308509 s ] [ CPU TIME: 3723065.158309 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.652412 GB ] [ VIRT MEM : 31.381527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52652.539630 s ] [ CPU TIME: 3723072.073997 s ] <<<<< ..
* Energy of state 1 -154.2023812632813
* S^2 of state 1 0.5130018802060412E-12
* Saved determinants 2087720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.922928 GB ] [ VIRT MEM : 30.299126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52696.144829 s ] [ CPU TIME: 3723687.088314 s ] <<<<< ..
* Number of generators 2063708
.. >>>>> [ RES MEM : 25.922928 GB ] [ VIRT MEM : 30.299126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52696.149793 s ] [ CPU TIME: 3723687.445383 s ] <<<<< ..
* Number of selectors 2063708
* Number of comb teeth 100
* pt2_n_tasks_max 207
* PT2 Energy denominator -154.2023812632813
.. >>>>> [ RES MEM : 26.872982 GB ] [ VIRT MEM : 31.253403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52697.898822 s ] [ CPU TIME: 3723769.682024 s ] <<<<< ..
* Number of generators 2063708
.. >>>>> [ RES MEM : 26.872982 GB ] [ VIRT MEM : 31.253403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52697.903713 s ] [ CPU TIME: 3723770.033212 s ] <<<<< ..
* Number of selectors 2063708
* Number of comb teeth 100
* pt2_n_tasks_max 207
* Number of tasks 3345644
* Number of fragmented tasks 65845
* Number of threads for PT2 72
* Memory (Gb) 49.72394709721208
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2931720254 0.189E-02 0.6214729453 0.0151288954 3264.4759
4 -154.2935882176 0.135E-02 0.6264836367 0.0151898085 3573.7939
5 -154.2944758471 0.139E-02 0.6362507590 0.0152762463 4750.5369
6 -154.2936320058 0.133E-02 0.6288224789 0.0151739411 4982.5089
7 -154.2938074459 0.113E-02 0.6303583782 0.0151953934 5106.1526
8 -154.2934317115 0.105E-02 0.6259355956 0.0151695348 5183.2426
9 -154.2937736420 0.986E-03 0.6278024660 0.0152349665 5552.3170
10 -154.2936071234 0.895E-03 0.6260400077 0.0151988189 5709.1289
11 -154.2937230173 0.816E-03 0.6277060642 0.0152001582 7075.8188
15 -154.2940953998 0.727E-03 0.6318805383 0.0152304650 7122.4638
17 -154.2942216131 0.646E-03 0.6334320160 0.0152351239 7368.7719
18 -154.2941335427 0.615E-03 0.6332595168 0.0152097896 8099.4689
19 -154.2940094527 0.595E-03 0.6325938651 0.0151871872 8487.7799
21 -154.2941772119 0.554E-03 0.6338727537 0.0152046809 10091.7171
26 -154.2942484592 0.510E-03 0.6326250223 0.0152616875 10578.3329
27 -154.2941808689 0.495E-03 0.6320682027 0.0152504919 12853.7728
36 -154.2942139688 0.403E-03 0.6329810355 0.0152330042 12877.1640
39 -154.2939533834 0.406E-03 0.6306550392 0.0152012770 14025.5007
42 -154.2940041349 0.376E-03 0.6310103328 0.0152020843 14458.5959
43 -154.2939866758 0.368E-03 0.6310953328 0.0151928763 15532.1429
47 -154.2941542029 0.365E-03 0.6325393334 0.0152123289 15676.3449
50 -154.2940814429 0.346E-03 0.6324981231 0.0151896256 16989.1720
56 -154.2940295151 0.335E-03 0.6325028431 0.0151770157 17114.5080
58 -154.2940041325 0.325E-03 0.6320042899 0.0151796103 17396.6079
60 -154.2939057709 0.296E-03 0.6317430408 0.0151546969 17691.7689
61 -154.2939144719 0.292E-03 0.6315952566 0.0151596906 18005.9769
63 -154.2939048163 0.289E-03 0.6315473258 0.0151596009 18184.6699
65 -154.2939194685 0.280E-03 0.6318122419 0.0151566913 18275.1789
67 -154.2939609174 0.276E-03 0.6318651457 0.0151685116 18438.8939
68 -154.2939902849 0.274E-03 0.6320950601 0.0151736718 19134.9398
70 -154.2939491968 0.273E-03 0.6317565617 0.0151671607 19148.1753
71 -154.2939018964 0.276E-03 0.6318347168 0.0151488214 20659.8469
75 -154.2938703600 0.264E-03 0.6315056583 0.0151463804 21056.1818
80 -154.2939845932 0.261E-03 0.6318872368 0.0151770491 21200.6879
82 -154.2940311661 0.259E-03 0.6321954658 0.0151831573 21994.5012
86 -154.2940110243 0.267E-03 0.6318477081 0.0151805062 22292.6219
87 -154.2939877262 0.261E-03 0.6315025060 0.0151823890 23880.8324
97 -154.2940232771 0.247E-03 0.6317807468 0.0151849568 23940.9091
98 -154.2940313513 0.245E-03 0.6317744675 0.0151865048 24174.8120
101 -154.2940894763 0.243E-03 0.6319674179 0.0151988989 24324.0479
103 -154.2941134356 0.241E-03 0.6322657226 0.0151991252 25535.5388
105 -154.2940975911 0.236E-03 0.6321021010 0.0151960366 26724.1000
107 -154.2941007610 0.237E-03 0.6321458328 0.0151919612 27015.8262
120 -154.2941954940 0.216E-03 0.6328638355 0.0152068677 27221.4360
122 -154.2942034816 0.212E-03 0.6330356080 0.0152067343 27634.3317
123 -154.2941921997 0.211E-03 0.6329505785 0.0152034892 27746.8509
124 -154.2942009910 0.198E-03 0.6329309755 0.0152071343 27996.8234
125 -154.2941953507 0.197E-03 0.6329171851 0.0152058581 28752.8219
131 -154.2941008384 0.193E-03 0.6318812280 0.0151968058 28982.1429
132 -154.2941295407 0.194E-03 0.6322196829 0.0151994859 30472.4992
142 -154.2941157154 0.187E-03 0.6324094394 0.0151894664 30806.7289
143 -154.2942030761 0.179E-03 0.6329667366 0.0152041622 31118.6994
144 -154.2942150854 0.178E-03 0.6331399014 0.0152043468 31131.2289
147 -154.2942012420 0.175E-03 0.6328000493 0.0152071995 31350.9653
149 -154.2942135181 0.173E-03 0.6329226051 0.0152111797 31423.2685
========== ================= =========== =============== =============== =================
n_d = 2087720
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 33.486576 GB ] [ VIRT MEM : 37.812389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84470.773136 s ] [ CPU TIME: 6001854.019805 s ] <<<<< ..
* Number of generators 2063708
.. >>>>> [ RES MEM : 33.486576 GB ] [ VIRT MEM : 37.812389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84470.778030 s ] [ CPU TIME: 6001854.371770 s ] <<<<< ..
* Number of selectors 2063708
* Number of comb teeth 100
* pt2_n_tasks_max 207
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8618418532228163
Summary at N_det = 2087720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.20238126
# PT2 -0.09181624 0.00017235
# rPT2 -0.09044081 0.00016976
#
# E+PT2 -154.29419751 0.00017235
# E+rPT2 -154.29282208 0.00016976
# ============ =============================
N_det = 2087720
N_states = 1
N_sop = 315368
* State 1
< S^2 > = 5.130018802060412E-013
E = -154.202381263281
Variance = 0.632911894729659
PT norm = 0.123320997886593
PT2 = -9.181624423249318E-002
rPT2 = -9.044081413415936E-002
E+PT2 = -154.294197507514 +/- 1.723451183523893E-004
E+rPT2 = -154.292822077415 +/- 1.697633457579610E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.488012181150
Vee = 148.511484097840
Vecp = 0.000000000000000E+000
T = 153.905800659291
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0956 -154.33028924
-0.1143 -154.31380707
-0.1532 -154.30962971
-0.2053 -154.30879805
-0.2607 -154.30918882
-0.3154 -154.30933084
-0.3634 -154.30970115
=========== ===================
* Number of unique beta determinants 551855
* Number of unique alpha determinants 551855
.. >>>>> [ RES MEM : 35.141953 GB ] [ VIRT MEM : 40.675026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85881.463040 s ] [ CPU TIME: 6096138.160073 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 4175454
* Number of threads for diagonalization 72
* Memory(Gb) 8.056006848812103
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2023812657 0.000000 0.828E-03
2 -154.2060215260 0.000000 0.110E-03
3 -154.2061385200 0.000000 0.283E-04
4 -154.2061964274 0.000000 0.808E-05
5 -154.2062142538 0.000000 0.640E-06
6 -154.2062155949 0.000000 0.677E-07
7 -154.2062157345 0.000000 0.544E-08
8 -154.2062157479 0.000000 0.623E-09
9 -154.2062157494 0.000000 0.708E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 39.001427 GB ] [ VIRT MEM : 45.464046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98588.721588 s ] [ CPU TIME: 6944890.318400 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.268440 GB ] [ VIRT MEM : 40.797043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98589.224904 s ] [ CPU TIME: 6944897.402529 s ] <<<<< ..
* Energy of state 1 -154.2062157493872
* S^2 of state 1 0.9389916444555101E-12
* Saved determinants 4175454
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.014641 GB ] [ VIRT MEM : 38.415791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98676.426616 s ] [ CPU TIME: 6946059.654509 s ] <<<<< ..
* Number of generators 4105851
.. >>>>> [ RES MEM : 34.014641 GB ] [ VIRT MEM : 38.415791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98676.435848 s ] [ CPU TIME: 6946060.316924 s ] <<<<< ..
* Number of selectors 4105851
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2062157493872
.. >>>>> [ RES MEM : 35.482750 GB ] [ VIRT MEM : 39.890247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98680.251913 s ] [ CPU TIME: 6946212.213747 s ] <<<<< ..
* Number of generators 4105851
.. >>>>> [ RES MEM : 35.482750 GB ] [ VIRT MEM : 39.890247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98680.260608 s ] [ CPU TIME: 6946212.222366 s ] <<<<< ..
* Number of selectors 4105851
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6104516
* Number of fragmented tasks 67460
* Number of threads for PT2 72
* Memory (Gb) 99.40567261267454
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2962852578 0.298E-02 0.6295934581 0.0146881067 4821.0296
4 -154.2968847911 0.210E-02 0.6361755044 0.0147217586 5475.3173
5 -154.2955856707 0.211E-02 0.6265354751 0.0145177988 5861.8246
6 -154.2956221007 0.165E-02 0.6265618001 0.0145453023 6781.9825
7 -154.2963351935 0.157E-02 0.6308942345 0.0146742189 6948.2276
8 -154.2961042933 0.137E-02 0.6274512638 0.0146645303 7957.8904
9 -154.2957729466 0.125E-02 0.6230688953 0.0146486415 8123.0635
10 -154.2956667615 0.112E-02 0.6222674798 0.0146367017 8439.7655
11 -154.2952183641 0.109E-02 0.6186044106 0.0145750666 8799.8365
12 -154.2951473113 0.995E-03 0.6175363554 0.0145773970 9196.7416
13 -154.2954074655 0.951E-03 0.6188298177 0.0146327853 10321.7556
14 -154.2956028888 0.902E-03 0.6215891615 0.0146380238 11068.6396
17 -154.2950487786 0.754E-03 0.6180811840 0.0145415907 11325.0615
18 -154.2951284014 0.715E-03 0.6199914987 0.0145276667 14356.6484
23 -154.2948975878 0.578E-03 0.6189439113 0.0144810989 14364.6516
25 -154.2948996408 0.539E-03 0.6188879036 0.0144739889 14741.0172
26 -154.2950705215 0.546E-03 0.6200132052 0.0144959859 14904.0448
27 -154.2950877889 0.525E-03 0.6200470059 0.0144956403 15627.1657
28 -154.2952792713 0.541E-03 0.6211215694 0.0145331774 16009.1265
29 -154.2953231092 0.524E-03 0.6210355410 0.0145501034 16938.9343
30 -154.2952143597 0.518E-03 0.6200196824 0.0145365933 17679.1915
31 -154.2953530430 0.520E-03 0.6212127633 0.0145543867 17741.4271
33 -154.2957735393 0.595E-03 0.6245892329 0.0146334555 17946.3998
34 -154.2958192156 0.579E-03 0.6252658797 0.0146295631 18927.4524
35 -154.2959088487 0.570E-03 0.6258325911 0.0146443682 18933.4135
36 -154.2959322084 0.554E-03 0.6262844983 0.0146435342 20590.4988
40 -154.2961397375 0.483E-03 0.6275974640 0.0146835219 20749.7599
41 -154.2961816912 0.472E-03 0.6278602150 0.0146894986 21549.1134
42 -154.2961906470 0.461E-03 0.6281126801 0.0146836694 21702.7095
43 -154.2962771318 0.459E-03 0.6283977146 0.0147023666 21752.5655
44 -154.2962285876 0.451E-03 0.6282153946 0.0146936438 21908.6786
45 -154.2962663371 0.442E-03 0.6285004146 0.0146977470 22198.4906
47 -154.2960687596 0.450E-03 0.6269753151 0.0146680147 23088.6624
48 -154.2959803846 0.449E-03 0.6261123800 0.0146576883 23105.4678
49 -154.2959753864 0.440E-03 0.6262668459 0.0146522866 24695.1035
51 -154.2959802262 0.423E-03 0.6260111480 0.0146623009 25039.7655
53 -154.2959207950 0.409E-03 0.6254663992 0.0146544838 25367.1895
55 -154.2959361308 0.413E-03 0.6254768174 0.0146572910 25801.6293
57 -154.2959123967 0.399E-03 0.6251961892 0.0146528002 25855.6691
58 -154.2959513464 0.393E-03 0.6255919828 0.0146550020 26109.2849
59 -154.2959829349 0.388E-03 0.6258051676 0.0146595712 26226.6224
60 -154.2959778206 0.381E-03 0.6260678387 0.0146580697 26410.0791
61 -154.2959370778 0.377E-03 0.6256079354 0.0146557083 26867.2993
62 -154.2959108547 0.372E-03 0.6251132769 0.0146582813 27607.1564
63 -154.2959272429 0.366E-03 0.6251911588 0.0146603249 27643.8115
67 -154.2959871794 0.348E-03 0.6260156242 0.0146604754 28218.3637
68 -154.2959274606 0.349E-03 0.6255253225 0.0146513591 28421.9226
69 -154.2958896085 0.345E-03 0.6251747342 0.0146457979 28830.6125
71 -154.2959261099 0.337E-03 0.6252794201 0.0146554071 29848.2306
74 -154.2959111415 0.326E-03 0.6247351839 0.0146594878 30231.5416
77 -154.2958667366 0.318E-03 0.6247424258 0.0146501990 30601.6876
78 -154.2959093331 0.317E-03 0.6250669088 0.0146548272 32183.2194
80 -154.2959419305 0.312E-03 0.6251323223 0.0146639303 33154.7946
86 -154.2959886886 0.306E-03 0.6260128570 0.0146634603 33284.7386
87 -154.2959693424 0.303E-03 0.6258268131 0.0146596049 33473.1786
89 -154.2959222615 0.299E-03 0.6253255809 0.0146556289 34050.1976
90 -154.2959068696 0.296E-03 0.6251501011 0.0146540445 34320.0966
92 -154.2958872982 0.290E-03 0.6250342881 0.0146506515 34540.1447
93 -154.2958369408 0.291E-03 0.6246785049 0.0146420605 34742.3559
95 -154.2958246959 0.286E-03 0.6247016617 0.0146392616 35144.6697
96 -154.2958587517 0.285E-03 0.6248793486 0.0146446206 35597.7455
97 -154.2958769859 0.282E-03 0.6249504348 0.0146485969 35898.0115
100 -154.2958784037 0.277E-03 0.6250588285 0.0146494386 36645.1050
101 -154.2958267696 0.279E-03 0.6244350341 0.0146461699 36844.8465
103 -154.2958145695 0.275E-03 0.6242527330 0.0146456522 38292.3736
107 -154.2957507500 0.269E-03 0.6238681893 0.0146354999 38911.2768
111 -154.2957474923 0.262E-03 0.6237142660 0.0146365929 39119.1215
113 -154.2957496137 0.261E-03 0.6234294572 0.0146430715 42158.3384
126 -154.2957596110 0.250E-03 0.6233496333 0.0146472849 42251.5689
128 -154.2957168032 0.248E-03 0.6230287369 0.0146413072 44319.8245
138 -154.2956212611 0.242E-03 0.6217940113 0.0146354644 44756.7344
141 -154.2956105582 0.237E-03 0.6217883668 0.0146324281 44811.3445
142 -154.2956212770 0.236E-03 0.6218776446 0.0146342807 45093.6104
143 -154.2956154097 0.234E-03 0.6218056240 0.0146339381 46402.2014
144 -154.2956179630 0.232E-03 0.6219044599 0.0146327247 47074.1833
149 -154.2956192847 0.226E-03 0.6218058911 0.0146337610 47142.0685
151 -154.2956098844 0.224E-03 0.6216345325 0.0146335408 47289.3046
152 -154.2956148094 0.222E-03 0.6217042558 0.0146334972 49075.6655
154 -154.2955864320 0.221E-03 0.6214557155 0.0146301000 49102.8159
156 -154.2955560964 0.220E-03 0.6211572167 0.0146268505 49987.3455
157 -154.2955813041 0.220E-03 0.6213973015 0.0146290706 50170.2475
159 -154.2955729599 0.217E-03 0.6213938016 0.0146258740 50900.7028
166 -154.2955545923 0.210E-03 0.6212071544 0.0146238293 51125.8677
169 -154.2954910129 0.211E-03 0.6213461727 0.0145972600 51866.9554
172 -154.2954779991 0.209E-03 0.6211774943 0.0145959655 55424.0634
190 -154.2954572017 0.193E-03 0.6212757847 0.0145893279 55864.5836
192 -154.2954480631 0.191E-03 0.6212598197 0.0145870768 57349.7246
203 -154.2954510596 0.185E-03 0.6214600873 0.0145842553 57464.6055
206 -154.2954229094 0.184E-03 0.6212562572 0.0145797857 58339.5228
207 -154.2954410183 0.184E-03 0.6213803230 0.0145822295 59532.8814
212 -154.2954291413 0.180E-03 0.6212119332 0.0145815234 60802.2855
221 -154.2954189720 0.177E-03 0.6212597958 0.0145769437 62671.4465
222 -154.2954342926 0.177E-03 0.6213593329 0.0145788896 62690.5883
228 -154.2954400083 0.168E-03 0.6212245322 0.0145827737 63094.1301
239 -154.2954221419 0.162E-03 0.6211684289 0.0145780526 63305.8470
========== ================= =========== =============== =============== =================
n_d = 4175454
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.706139 GB ] [ VIRT MEM : 52.856285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162008.859968 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 4105851
.. >>>>> [ RES MEM : 48.706139 GB ] [ VIRT MEM : 52.856285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162008.868769 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 4105851
* 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 0.8659461936242183
Summary at N_det = 4175454
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.20621575
# PT2 -0.08921359 0.00016149
# rPT2 -0.08793171 0.00015917
#
# E+PT2 -154.29542934 0.00016149
# E+rPT2 -154.29414746 0.00015917
# ============ =============================
N_det = 4175454
N_states = 1
N_sop = 488858
* State 1
< S^2 > = 9.389916444555101E-013
E = -154.206215749387
Variance = 0.621291519846148
PT norm = 0.120739994414187
PT2 = -8.921359296475527E-002
rPT2 = -8.793171161275169E-002
E+PT2 = -154.295429342352 +/- 1.614876930473482E-004
E+rPT2 = -154.294147461000 +/- 1.591673284547322E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.496499653354
Vee = 148.507900330783
Vecp = 0.000000000000000E+000
T = 153.914037412446
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0904 -154.34059564
-0.0956 -154.33327115
-0.1143 -154.31645891
-0.1532 -154.31111952
-0.2053 -154.30980827
-0.2607 -154.30990899
-0.3154 -154.30991183
=========== ===================
* Number of unique beta determinants 953231
* Number of unique alpha determinants 953231
.. >>>>> [ RES MEM : 52.322498 GB ] [ VIRT MEM : 58.888554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165966.324512 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 8350914
* Number of threads for diagonalization 72
* Memory(Gb) 15.42518746852875
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2062157494 0.000000 0.734E-03
2 -154.2094693837 0.000000 0.689E-04
3 -154.2095405591 0.000000 0.156E-04
4 -154.2095682755 0.000000 0.357E-05
5 -154.2095782663 0.000000 0.423E-06
6 -154.2095793549 0.000000 0.669E-07
7 -154.2095794892 0.000000 0.680E-08
8 -154.2095795053 0.000000 0.648E-09
9 -154.2095795068 0.000000 0.597E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 59.739868 GB ] [ VIRT MEM : 68.169750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201488.509376 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 52.024822 GB ] [ VIRT MEM : 58.587215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201489.436804 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2095795068273
* S^2 of state 1 0.2970295773005979E-11
* Saved determinants 8350914
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 50.584984 GB ] [ VIRT MEM : 55.426750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201662.067536 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 8193363
.. >>>>> [ RES MEM : 50.584984 GB ] [ VIRT MEM : 55.426750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201662.086317 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 8193363
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2095795068273
.. >>>>> [ RES MEM : 53.625656 GB ] [ VIRT MEM : 58.477383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201670.546455 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 8193363
.. >>>>> [ RES MEM : 53.625656 GB ] [ VIRT MEM : 58.477383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201670.564240 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 8193363
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10156031
* Number of fragmented tasks 68076
* Number of threads for PT2 41
* Memory (Gb) 113.8654012866691
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2953901983 0.244E-02 0.6131910354 0.0136469625 7140.2536
4 -154.2974272087 0.277E-02 0.6257797696 0.0139965466 10075.2173
6 -154.2966086709 0.179E-02 0.6181510690 0.0138996095 11050.9814
7 -154.2970448908 0.157E-02 0.6189006214 0.0140242233 12212.5184
8 -154.2971319829 0.135E-02 0.6201897530 0.0140334177 12814.1991
9 -154.2974167403 0.122E-02 0.6227973718 0.0140633380 16264.0364
13 -154.2973123522 0.833E-03 0.6226061826 0.0140347947 16501.0307
14 -154.2973008298 0.770E-03 0.6231102854 0.0140310023 17300.9819
15 -154.2971077698 0.742E-03 0.6214548708 0.0140006865 18490.1011
17 -154.2970946577 0.648E-03 0.6215328341 0.0140033426 19019.0889
18 -154.2971784995 0.617E-03 0.6232535550 0.0139981213 22167.8441
20 -154.2970662884 0.575E-03 0.6216402338 0.0140085449 22264.7967
22 -154.2970414231 0.526E-03 0.6223187281 0.0139906329 22857.7855
23 -154.2971212063 0.509E-03 0.6226036670 0.0140072831 23246.7725
24 -154.2969892687 0.505E-03 0.6211541930 0.0139935734 24138.9757
25 -154.2969665013 0.485E-03 0.6207356525 0.0139941036 24931.1690
26 -154.2968419747 0.482E-03 0.6196296817 0.0139744771 25059.5621
27 -154.2969293916 0.472E-03 0.6201837734 0.0139873999 26177.0729
28 -154.2968133425 0.470E-03 0.6189755163 0.0139747855 27159.7975
29 -154.2967554296 0.457E-03 0.6179917545 0.0139794965 27818.6408
30 -154.2966635869 0.451E-03 0.6172908315 0.0139657142 28172.5245
31 -154.2967027592 0.438E-03 0.6178254246 0.0139663963 28978.9989
32 -154.2967248572 0.424E-03 0.6183298051 0.0139622912 30017.0979
33 -154.2969476282 0.428E-03 0.6195705198 0.0140013882 30108.3369
34 -154.2969154848 0.416E-03 0.6190895009 0.0140040947 31417.1889
35 -154.2969943831 0.412E-03 0.6198927127 0.0140126354 31660.1975
36 -154.2970708944 0.407E-03 0.6202655401 0.0140251117 32527.2215
37 -154.2971481575 0.404E-03 0.6208768436 0.0140402237 33183.3231
38 -154.2971419664 0.393E-03 0.6209653990 0.0140364670 33256.9063
39 -154.2971185586 0.383E-03 0.6205112313 0.0140385686 34480.3628
40 -154.2971649400 0.376E-03 0.6205773177 0.0140510688 34747.3677
41 -154.2971870970 0.350E-03 0.6205988912 0.0140558822 35331.2048
42 -154.2971175136 0.349E-03 0.6196309848 0.0140521413 35922.1037
43 -154.2971541008 0.343E-03 0.6198514940 0.0140583861 37486.6282
45 -154.2970566861 0.350E-03 0.6189939624 0.0140475921 37782.6227
46 -154.2970236996 0.344E-03 0.6185579039 0.0140437993 38068.7983
47 -154.2970457289 0.338E-03 0.6185496750 0.0140474620 38967.4314
48 -154.2970893227 0.333E-03 0.6190585323 0.0140496794 39479.1978
49 -154.2970892167 0.320E-03 0.6190210579 0.0140535097 40407.4009
50 -154.2970735880 0.313E-03 0.6188156563 0.0140528835 40753.6500
52 -154.2971453363 0.305E-03 0.6194041808 0.0140605639 41819.5388
54 -154.2969951832 0.315E-03 0.6182999755 0.0140392805 42384.9810
55 -154.2969932651 0.309E-03 0.6185469515 0.0140338016 42702.7931
56 -154.2969221769 0.311E-03 0.6181549683 0.0140212224 43169.6369
57 -154.2968598362 0.312E-03 0.6175235524 0.0140140941 43494.8032
58 -154.2969155124 0.312E-03 0.6179597475 0.0140210514 44041.1735
60 -154.2969801194 0.311E-03 0.6182021279 0.0140322654 44545.3982
61 -154.2969764883 0.306E-03 0.6179963130 0.0140376561 45350.5178
62 -154.2970884125 0.321E-03 0.6189114169 0.0140534922 45554.2295
63 -154.2971371217 0.320E-03 0.6191238578 0.0140636512 46606.5972
66 -154.2971077144 0.310E-03 0.6186616608 0.0140627252 46895.4242
67 -154.2970717481 0.308E-03 0.6184137743 0.0140559519 47636.3794
69 -154.2970230611 0.301E-03 0.6178800700 0.0140503169 48454.7585
71 -154.2969948174 0.299E-03 0.6174467439 0.0140544260 49944.8466
74 -154.2971085210 0.304E-03 0.6182215426 0.0140731121 50696.8701
75 -154.2970687523 0.303E-03 0.6179052273 0.0140680235 50962.6327
76 -154.2971000153 0.300E-03 0.6179933528 0.0140752649 51804.9481
77 -154.2970895139 0.297E-03 0.6178954809 0.0140738648 51977.7873
78 -154.2970886144 0.293E-03 0.6177009364 0.0140767376 53059.6864
80 -154.2970768057 0.297E-03 0.6178184519 0.0140720762 53562.0435
81 -154.2971272828 0.298E-03 0.6180419043 0.0140822762 55004.4291
83 -154.2971361240 0.297E-03 0.6181741765 0.0140813369 55304.1288
85 -154.2971890688 0.293E-03 0.6185474376 0.0140897619 55903.7165
86 -154.2971941102 0.289E-03 0.6184344539 0.0140918663 56353.8757
87 -154.2972498093 0.294E-03 0.6187311366 0.0141046408 57020.6131
89 -154.2972827207 0.289E-03 0.6188597583 0.0141121634 57508.3748
91 -154.2972218071 0.286E-03 0.6184381916 0.0141035043 58332.0160
92 -154.2972485158 0.284E-03 0.6184844069 0.0141092953 58595.3594
93 -154.2972348784 0.282E-03 0.6182730522 0.0141086420 59434.8004
96 -154.2971880414 0.277E-03 0.6178504720 0.0141024444 61316.7351
98 -154.2971986514 0.274E-03 0.6179905953 0.0141026727 61417.9170
100 -154.2971734694 0.271E-03 0.6176393471 0.0141014039 62339.1910
103 -154.2971517365 0.263E-03 0.6171514071 0.0141051804 62583.6370
104 -154.2971361373 0.269E-03 0.6170479924 0.0141003605 63383.4976
106 -154.2971035550 0.265E-03 0.6170291973 0.0140917747 63474.5132
107 -154.2971277895 0.264E-03 0.6172737276 0.0140953233 63823.6532
109 -154.2971703229 0.261E-03 0.6175612100 0.0141021852 64434.6745
110 -154.2971111561 0.265E-03 0.6171754103 0.0140932527 64784.8363
111 -154.2971050249 0.263E-03 0.6170828626 0.0140927628 65119.7915
112 -154.2971247295 0.261E-03 0.6171237341 0.0140971632 65433.5085
113 -154.2971657597 0.262E-03 0.6174453842 0.0141026700 66477.9765
115 -154.2972157870 0.268E-03 0.6180714181 0.0141081132 68760.6449
122 -154.2971034515 0.252E-03 0.6168889885 0.0140974580 69875.8009
124 -154.2970894585 0.248E-03 0.6167405411 0.0140957331 70153.7776
125 -154.2970853630 0.246E-03 0.6166759920 0.0140954340 70681.5019
126 -154.2971002575 0.245E-03 0.6167632316 0.0140973639 71167.4791
127 -154.2971267510 0.244E-03 0.6168811858 0.0141024398 71543.3246
128 -154.2971014063 0.244E-03 0.6167376767 0.0140971761 71943.4998
131 -154.2971122895 0.239E-03 0.6167882726 0.0140991168 73082.1187
132 -154.2971807286 0.246E-03 0.6172657220 0.0141100428 73528.0753
134 -154.2972071381 0.244E-03 0.6173855342 0.0141149807 73628.0832
136 -154.2972064023 0.241E-03 0.6172955175 0.0141166088 74809.5872
138 -154.2972319973 0.238E-03 0.6177621889 0.0141142877 75483.1176
140 -154.2971948736 0.236E-03 0.6174080405 0.0141095084 75612.3590
141 -154.2971973744 0.234E-03 0.6173964603 0.0141106216 76136.4322
142 -154.2971762869 0.233E-03 0.6171811472 0.0141084786 76527.2502
143 -154.2971413712 0.234E-03 0.6168927948 0.0141030249 78085.2135
147 -154.2971427351 0.231E-03 0.6168869622 0.0141038622 79157.2963
149 -154.2971377845 0.229E-03 0.6169544122 0.0141018074 79774.4523
151 -154.2971653687 0.226E-03 0.6171600527 0.0141054460 80325.6465
152 -154.2971663266 0.225E-03 0.6170460205 0.0141074935 80398.9012
153 -154.2971425032 0.225E-03 0.6168663323 0.0141040399 80741.2538
154 -154.2971307559 0.224E-03 0.6166737763 0.0141042011 81300.0793
155 -154.2970952043 0.219E-03 0.6164419275 0.0140995083 81720.0676
156 -154.2970996000 0.217E-03 0.6165615721 0.0140990801 82341.0147
157 -154.2971052239 0.216E-03 0.6166220742 0.0140992814 82431.3783
158 -154.2970875777 0.215E-03 0.6164586552 0.0140972834 82579.2459
159 -154.2970753164 0.214E-03 0.6163748279 0.0140948101 83292.2593
160 -154.2970590584 0.213E-03 0.6162195448 0.0140931850 83473.7205
161 -154.2970998524 0.216E-03 0.6165564182 0.0140987981 83717.4282
162 -154.2970698119 0.217E-03 0.6163109347 0.0140948150 83898.6934
163 -154.2970635972 0.216E-03 0.6161939620 0.0140954236 84772.9953
164 -154.2970498102 0.215E-03 0.6161254022 0.0140924403 84872.7598
165 -154.2970570620 0.214E-03 0.6161311959 0.0140936600 84912.7339
166 -154.2970639414 0.212E-03 0.6161176648 0.0140957431 85029.4344
167 -154.2970637494 0.211E-03 0.6160556609 0.0140966494 85334.1830
168 -154.2970550628 0.210E-03 0.6160089177 0.0140956869 86317.0660
169 -154.2970371887 0.209E-03 0.6157386898 0.0140956188 86458.3840
170 -154.2970530994 0.209E-03 0.6158643247 0.0140979853 87208.2593
172 -154.2970130942 0.202E-03 0.6154250715 0.0140951548 87855.4807
173 -154.2970055447 0.201E-03 0.6154124417 0.0140939348 88176.0470
174 -154.2970126607 0.200E-03 0.6154791233 0.0140944686 88888.7504
175 -154.2970074679 0.199E-03 0.6153718796 0.0140943681 89158.6312
176 -154.2969946965 0.198E-03 0.6152506014 0.0140931490 89348.0236
177 -154.2970038386 0.197E-03 0.6153455792 0.0140939512 89633.0704
178 -154.2970187916 0.197E-03 0.6155744335 0.0140943202 89713.3195
179 -154.2970128668 0.196E-03 0.6155046571 0.0140939874 89787.8361
180 -154.2969995711 0.195E-03 0.6154405878 0.0140916848 90178.9409
181 -154.2970115268 0.195E-03 0.6155327543 0.0140938523 90488.3531
182 -154.2970016343 0.194E-03 0.6154580063 0.0140926096 92244.4223
188 -154.2970007418 0.190E-03 0.6153618665 0.0140930973 92833.3005
189 -154.2969878942 0.189E-03 0.6152966622 0.0140915834 92890.6906
190 -154.2969791416 0.188E-03 0.6151829924 0.0140914389 93289.4395
191 -154.2969797964 0.186E-03 0.6152904374 0.0140882535 93887.0659
192 -154.2969825080 0.186E-03 0.6152847234 0.0140893181 94453.9367
194 -154.2969685510 0.185E-03 0.6151032092 0.0140887201 94585.4943
195 -154.2969623740 0.184E-03 0.6150789116 0.0140875200 94739.0651
196 -154.2969683482 0.184E-03 0.6151464686 0.0140877787 95067.9991
197 -154.2969536781 0.183E-03 0.6150046677 0.0140863524 95399.4481
198 -154.2969476681 0.182E-03 0.6149368518 0.0140856897 95903.0156
200 -154.2969511679 0.182E-03 0.6149326906 0.0140873239 95987.6287
201 -154.2969569476 0.181E-03 0.6149927290 0.0140876385 96932.6603
202 -154.2969811236 0.182E-03 0.6151293800 0.0140917338 97036.7838
203 -154.2969679590 0.182E-03 0.6150151838 0.0140906778 97202.2877
205 -154.2969649028 0.180E-03 0.6150124841 0.0140899541 97352.8249
206 -154.2969887277 0.181E-03 0.6152196168 0.0140929297 97512.9435
207 -154.2969695389 0.181E-03 0.6150560495 0.0140904821 98877.4859
211 -154.2969899175 0.181E-03 0.6152384753 0.0140925580 99121.1615
214 -154.2970148041 0.181E-03 0.6155627853 0.0140940651 99654.3101
215 -154.2969936939 0.181E-03 0.6154200545 0.0140908952 **********
216 -154.2969961370 0.181E-03 0.6154415364 0.0140909010 **********
217 -154.2970136748 0.181E-03 0.6155594328 0.0140937461 **********
218 -154.2970054178 0.180E-03 0.6154469885 0.0140933431 **********
221 -154.2970160469 0.178E-03 0.6155202745 0.0140945159 **********
222 -154.2970240950 0.178E-03 0.6156347618 0.0140949791 **********
223 -154.2970452910 0.178E-03 0.6157464195 0.0140987671 **********
224 -154.2970382754 0.178E-03 0.6156797044 0.0140977955 **********
226 -154.2970630640 0.178E-03 0.6158917045 0.0141007001 **********
231 -154.2970508868 0.175E-03 0.6157575822 0.0140991420 **********
232 -154.2970478866 0.175E-03 0.6157356747 0.0140988251 **********
233 -154.2970309384 0.175E-03 0.6156025873 0.0140965861 **********
239 -154.2970126328 0.172E-03 0.6154229319 0.0140942493 **********
========== ================= =========== =============== =============== =================
n_d = 8350914
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 52.819458 GB ] [ VIRT MEM : 57.647095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308523.599354 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 8193363
.. >>>>> [ RES MEM : 52.819458 GB ] [ VIRT MEM : 57.647095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308523.616508 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 8193363
* 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 0.8689015398579136
Summary at N_det = 8350914
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.20957951
# PT2 -0.08742310 0.00017130
# rPT2 -0.08620821 0.00016892
#
# E+PT2 -154.29700261 0.00017130
# E+rPT2 -154.29578771 0.00016892
# ============ =============================
N_det = 8350914
N_states = 1
N_sop = 753865
* State 1
< S^2 > = 2.970295773005979E-012
E = -154.209579506827
Variance = 0.615359663608251
PT norm = 0.118712259840430
PT2 = -8.742310405110723E-002
rPT2 = -8.620820622913770E-002
E+PT2 = -154.297002610878 +/- 1.712982799296144E-004
E+rPT2 = -154.295787713056 +/- 1.689177889890049E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.503123972672
Vee = 148.503922066412
Vecp = 0.000000000000000E+000
T = 153.921276238696
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0879 -154.37783166
-0.0904 -154.35494364
-0.0956 -154.34006055
-0.1143 -154.31970876
-0.1532 -154.31284062
-0.2053 -154.31098870
-0.2607 -154.31080645
=========== ===================
* Number of unique beta determinants 1629263
* Number of unique alpha determinants 1629263
.. >>>>> [ RES MEM : 57.389568 GB ] [ VIRT MEM : 66.534752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321636.433163 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 16701832
* Number of threads for diagonalization 72
* Memory(Gb) 29.58526179194450
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2095795081 0.000000 0.792E-03
2 -154.2132231619 0.000000 0.751E-04
3 -154.2132969253 0.000000 0.136E-04
4 -154.2133217844 0.000000 0.259E-05
5 -154.2133294595 0.000000 0.406E-06
6 -154.2133306693 0.000000 0.106E-06
7 -154.2133308686 0.000000 0.103E-07
8 -154.2133308965 0.000000 0.154E-08
9 -154.2133308998 0.000000 0.138E-09
10 -154.2133309002 0.000000 0.212E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 74.620289 GB ] [ VIRT MEM : 86.748940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451730.135797 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 58.443455 GB ] [ VIRT MEM : 67.584862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451732.068808 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2133309001880
* S^2 of state 1 0.1576468936495381E-12
* Saved determinants 16701832
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 55.980846 GB ] [ VIRT MEM : 62.007404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452083.683178 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 16372888
.. >>>>> [ RES MEM : 55.980846 GB ] [ VIRT MEM : 62.007404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452083.718603 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 16372888
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2133309001880
.. >>>>> [ RES MEM : 59.104137 GB ] [ VIRT MEM : 65.143967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452098.328757 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 16372888
.. >>>>> [ RES MEM : 59.104137 GB ] [ VIRT MEM : 65.143967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452098.362864 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 16372888
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 18312849
* Number of fragmented tasks 68822
* Number of threads for PT2 24
* Memory (Gb) 106.3170840880275
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2962454961 0.644E-03 0.5836384882 0.0133524738 14659.1508
4 -154.2966285001 0.564E-03 0.5865636443 0.0134085518 16993.1339
5 -154.2973693298 0.899E-03 0.5911694724 0.0135114975 19597.3025
6 -154.2973628160 0.724E-03 0.5916533802 0.0135091053 22070.3365
7 -154.2972524210 0.617E-03 0.5932103396 0.0134473603 24444.6832
8 -154.2971881551 0.563E-03 0.5914325729 0.0134588653 26973.4160
9 -154.2970707392 0.509E-03 0.5896984025 0.0134416952 29512.9495
10 -154.2975459130 0.667E-03 0.5933439494 0.0135108511 30353.7991
11 -154.2973975976 0.637E-03 0.5925082477 0.0134929120 32222.7918
12 -154.2972360609 0.604E-03 0.5908846883 0.0134724349 34609.0154
13 -154.2974383638 0.591E-03 0.5929694059 0.0134970267 36176.5392
14 -154.2975349314 0.555E-03 0.5933620123 0.0135142942 38342.9701
15 -154.2976720968 0.535E-03 0.5948097503 0.0135261377 41392.7860
17 -154.2975083696 0.492E-03 0.5923854139 0.0135195566 42226.5780
18 -154.2973886318 0.479E-03 0.5918644308 0.0134993638 44662.3591
19 -154.2973693255 0.453E-03 0.5923695763 0.0134867474 46304.5488
20 -154.2973683678 0.430E-03 0.5929450389 0.0134769258 48214.8371
21 -154.2972879696 0.410E-03 0.5922495011 0.0134632241 48931.8229
22 -154.2973043695 0.391E-03 0.5923982991 0.0134632400 51445.6576
23 -154.2974290285 0.394E-03 0.5938822139 0.0134676657 52153.8191
24 -154.2973870608 0.379E-03 0.5934580508 0.0134633497 54153.8684
25 -154.2975902841 0.418E-03 0.5960055844 0.0134759458 55331.8977
26 -154.2976546774 0.406E-03 0.5960127272 0.0134947755 56337.4987
27 -154.2974729328 0.432E-03 0.5946792693 0.0134696964 58224.6299
28 -154.2975418491 0.422E-03 0.5948702569 0.0134839231 59922.7311
29 -154.2974661642 0.414E-03 0.5947299616 0.0134679055 61832.1834
30 -154.2975001525 0.401E-03 0.5952257320 0.0134656044 63769.7694
31 -154.2976067153 0.422E-03 0.5968100963 0.0134704508 65277.9671
32 -154.2977754957 0.443E-03 0.5981793736 0.0134886318 67065.5094
33 -154.2978760071 0.441E-03 0.5991961380 0.0134959304 69598.6715
34 -154.2978521640 0.428E-03 0.5991525060 0.0134894787 70987.2295
35 -154.2978609179 0.416E-03 0.5992202739 0.0134906468 73706.7027
37 -154.2978031938 0.399E-03 0.5988161266 0.0134843015 74193.3788
38 -154.2976829699 0.406E-03 0.5980832650 0.0134632854 74901.8825
39 -154.2977302967 0.382E-03 0.5985387032 0.0134660354 75992.0924
40 -154.2977269680 0.372E-03 0.5986271306 0.0134636812 77322.9885
41 -154.2977230569 0.363E-03 0.5988791547 0.0134594193 78950.7771
42 -154.2976983881 0.355E-03 0.5986487439 0.0134565255 80673.8578
43 -154.2977782436 0.356E-03 0.5997752822 0.0134628081 82345.0205
44 -154.2978164084 0.350E-03 0.6000682753 0.0134677674 82818.3635
45 -154.2977599120 0.343E-03 0.5996030517 0.0134616714 84216.2022
46 -154.2978035522 0.338E-03 0.6001635507 0.0134636140 84507.2520
47 -154.2977753662 0.332E-03 0.6000643574 0.0134586811 86373.3120
48 -154.2978108020 0.327E-03 0.6001501685 0.0134640798 87998.3324
49 -154.2978766408 0.327E-03 0.6009770174 0.0134666568 88284.3738
50 -154.2979138065 0.322E-03 0.6011246920 0.0134744328 90022.6171
51 -154.2979715417 0.321E-03 0.6015262415 0.0134822201 91289.6032
52 -154.2979501540 0.316E-03 0.6014674034 0.0134767402 92451.2197
53 -154.2980660471 0.302E-03 0.6023529423 0.0134948093 93237.6805
54 -154.2980857287 0.297E-03 0.6026974894 0.0134936548 94377.7055
55 -154.2980485109 0.294E-03 0.6024570513 0.0134874000 95786.7672
56 -154.2980337625 0.289E-03 0.6021643894 0.0134882673 96153.3255
57 -154.2980422753 0.284E-03 0.6019553582 0.0134959372 96442.8681
58 -154.2980675720 0.281E-03 0.6021367524 0.0134996181 97881.0245
59 -154.2980321989 0.278E-03 0.6022651300 0.0134899135 98074.1338
60 -154.2980116774 0.274E-03 0.6020067147 0.0134899983 98984.8178
61 -154.2979789539 0.272E-03 0.6016809514 0.0134860656 99541.5007
62 -154.2979902624 0.267E-03 0.6018077178 0.0134860793 **********
63 -154.2979716744 0.264E-03 0.6016188122 0.0134828220 **********
64 -154.2980015511 0.262E-03 0.6021246943 0.0134837467 **********
65 -154.2980612361 0.265E-03 0.6024399744 0.0134945021 **********
66 -154.2980270620 0.263E-03 0.6021884887 0.0134891065 **********
67 -154.2980221877 0.259E-03 0.6021673803 0.0134874786 **********
68 -154.2980801339 0.262E-03 0.6025679770 0.0134957061 **********
69 -154.2980826726 0.258E-03 0.6027615217 0.0134936150 **********
70 -154.2980416594 0.257E-03 0.6022873175 0.0134911019 **********
71 -154.2980787545 0.257E-03 0.6026676242 0.0134961907 **********
72 -154.2980863157 0.253E-03 0.6026258606 0.0134982232 **********
73 -154.2980845123 0.250E-03 0.6026084992 0.0134979095 **********
74 -154.2980611828 0.247E-03 0.6024596675 0.0134948318 **********
75 -154.2980177278 0.248E-03 0.6021759931 0.0134883948 **********
76 -154.2980214313 0.245E-03 0.6023336784 0.0134867592 **********
77 -154.2980857801 0.246E-03 0.6027849986 0.0134973035 **********
78 -154.2980576848 0.245E-03 0.6026846394 0.0134912180 **********
79 -154.2980609682 0.242E-03 0.6027460164 0.0134903418 **********
80 -154.2980561733 0.239E-03 0.6026209218 0.0134901702 **********
81 -154.2980551885 0.236E-03 0.6026338220 0.0134907560 **********
82 -154.2980888228 0.235E-03 0.6031166537 0.0134911011 **********
83 -154.2980488071 0.236E-03 0.6028216237 0.0134843388 **********
84 -154.2980794087 0.235E-03 0.6029321723 0.0134912626 **********
86 -154.2980892903 0.231E-03 0.6029097949 0.0134936772 **********
87 -154.2980557537 0.231E-03 0.6026724133 0.0134876381 **********
88 -154.2980344585 0.229E-03 0.6025001934 0.0134849815 **********
89 -154.2979952084 0.230E-03 0.6021065778 0.0134801110 **********
90 -154.2980394256 0.232E-03 0.6027734694 0.0134810371 **********
91 -154.2980638418 0.230E-03 0.6030549408 0.0134834426 **********
92 -154.2980874452 0.232E-03 0.6032109922 0.0134891231 **********
93 -154.2980724155 0.230E-03 0.6030706573 0.0134869459 **********
94 -154.2980880551 0.228E-03 0.6032569701 0.0134875008 **********
95 -154.2980889939 0.225E-03 0.6032192717 0.0134883879 **********
96 -154.2981295718 0.227E-03 0.6035658305 0.0134926335 **********
97 -154.2981397087 0.225E-03 0.6037063713 0.0134935457 **********
98 -154.2981794554 0.226E-03 0.6041207452 0.0134976524 **********
99 -154.2981618258 0.224E-03 0.6039767608 0.0134954634 **********
100 -154.2981467607 0.222E-03 0.6038368201 0.0134928820 **********
101 -154.2981288428 0.221E-03 0.6036698258 0.0134905012 **********
102 -154.2981338617 0.219E-03 0.6040085452 0.0134883395 **********
103 -154.2981325816 0.217E-03 0.6038976466 0.0134903510 **********
104 -154.2981204247 0.215E-03 0.6037481628 0.0134897971 **********
105 -154.2981170759 0.213E-03 0.6037363661 0.0134895180 **********
106 -154.2980563852 0.199E-03 0.6033429421 0.0134779693 **********
107 -154.2980596571 0.197E-03 0.6033008791 0.0134796733 **********
108 -154.2980353946 0.197E-03 0.6029984382 0.0134783218 **********
109 -154.2980891728 0.202E-03 0.6036164013 0.0134833984 **********
111 -154.2980950843 0.199E-03 0.6037562072 0.0134818958 **********
113 -154.2981527728 0.201E-03 0.6042191331 0.0134885482 **********
115 -154.2981196441 0.205E-03 0.6040332947 0.0134834349 **********
116 -154.2980960756 0.204E-03 0.6038554683 0.0134800675 **********
118 -154.2981340563 0.203E-03 0.6042266113 0.0134820415 **********
120 -154.2981440306 0.200E-03 0.6042171424 0.0134850098 **********
122 -154.2981709635 0.198E-03 0.6044869173 0.0134869490 **********
123 -154.2981805040 0.196E-03 0.6045641959 0.0134875396 **********
124 -154.2981513157 0.197E-03 0.6043292418 0.0134835916 **********
125 -154.2981274347 0.197E-03 0.6040759078 0.0134815844 **********
126 -154.2981242067 0.195E-03 0.6039456792 0.0134830614 **********
127 -154.2980467107 0.195E-03 0.6031899733 0.0134764975 **********
128 -154.2980062357 0.198E-03 0.6027958161 0.0134714753 **********
129 -154.2980193322 0.197E-03 0.6028172849 0.0134748143 **********
130 -154.2980263281 0.196E-03 0.6028766624 0.0134749717 **********
131 -154.2980437772 0.195E-03 0.6030955812 0.0134760270 **********
132 -154.2980541913 0.194E-03 0.6031963819 0.0134769240 **********
133 -154.2980285809 0.194E-03 0.6029453552 0.0134738154 **********
134 -154.2980101661 0.193E-03 0.6028080518 0.0134706179 **********
135 -154.2980159349 0.192E-03 0.6028512836 0.0134717105 **********
137 -154.2980066525 0.191E-03 0.6027934237 0.0134698862 **********
139 -154.2979974777 0.189E-03 0.6026720868 0.0134694992 **********
140 -154.2979992543 0.188E-03 0.6026836298 0.0134703399 **********
141 -154.2980036522 0.187E-03 0.6026163179 0.0134727468 **********
142 -154.2980043286 0.185E-03 0.6026115517 0.0134722202 **********
143 -154.2979877436 0.185E-03 0.6024674421 0.0134708530 **********
144 -154.2979914485 0.184E-03 0.6026505183 0.0134685254 **********
146 -154.2979823941 0.181E-03 0.6025582102 0.0134672564 **********
147 -154.2979742069 0.180E-03 0.6025050670 0.0134654056 **********
148 -154.2979217331 0.176E-03 0.6018738457 0.0134638745 **********
149 -154.2979469774 0.177E-03 0.6020877577 0.0134673780 **********
150 -154.2979518214 0.176E-03 0.6021130899 0.0134681419 **********
151 -154.2979377375 0.175E-03 0.6019968172 0.0134663687 **********
152 -154.2979439911 0.174E-03 0.6020117686 0.0134690548 **********
153 -154.2979315680 0.173E-03 0.6019058368 0.0134673727 **********
154 -154.2979345107 0.172E-03 0.6019226951 0.0134677537 **********
155 -154.2979529289 0.172E-03 0.6021619635 0.0134690118 **********
156 -154.2979327083 0.172E-03 0.6020845472 0.0134648864 **********
157 -154.2979234090 0.171E-03 0.6020167430 0.0134628989 **********
158 -154.2979334970 0.170E-03 0.6021026562 0.0134637050 **********
159 -154.2979552192 0.171E-03 0.6023829779 0.0134648045 **********
162 -154.2979282713 0.169E-03 0.6020730105 0.0134628555 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 58.444016 GB ] [ VIRT MEM : 64.627224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 634459.900283 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 16372888
.. >>>>> [ RES MEM : 58.444016 GB ] [ VIRT MEM : 64.627224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 634459.935767 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 16372888
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 16701832
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.21333090
# PT2 -0.08459737 0.00016871
# rPT2 -0.08347358 0.00016647
#
# E+PT2 -154.29792827 0.00016871
# E+rPT2 -154.29680448 0.00016647
# ============ =============================
N_det = 16701832
N_states = 1
N_sop = 1244240
* State 1
< S^2 > = 1.576468936495381E-013
E = -154.213330900188
Variance = 0.602073010497668
PT norm = 0.116029545619819
PT2 = -8.459737113893558E-002
rPT2 = -8.347357841823391E-002
E+PT2 = -154.297928271327 +/- 1.687071506769178E-004
E+rPT2 = -154.296804478606 +/- 1.664660424095029E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.511002678294
Vee = 148.499614697589
Vecp = 0.000000000000000E+000
T = 153.929710919780
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0862 -154.32784090
-0.0879 -154.34500315
-0.0904 -154.34644949
-0.0956 -154.34026101
-0.1143 -154.32193218
-0.1532 -154.31418997
-0.2053 -154.31194449
=========== ===================
Wall time: 176:17:42
Reference in New Issue Copy Permalink