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CBD/CBD_CIPSI/D4h/AVTZ/2singlet/CBD_D4h.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 15/03/2021 05:27:07
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.226:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000961 s ] [ CPU TIME: 0.141901 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002949 s ] [ CPU TIME: 0.263558 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018478 s ] [ CPU TIME: 1.233383 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024918 s ] [ CPU TIME: 1.632029 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051723 s ] [ CPU TIME: 3.273575 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055148 s ] [ CPU TIME: 3.485309 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062009 s ] [ CPU TIME: 3.826212 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068470 s ] [ CPU TIME: 4.145824 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072699 s ] [ CPU TIME: 4.427364 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074072 s ] [ CPU TIME: 4.523825 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.190105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221999 s ] [ CPU TIME: 13.434877 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225066 s ] [ CPU TIME: 13.621558 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228406 s ] [ CPU TIME: 13.852242 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230906 s ] [ CPU TIME: 14.024194 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7891.16544100000 s
wall time : 125.334752082825 s ( x 62.9607136876554 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.372425 GB ] [ VIRT MEM : 12.836117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.581813 s ] [ CPU TIME: 7898.078038 s ] <<<<< ..
Buffers : 527.9827 MB / core
26.87500 % in 129.941190004349 s 12702.1865310669 MB
37.18750 % in 237.013056993484 s 12781.6792335510 MB
61.25000 % in 331.829709053040 s 12781.7110481262 MB
82.18750 % in 407.072292089462 s 12781.7142333984 MB
96.87500 % in 464.473270177841 s 12781.7158546448 MB
Molecular integrals provided:
Size of MO map 12781.7158546448 MB
Number of MO integrals: 730632651
cpu time : 31618.7043450000 s
wall time : 475.564797163010 s ( x 66.4866376435387 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 600.989058 s ] [ CPU TIME: 39515.361358 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 600.990524 s ] [ CPU TIME: 39515.456909 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 3
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.029546 s ] [ CPU TIME: 39517.140188 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.030107 s ] [ CPU TIME: 39517.178771 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 20.796291 GB ] [ VIRT MEM : 28.682858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.155273 s ] [ CPU TIME: 39522.564009 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.205997 s ] [ CPU TIME: 39525.973637 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.206535 s ] [ CPU TIME: 39526.011221 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 20.796688 GB ] [ VIRT MEM : 28.690475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.208278 s ] [ CPU TIME: 39526.130449 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.214663 s ] [ CPU TIME: 39526.561717 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.215250 s ] [ CPU TIME: 39526.602024 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.216603 s ] [ CPU TIME: 39526.694243 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.217204 s ] [ CPU TIME: 39526.735325 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.237898 s ] [ CPU TIME: 39528.143326 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.239692 s ] [ CPU TIME: 39528.266058 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.281665 s ] [ CPU TIME: 39530.238401 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.282244 s ] [ CPU TIME: 39530.279429 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.308411 s ] [ CPU TIME: 39532.111354 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.321966 s ] [ CPU TIME: 39533.058571 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.469068 s ] [ CPU TIME: 42254.308216 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.469702 s ] [ CPU TIME: 42254.354457 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.470314 s ] [ CPU TIME: 42254.397952 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.471436 s ] [ CPU TIME: 42254.477572 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.471709 s ] [ CPU TIME: 42254.497702 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.472370 s ] [ CPU TIME: 42254.544467 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.495747 s ] [ CPU TIME: 42256.209900 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.496380 s ] [ CPU TIME: 42256.255355 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.498139 s ] [ CPU TIME: 42256.374496 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.506991 s ] [ CPU TIME: 42257.001600 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.508447 s ] [ CPU TIME: 42257.104548 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.509503 s ] [ CPU TIME: 42257.179331 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.510467 s ] [ CPU TIME: 42257.247433 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.511061 s ] [ CPU TIME: 42257.289320 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 639.511350 s ] [ CPU TIME: 42257.310266 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 5241
* Number of threads for diagonalization 72
* Memory(Gb) 0.1903770118951797E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.6745325102 0.000000 0.239E-21 -153.6423008521 0.000000 0.233E-20 -153.5326609616 0.000000 0.957E-10
2 -153.6745325102 0.000000 0.157E-22 -153.6423008521 0.000000 0.195E-20 -153.5326609616 0.000000 0.180E-09
3 -153.6745325102 0.000000 0.879E-21 -153.6423008521 0.000000 0.174E-20 -153.5326609616 0.000000 0.493E-09
4 -153.6745325102 0.000000 0.919E-21 -153.6423008521 0.000000 0.140E-20 -153.5326609616 0.000000 0.161E-08
5 -153.6745325102 0.000000 0.820E-22 -153.6423008521 0.000000 0.250E-21 -153.5326609616 0.000000 0.485E-09
6 -153.6745325102 0.000000 0.913E-22 -153.6423008521 0.000000 0.107E-20 -153.5326609616 0.000000 0.179E-09
7 -153.6745325102 0.000000 0.150E-21 -153.6423008521 0.000000 0.269E-21 -153.5326609617 0.000000 0.225E-09
8 -153.6745325102 0.000000 0.322E-21 -153.6423008521 0.000000 0.215E-21 -153.5326609617 0.000000 0.165E-09
9 -153.6745325102 0.000000 0.578E-20 -153.6423008521 0.000000 0.818E-21 -153.5326609617 0.000000 0.132E-09
10 -153.6745325102 0.000000 0.942E-21 -153.6423008521 0.000000 0.125E-20 -153.5326609617 0.000000 0.823E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 23.055946 GB ] [ VIRT MEM : 31.051167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.198551 s ] [ CPU TIME: 42593.929085 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.054222 GB ] [ VIRT MEM : 31.048813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.199942 s ] [ CPU TIME: 42594.028724 s ] <<<<< ..
* Energy of state 1 -153.6745325101695
* S^2 of state 1 0.7750952850389872E-24
* Energy of state 2 -153.6423008521246
* S^2 of state 2 0.2200837764299789E-21
* Energy of state 3 -153.5326609616731
* S^2 of state 3 0.2702524291416669E-09
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.706265 s ] [ CPU TIME: 42620.689417 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 1.980706 1.000000 2.161731
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.707249 s ] [ CPU TIME: 42620.757476 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.711307 s ] [ CPU TIME: 42621.036711 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.711689 s ] [ CPU TIME: 42621.063476 s ] <<<<< ..
* Number of generators 2093
.. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.711988 s ] [ CPU TIME: 42621.083777 s ] <<<<< ..
* Number of selectors 2093
* Number of comb teeth 3
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6745325101695
* PT2 Energy denominator -153.6423008521246
* PT2 Energy denominator -153.5326609616731
.. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.743852 s ] [ CPU TIME: 42623.329667 s ] <<<<< ..
* Number of generators 696
.. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.744139 s ] [ CPU TIME: 42623.351173 s ] <<<<< ..
* Number of selectors 696
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 696
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508511689305306
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128 129 130
131 132 133 134 135 136
137 138 139 140 141 142
143 144 145 146 147 148
149 150 151 152 153 154
155 156 157 158 159 160
161 162 163 164 165 166
167 168 169 170 171 172
173 174 175 176 177 178
179 180 181 182 183 184
185 186 187 188 189 190
191 192 193 194 195 196
197 198 199 200 201 202
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 23.136017 GB ] [ VIRT MEM : 31.165668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 644.802717 s ] [ CPU TIME: 42626.848752 s ] <<<<< ..
3 -154.3960609577 0.244 2.2592576894 0.3513263079 94.9263
8 -154.5332926590 0.846E-01 2.4093633441 0.4532362721 101.4553
318 -154.6022987529 0.408E-02 2.4871070467 0.4986120873 102.5879
323 -154.6021682666 0.403E-02 2.4869947631 0.4983958419 104.1822
363 -154.6027525680 0.371E-02 2.4875558672 0.4989285197 106.1984
370 -154.6026433240 0.366E-02 2.4874630478 0.4987386234 107.8644
383 -154.6022886917 0.357E-02 2.4871536562 0.4981825202 111.8363
386 -154.6024487728 0.355E-02 2.4872997506 0.4983854705 113.3254
398 -154.6033383607 0.348E-02 2.4881079987 0.4995402894 114.4653
407 -154.6040379641 0.343E-02 2.4887430216 0.5004530526 117.5726
439 -154.6045856289 0.325E-02 2.4892542736 0.5010619287 120.2033
453 -154.6045907245 0.318E-02 2.4892661986 0.5010140417 121.3104
455 -154.6045914269 0.317E-02 2.4892678422 0.5010074412 122.9198
463 -154.6045941756 0.314E-02 2.4892742749 0.5009816097 124.4744
476 -154.6044841472 0.308E-02 2.4891814663 0.5007852898 125.6114
477 -154.6045987640 0.308E-02 2.4892850128 0.5009384894 126.8448
485 -154.6050499751 0.304E-02 2.4896944418 0.5015281550 128.4483
511 -154.6048217993 0.294E-02 2.4895001598 0.5011345998 129.4896
522 -154.6047160712 0.290E-02 2.4894093679 0.5009579853 130.9038
527 -154.6044066872 0.288E-02 2.4891330012 0.5005210310 132.3993
537 -154.6032680495 0.296E-02 2.4883539185 0.4993681425 133.5603
543 -154.6036852100 0.294E-02 2.4887285951 0.4999174279 135.3170
565 -154.6043044520 0.286E-02 2.4892837314 0.5006912059 136.8992
573 -154.6043106796 0.283E-02 2.4892887073 0.5006747485 138.1969
595 -154.6039611886 0.276E-02 2.4889727396 0.5001319468 140.4143
605 -154.6041540892 0.273E-02 2.4891455329 0.5003674890 141.7881
609 -154.6041580066 0.272E-02 2.4891487815 0.5003618729 143.3063
633 -154.6036647758 0.265E-02 2.4887035907 0.4996249366 144.6717
641 -154.6038480794 0.263E-02 2.4888679564 0.4998555109 145.9632
669 -154.6040484975 0.255E-02 2.4890465617 0.5000634214 147.9628
677 -154.6043782457 0.253E-02 2.4893426927 0.5004961959 149.0616
690 -154.6041487121 0.250E-02 2.4891355443 0.5001544047 150.0976
695 -154.6030677235 0.00 2.4889045439 0.4980304952 150.9202
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 795.798335 s ] [ CPU TIME: 53449.307603 s ] <<<<< ..
* Number of generators 828
.. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 795.798624 s ] [ CPU TIME: 53449.328789 s ] <<<<< ..
* Number of selectors 828
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 828
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508606447279453
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2901138390 0.240 2.0668745976 0.2840671119 816.3306
827 -154.4944911350 0.00 2.4029294931 0.4021658685 816.3487
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1612.188440 s ] [ CPU TIME: 112030.664876 s ] <<<<< ..
* Number of generators 609
.. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1612.188722 s ] [ CPU TIME: 112030.685553 s ] <<<<< ..
* Number of selectors 609
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 609
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508449235185981
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2175427744 0.189 2.2492939234 0.3048069884 148.6293
605 -154.3470894988 0.00 2.3254366410 0.3967223965 148.6425
========== ================= =========== =============== =============== =================
n_d = 9077
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 1.980706 1.000000 2.161731
.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1760.870453 s ] [ CPU TIME: 122686.724456 s ] <<<<< ..
* Number of generators 2093
.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1760.870737 s ] [ CPU TIME: 122686.745431 s ] <<<<< ..
* Number of selectors 2093
* Number of comb teeth 3
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.113848 1.028219 0.8731495
# Total weight 2.206205 1.028219 1.887514
* Correlation ratio 0.5355456950135232E-01
Summary at N_det = 5241
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.67453251 -153.64230085 -153.53266096
# Excit. (au) 0.00000000 0.03223166 0.14187155
# Excit. (eV) 0.00000000 0.87706843 3.86052298
# PT2 -0.92853521 0.00000000 -0.85219028 0.00000000 -0.81442854 0.00000000
# rPT2 -0.61983732 0.00000000 -0.60776710 0.00000000 -0.58309979 0.00000000
#
# E+PT2 -154.60306772 0.00000000 -154.49449114 0.00000000 -154.34708950 0.00000000
# E+rPT2 -154.29436983 0.00000000 -154.25006795 0.00000000 -154.11576075 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.10857659 0.00000000 0.25597822 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.95452061 0.00000000 6.96552500 0.00000000
# ============ ============================= ============================= =============================
N_det = 5241
N_states = 3
N_sop = 2621
* State 1
< S^2 > = 7.750952850389872E-025
E = -153.674532510169
Variance = 2.48890454393947
PT norm = 0.705712756894358
PT2 = -0.928535213310952
rPT2 = -0.619837323912462
E+PT2 = -154.603067723480 +/- 0.000000000000000E+000
E+rPT2 = -154.294369834082 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.200837764299789E-022
E = -153.642300852125
Variance = 2.40292949312417
PT norm = 0.634165489854779
PT2 = -0.852190282915375
rPT2 = -0.607767099489590
E+PT2 = -154.494491135040 +/- 0.000000000000000E+000
E+rPT2 = -154.250067951614 +/- 0.000000000000000E+000
* State 3
< S^2 > = 2.702524291416669E-010
E = -153.532660961673
Variance = 2.32543664103006
PT norm = 0.629859029065923
PT2 = -0.814428537124819
rPT2 = -0.583099790744445
E+PT2 = -154.347089498798 +/- 0.000000000000000E+000
E+rPT2 = -154.115760752418 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 3.223165804487849E-002 0.877068431466194
Delta E = 0.141871548496340 3.86052297825047
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.108576588440455 2.95452061401328
Delta E = 0.255978224682472 6.96552500337262
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.430188246774946E-002 1.20551609578654
Delta E = 0.178609081664348 4.86020256490834
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1760.888558 s ] [ CPU TIME: 122688.000582 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -557.366801226987
Vee = 150.413621734762
Vecp = 0.000000000000000E+000
T = 153.828827375011
State 2
---------
Vnn = 99.4498196070447
Ven = -555.711427824537
Vee = 149.360129493219
Vecp = 0.000000000000000E+000
T = 153.259177872149
State 3
---------
Vnn = 99.4498196070447
Ven = -551.141792247950
Vee = 145.286672846080
Vecp = 0.000000000000000E+000
T = 152.872638833152
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1761.104708 s ] [ CPU TIME: 122703.265364 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1761.108171 s ] [ CPU TIME: 122703.496451 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1761.123244 s ] [ CPU TIME: 122704.556455 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1761.152009 s ] [ CPU TIME: 122706.550379 s ] <<<<< ..
* Number of unique alpha determinants 4233
* Number of unique beta determinants 4233
.. >>>>> [ RES MEM : 23.400238 GB ] [ VIRT MEM : 31.364273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1761.642434 s ] [ CPU TIME: 122741.726211 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 14329
* Number of threads for diagonalization 72
* Memory(Gb) 0.3844656795263290E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.6744043557 0.000117 0.329E+00 -153.6423038469 0.000002 0.234E+00 -153.5326805447 0.000015 0.234E+00
2 -153.9240391446 0.002270 0.162E-01 -153.8700995339 0.000041 0.183E-01 -153.7497517352 0.000210 0.160E-01
3 -153.9418368927 0.000403 0.520E-03 -153.8843684797 0.000008 0.674E-03 -153.7648323144 0.000019 0.489E-02
4 -153.9427461579 0.000016 0.378E-04 -153.8853855517 0.000001 0.966E-04 -153.7710410040 0.000061 0.131E-02
5 -153.9428210720 0.000002 0.950E-05 -153.8855255711 0.000000 0.189E-04 -153.7730155616 0.000024 0.318E-03
6 -153.9428406358 0.000001 0.326E-05 -153.8855661676 0.000000 0.728E-05 -153.7733001416 0.000014 0.546E-04
7 -153.9428473813 0.000000 0.132E-05 -153.8855794809 0.000000 0.352E-05 -153.7733773671 0.000006 0.188E-04
8 -153.9428495581 0.000000 0.432E-06 -153.8855865906 0.000000 0.137E-05 -153.7734136347 0.000006 0.170E-04
9 -153.9428503964 0.000000 0.136E-06 -153.8855892751 0.000000 0.367E-06 -153.7734358353 0.000002 0.851E-05
10 -153.9428506283 0.000000 0.444E-07 -153.8855900970 0.000000 0.145E-06 -153.7734452797 0.000002 0.400E-05
11 -153.9428507137 0.000000 0.126E-07 -153.8855903928 0.000000 0.561E-07 -153.7734491123 0.000001 0.150E-05
12 -153.9428507382 0.000000 0.370E-08 -153.8855905011 0.000000 0.223E-07 -153.7734505648 0.000000 0.474E-06
13 -153.9428507457 0.000000 0.138E-08 -153.8855905430 0.000000 0.558E-08 -153.7734513388 0.000000 0.199E-06
14 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06
1 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06
2 -153.9428507491 0.000000 0.125E-09 -153.8855905576 0.000000 0.598E-09 -153.7734518044 0.000000 0.484E-07
3 -153.9428507494 0.000000 0.531E-10 -153.8855905592 0.000000 0.353E-09 -153.7734518928 0.000001 0.340E-06
4 -153.9428507495 0.000000 0.207E-10 -153.8855905599 0.000000 0.123E-09 -153.7734519619 0.000001 0.143E-05
5 -153.9428507495 0.000000 0.723E-11 -153.8855905601 0.000000 0.425E-10 -153.7734519987 0.000001 0.193E-05
6 -153.9428507495 0.000000 0.199E-11 -153.8855905602 0.000000 0.120E-10 -153.7734519856 0.000001 0.140E-05
7 -153.9428507495 0.000000 0.587E-12 -153.8855905602 0.000000 0.389E-11 -153.7734519491 0.000000 0.436E-06
8 -153.9428507495 0.000000 0.178E-12 -153.8855905602 0.000000 0.140E-11 -153.7734519366 0.000000 0.489E-07
9 -153.9428507495 -0.000000 0.564E-13 -153.8855905602 0.000000 0.542E-12 -153.7734519370 0.000000 0.344E-08
10 -153.9428507495 -0.000000 0.175E-13 -153.8855905602 0.000000 0.201E-12 -153.7734519378 0.000000 0.250E-09
11 -153.9428507495 -0.000000 0.741E-14 -153.8855905602 0.000000 0.986E-13 -153.7734519382 0.000000 0.215E-09
12 -153.9428507495 -0.000000 0.316E-14 -153.8855905602 0.000000 0.332E-13 -153.7734519383 0.000000 0.137E-09
13 -153.9428507495 -0.000000 0.691E-15 -153.8855905602 0.000000 0.980E-14 -153.7734519384 0.000000 0.452E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 23.434460 GB ] [ VIRT MEM : 31.380363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1774.034762 s ] [ CPU TIME: 123631.668146 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.424870 GB ] [ VIRT MEM : 31.370743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1774.036657 s ] [ CPU TIME: 123631.805074 s ] <<<<< ..
* Energy of state 1 -153.9428507495311
* S^2 of state 1 -0.2616480712655473E-13
* Energy of state 2 -153.8855905602176
* S^2 of state 2 0.1688811204981001E-14
* Energy of state 3 -153.7734519384116
* S^2 of state 3 0.8400216519264935E-10
* Saved determinants 14329
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.113848 1.028219 0.8731495
# Total weight 2.263973 1.028219 1.755845
.. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1774.845824 s ] [ CPU TIME: 123667.544522 s ] <<<<< ..
* Number of generators 11083
.. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1774.846160 s ] [ CPU TIME: 123667.568882 s ] <<<<< ..
* Number of selectors 11083
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9428507495311
* PT2 Energy denominator -153.8855905602176
* PT2 Energy denominator -153.7734519384116
.. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1774.882466 s ] [ CPU TIME: 123670.139711 s ] <<<<< ..
* Number of generators 4554
.. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1774.882977 s ] [ CPU TIME: 123670.176435 s ] <<<<< ..
* Number of selectors 4554
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 4554
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4733786567300558
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4093737740 0.590E-03 1.8482862410 0.1337366640 225.4702
20 -154.4093828336 0.166E-03 1.8457749430 0.1338699343 231.8643
22 -154.4093106295 0.144E-03 1.8454429295 0.1338527230 235.5930
23 -154.4093110187 0.138E-03 1.8454730293 0.1338506274 238.3962
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2016.025112 s ] [ CPU TIME: 140959.620729 s ] <<<<< ..
* Number of generators 2169
.. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2016.025402 s ] [ CPU TIME: 140959.642457 s ] <<<<< ..
* Number of selectors 2169
* Number of comb teeth 58
* pt2_n_tasks_max 1
* Number of tasks 2169
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4732071184739470
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3512978756 0.476E-03 1.8335688002 0.1351007226 929.1796
1027 -154.3512400065 0.00 1.8324981879 0.1351242127 929.2067
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2945.279541 s ] [ CPU TIME: 207627.335183 s ] <<<<< ..
* Number of generators 4373
.. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2945.279854 s ] [ CPU TIME: 207627.356466 s ] <<<<< ..
* Number of selectors 4373
* Number of comb teeth 71
* pt2_n_tasks_max 1
* Number of tasks 4373
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4733657230064273
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2171905099 0.330E-03 1.7432080633 0.1299091839 234.9111
24 -154.2170670237 0.784E-04 1.7416991673 0.1299244225 253.5561
========== ================= =========== =============== =============== =================
n_d = 24818
Using pt2-matching weight in selection
# PT2 weight 1.113848 1.028219 0.8731495
# Total weight 2.263973 1.028219 1.755845
.. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3198.900007 s ] [ CPU TIME: 225806.952346 s ] <<<<< ..
* Number of generators 11083
.. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3198.900312 s ] [ CPU TIME: 225806.974823 s ] <<<<< ..
* Number of selectors 11083
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.189272 1.085161 0.7748624
# Total weight 2.417278 1.085161 1.558197
* Correlation ratio 0.4244507924354355
Summary at N_det = 14329
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.94285075 -153.88559056 -153.77345194
# Excit. (au) 0.00000000 0.05726019 0.16939881
# Excit. (eV) 0.00000000 1.55812972 4.60957824
# PT2 -0.46646027 0.00013772 -0.46564945 0.00000000 -0.44370783 0.00006775
# rPT2 -0.41139482 0.00012146 -0.41021894 0.00000000 -0.39268031 0.00005995
#
# E+PT2 -154.40931102 0.00013772 -154.35124001 0.00000000 -154.21715977 0.00006775
# E+rPT2 -154.35424556 0.00012146 -154.29580950 0.00000000 -154.16613225 0.00005995
# Excit. (au) 0.00000000 0.00019476 0.05807101 0.00013772 0.19215125 0.00015348
# Excit. (eV) 0.00000000 0.00529979 1.58019335 0.00374752 5.22870382 0.00417638
# ============ ============================= ============================= =============================
N_det = 14329
N_states = 3
N_sop = 3695
* State 1
< S^2 > = -2.616480712655473E-014
E = -153.942850749531
Variance = 1.84547302929832
PT norm = 0.365856020063819
PT2 = -0.466460269148058
rPT2 = -0.411394815039011
E+PT2 = -154.409311018679 +/- 1.377185863385770E-004
E+rPT2 = -154.354245564570 +/- 1.214609605608441E-004
* State 2
< S^2 > = 1.688811204981001E-015
E = -153.885590560218
Variance = 1.83249818789992
PT norm = 0.367592454623279
PT2 = -0.465649446265462
rPT2 = -0.410218935564351
E+PT2 = -154.351240006483 +/- 0.000000000000000E+000
E+rPT2 = -154.295809495782 +/- 0.000000000000000E+000
* State 3
< S^2 > = 8.400216519264935E-011
E = -153.773451938412
Variance = 1.74210348916898
PT norm = 0.360481245144200
PT2 = -0.443707832576692
rPT2 = -0.392680310975814
E+PT2 = -154.217159770988 +/- 6.774518492851306E-005
E+rPT2 = -154.166132249387 +/- 5.995431752998083E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.726018931355270E-002 1.55812972316747
Delta E = 0.169398811119549 4.60957823994008
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.807101219614902E-002 1.58019334623165
Delta E = 0.192151247690915 5.22870381603971
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.843606878821106E-002 1.59012704595477
Delta E = 0.188113315182761 5.11882603294950
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.410863348914
Vee = 149.973342699748
Vecp = 0.000000000000000E+000
T = 154.044850292590
State 2
---------
Vnn = 99.4498196070447
Ven = -556.987469856824
Vee = 149.757021035558
Vecp = 0.000000000000000E+000
T = 153.895038654003
State 3
---------
Vnn = 99.4498196070447
Ven = -551.910827929002
Vee = 145.308294790424
Vecp = 0.000000000000000E+000
T = 153.379261593122
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6198 -154.47241995
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.6078 -154.39079417 0.08162578 2.22115149
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5831 -154.27000763 0.20241232 5.50792200
=========== =================== =================== ===================
* Number of unique alpha determinants 7672
* Number of unique beta determinants 7672
.. >>>>> [ RES MEM : 24.069546 GB ] [ VIRT MEM : 31.881401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3200.108940 s ] [ CPU TIME: 225879.572071 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 35752
* Number of threads for diagonalization 72
* Memory(Gb) 0.8255163207650185E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8855949996 0.000003 0.469E-01 -153.7734523349 0.000000 0.388E-01 -153.7228828938 1.007379 0.181E+02
2 -153.9978828027 0.000009 0.369E-02 -153.8661484122 0.000012 0.246E-02 -153.8770393373 0.220958 0.212E+00
3 -154.0331864890 0.129876 0.205E-01 -154.0004376327 0.000002 0.313E-03 -153.8679043912 0.000002 0.249E-03
4 -154.0433083122 0.134657 0.246E-02 -154.0007559804 0.000000 0.111E-04 -153.8681344027 0.000000 0.115E-04
5 -154.0438361613 0.098717 0.330E-02 -154.0007759902 0.000000 0.152E-05 -153.8681643544 0.000000 0.421E-05
6 -154.0432168389 0.035391 0.181E-02 -154.0007787859 0.000000 0.369E-06 -153.8681828858 0.000000 0.265E-05
7 -154.0449258108 0.004637 0.616E-03 -154.0007795625 0.000000 0.150E-06 -153.8681886272 0.000000 0.582E-06
8 -154.0456370504 0.000830 0.179E-03 -154.0007798785 0.000000 0.390E-07 -153.8681894551 0.000000 0.173E-06
9 -154.0458704280 0.000122 0.325E-04 -154.0007799669 0.000000 0.119E-07 -153.8681897512 0.000000 0.353E-07
10 -154.0459246954 0.000023 0.666E-05 -154.0007799937 0.000000 0.445E-08 -153.8681898401 0.000000 0.214E-07
11 -154.0459366893 0.000010 0.238E-05 -154.0007800046 0.000000 0.153E-08 -153.8681898786 0.000000 0.930E-08
12 -154.0459419950 0.000004 0.874E-06 -154.0007800080 0.000000 0.573E-09 -153.8681898985 0.000000 0.297E-08
13 -154.0459439030 0.000001 0.349E-06 -154.0007800091 0.000000 0.148E-09 -153.8681899038 0.000000 0.950E-09
14 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09
1 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09
2 -154.0459446104 0.000000 0.224E-07 -154.0007800095 0.000000 0.129E-10 -153.8681899066 0.000000 0.184E-09
3 -154.0459446524 0.000000 0.723E-08 -154.0007800095 0.000000 0.560E-11 -153.8681899071 0.000000 0.116E-09
4 -154.0459446676 0.000000 0.240E-08 -154.0007800096 0.000000 0.168E-11 -153.8681899074 0.000000 0.525E-10
5 -154.0459446728 0.000000 0.994E-09 -154.0007800096 0.000000 0.579E-12 -153.8681899075 0.000000 0.241E-10
6 -154.0459446747 0.000000 0.284E-09 -154.0007800096 0.000000 0.177E-12 -153.8681899075 0.000000 0.835E-11
7 -154.0459446752 0.000000 0.621E-10 -154.0007800096 0.000000 0.567E-13 -153.8681899076 0.000000 0.352E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.115028 GB ] [ VIRT MEM : 31.918221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3223.018299 s ] [ CPU TIME: 227238.654158 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.089973 GB ] [ VIRT MEM : 31.892727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3223.021992 s ] [ CPU TIME: 227238.901480 s ] <<<<< ..
* Energy of state 1 -154.0459446752363
* S^2 of state 1 0.2251491648547040E-09
* Energy of state 2 -154.0007800095682
* S^2 of state 2 0.4998947162909438E-14
* Energy of state 3 -153.8681899075624
* S^2 of state 3 0.1288708514279914E-11
* Saved determinants 35752
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.189272 1.085161 0.7748624
# Total weight 2.406044 1.085161 1.552795
.. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3224.376940 s ] [ CPU TIME: 227288.373955 s ] <<<<< ..
* Number of generators 32328
.. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3224.377311 s ] [ CPU TIME: 227288.400925 s ] <<<<< ..
* Number of selectors 32328
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -154.0459446752363
* PT2 Energy denominator -154.0007800095682
* PT2 Energy denominator -153.8681899075624
.. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3224.431014 s ] [ CPU TIME: 227292.203074 s ] <<<<< ..
* Number of generators 14445
.. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3224.431333 s ] [ CPU TIME: 227292.226626 s ] <<<<< ..
* Number of selectors 14445
* Number of comb teeth 98
* pt2_n_tasks_max 2
* Number of tasks 14729
* Number of fragmented tasks 284
* Number of threads for PT2 72
* Memory (Gb) 0.9980325220152736
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3918870109 0.118E-02 1.5401524586 0.0867700530 263.6883
7 -154.3920817046 0.623E-03 1.5431135325 0.0867172110 265.5863
8 -154.3918361409 0.564E-03 1.5416951000 0.0866773085 286.2220
9 -154.3917156206 0.495E-03 1.5410067366 0.0866560255 318.5867
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3543.202500 s ] [ CPU TIME: 250164.582597 s ] <<<<< ..
* Number of generators 5820
.. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3543.202799 s ] [ CPU TIME: 250164.604492 s ] <<<<< ..
* Number of selectors 5820
* Number of comb teeth 90
* pt2_n_tasks_max 1
* Number of tasks 5820
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9973730869591236
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3325844504 0.662E-03 1.5029088105 0.0813147491 1229.2423
1838 -154.3322537211 0.00 1.5008252119 0.0812930384 1229.3167
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4772.600313 s ] [ CPU TIME: 338278.982131 s ] <<<<< ..
* Number of generators 12089
.. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4772.600636 s ] [ CPU TIME: 338279.005669 s ] <<<<< ..
* Number of selectors 12089
* Number of comb teeth 99
* pt2_n_tasks_max 2
* Number of tasks 12349
* Number of fragmented tasks 260
* Number of threads for PT2 72
* Memory (Gb) 0.9978634231910110
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2004332723 0.941E-03 1.4682036125 0.0844140314 241.4789
7 -154.2009846476 0.543E-03 1.4721426233 0.0844577387 312.2908
12 -154.2016633519 0.398E-03 1.4751034697 0.0846236164 333.3873
13 -154.2014704384 0.396E-03 1.4741038384 0.0845869150 335.9747
14 -154.2014682310 0.379E-03 1.4741093239 0.0845856660 348.2550
========== ================= =========== =============== =============== =================
n_d = 61924
Using pt2-matching weight in selection
# PT2 weight 1.189272 1.085161 0.7748624
# Total weight 2.406044 1.085161 1.552795
.. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5127.978982 s ] [ CPU TIME: 363767.582758 s ] <<<<< ..
* Number of generators 32328
.. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5127.979347 s ] [ CPU TIME: 363767.609584 s ] <<<<< ..
* Number of selectors 32328
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.310148 1.029022 0.7417454
# Total weight 2.650592 1.029022 1.486430
* Correlation ratio 0.5609151926787148
Summary at N_det = 35752
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.04594468 -154.00078001 -153.86818991
# Excit. (au) 0.00000000 0.04516467 0.17775477
# Excit. (eV) 0.00000000 1.22899363 4.83695549
# PT2 -0.34577095 0.00049499 -0.33147371 0.00000000 -0.33327832 0.00037906
# rPT2 -0.31819724 0.00045552 -0.30655308 0.00000000 -0.30728631 0.00034950
#
# E+PT2 -154.39171562 0.00049499 -154.33225372 0.00000000 -154.20146823 0.00037906
# E+rPT2 -154.36414191 0.00045552 -154.30733309 0.00000000 -154.17547621 0.00034950
# Excit. (au) 0.00000000 0.00070002 0.05946190 0.00049499 0.19024739 0.00062346
# Excit. (eV) 0.00000000 0.01904857 1.61804133 0.01346938 5.17689718 0.01696528
# ============ ============================= ============================= =============================
N_det = 35752
N_states = 3
N_sop = 6094
* State 1
< S^2 > = 2.251491648547040E-010
E = -154.045944675236
Variance = 1.54100673663837
PT norm = 0.294373955193577
PT2 = -0.345770945314328
rPT2 = -0.318197237397550
E+PT2 = -154.391715620551 +/- 4.949902378288357E-004
E+rPT2 = -154.364141912634 +/- 4.555169494438299E-004
* State 2
< S^2 > = 4.998947162909438E-015
E = -154.000780009568
Variance = 1.50082521193577
PT norm = 0.285119340622505
PT2 = -0.331473711495515
rPT2 = -0.306553080177891
E+PT2 = -154.332253721064 +/- 0.000000000000000E+000
E+rPT2 = -154.307333089746 +/- 0.000000000000000E+000
* State 3
< S^2 > = 1.288708514279914E-012
E = -153.868189907562
Variance = 1.47410932391807
PT norm = 0.290836149739167
PT2 = -0.333278323470001
rPT2 = -0.307286306577009
E+PT2 = -154.201468231032 +/- 3.790644793064907E-004
E+rPT2 = -154.175476214139 +/- 3.495016495158088E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.516466566806798E-002 1.22899363166586
Delta E = 0.177754767673889 4.83695548805775
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.946189948688130E-002 1.61804133198312
Delta E = 0.190247389518216 5.17689717615359
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.680882288774569E-002 1.54584741232426
Delta E = 0.188665698494447 5.13385715434181
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.326714164650
Vee = 149.759108887056
Vecp = 0.000000000000000E+000
T = 154.071840995313
State 2
---------
Vnn = 99.4498196070447
Ven = -557.192514629184
Vee = 149.704157582014
Vecp = 0.000000000000000E+000
T = 154.037757430557
State 3
---------
Vnn = 99.4498196070447
Ven = -552.201457205294
Vee = 145.300251537925
Vecp = 0.000000000000000E+000
T = 153.583196152763
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4114 -154.39793024
-0.6198 -154.44585448
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4102 -154.34140982 0.05652043 1.53799971
-0.6078 -154.37075616 0.07509832 2.04353021
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3927 -154.20910003 0.18883021 5.13833380
-0.5831 -154.24848755 0.19736694 5.37063008
=========== =================== =================== ===================
* Number of unique alpha determinants 13784
* Number of unique beta determinants 13784
.. >>>>> [ RES MEM : 23.998032 GB ] [ VIRT MEM : 31.503590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5130.673765 s ] [ CPU TIME: 363886.227805 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 79345
* Number of threads for diagonalization 72
* Memory(Gb) 0.1682568080723286
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0007800253 0.000000 0.230E-01 -153.8649079373 0.103905 0.206E+00 -153.7349776877 0.084264 0.106E+00
2 -154.0970182706 0.009271 0.185E-01 -154.0712382683 0.000003 0.123E-02 -153.9199621101 0.004835 0.112E-01
3 -154.1193248514 0.000953 0.962E-03 -154.0724730382 0.000000 0.192E-03 -153.9291040962 0.000490 0.543E-03
4 -154.1209363519 0.000282 0.136E-03 -154.0726499008 0.000000 0.554E-05 -153.9298365909 0.000070 0.428E-04
5 -154.1211058840 0.000064 0.239E-04 -154.0726612464 0.000000 0.633E-06 -153.9298912526 0.000019 0.117E-04
6 -154.1211298411 0.000081 0.317E-05 -154.0726624972 0.000000 0.119E-06 -153.9299077824 0.000004 0.153E-05
7 -154.1211329121 0.000022 0.275E-05 -154.0726627746 0.000000 0.430E-07 -153.9299110802 0.000002 0.716E-06
8 -154.1211357008 0.000001 0.362E-06 -154.0726628645 0.000000 0.928E-08 -153.9299123252 0.000002 0.324E-06
9 -154.1211363760 0.000000 0.718E-07 -154.0726628874 0.000000 0.172E-08 -153.9299132037 0.000002 0.189E-06
10 -154.1211365077 0.000000 0.213E-07 -154.0726628914 0.000000 0.521E-09 -153.9299135142 0.000001 0.652E-07
11 -154.1211365532 0.000000 0.596E-08 -154.0726628925 0.000000 0.157E-09 -153.9299135879 0.000001 0.334E-07
12 -154.1211365671 0.000000 0.163E-08 -154.0726628928 0.000000 0.487E-10 -153.9299136143 0.000000 0.335E-07
13 -154.1211365706 0.000000 0.464E-09 -154.0726628930 0.000000 0.124E-10 -153.9299136452 0.000000 0.503E-08
14 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08
1 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08
2 -154.1211365718 0.000000 0.412E-10 -154.0726628930 0.000000 0.121E-11 -153.9299136539 0.000000 0.392E-09
3 -154.1211365719 0.000000 0.142E-10 -154.0726628930 0.000000 0.589E-12 -153.9299136550 0.000000 0.860E-09
4 -154.1211365719 0.000000 0.352E-11 -154.0726628930 0.000000 0.202E-12 -153.9299136557 0.000000 0.220E-08
5 -154.1211365719 0.000000 0.945E-12 -154.0726628930 0.000000 0.701E-13 -153.9299136560 0.000000 0.252E-08
6 -154.1211365719 0.000000 0.272E-12 -154.0726628930 0.000000 0.193E-13 -153.9299136560 0.000000 0.246E-08
7 -154.1211365719 0.000000 0.869E-13 -154.0726628930 0.000000 0.541E-14 -153.9299136560 0.000000 0.223E-08
8 -154.1211365719 0.000000 0.252E-13 -154.0726628930 -0.000000 0.143E-14 -153.9299136558 0.000000 0.178E-08
9 -154.1211365719 -0.000000 0.730E-14 -154.0726628930 -0.000000 0.327E-15 -153.9299136556 0.000000 0.107E-08
10 -154.1211365719 -0.000000 0.234E-14 -154.0726628930 -0.000000 0.935E-16 -153.9299136554 0.000000 0.509E-09
11 -154.1211365719 -0.000000 0.450E-15 -154.0726628930 -0.000000 0.240E-16 -153.9299136553 0.000000 0.187E-09
12 -154.1211365719 -0.000000 0.723E-16 -154.0726628930 -0.000000 0.583E-17 -153.9299136552 0.000000 0.458E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.093357 GB ] [ VIRT MEM : 31.593506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5197.168452 s ] [ CPU TIME: 366622.404961 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.040184 GB ] [ VIRT MEM : 31.539787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5197.176771 s ] [ CPU TIME: 366622.985736 s ] <<<<< ..
* Energy of state 1 -154.1211365719080
* S^2 of state 1 -0.1526872221692203E-13
* Energy of state 2 -154.0726628929986
* S^2 of state 2 -0.1753322697066696E-15
* Energy of state 3 -153.9299136552161
* S^2 of state 3 0.1686219574125963E-09
* Saved determinants 79345
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.310148 1.029022 0.7417454
# Total weight 2.655494 1.029022 1.483484
.. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5199.783154 s ] [ CPU TIME: 366693.800200 s ] <<<<< ..
* Number of generators 75492
.. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5199.783619 s ] [ CPU TIME: 366693.834133 s ] <<<<< ..
* Number of selectors 75492
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -154.1211365719080
* PT2 Energy denominator -154.0726628929986
* PT2 Energy denominator -153.9299136552161
.. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5199.896284 s ] [ CPU TIME: 366701.812562 s ] <<<<< ..
* Number of generators 36888
.. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5199.896653 s ] [ CPU TIME: 366701.839555 s ] <<<<< ..
* Number of selectors 36888
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 41759
* Number of fragmented tasks 4185
* Number of threads for PT2 72
* Memory (Gb) 2.065797193944454
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3834116084 0.195E-02 1.2791176639 0.0590228492 327.7954
5 -154.3839576899 0.918E-03 1.2834474865 0.0590809862 423.5198
8 -154.3840148201 0.593E-03 1.2853075129 0.0590305919 463.1037
9 -154.3843350319 0.606E-03 1.2864826876 0.0591187670 495.1237
10 -154.3844704566 0.533E-03 1.2870307001 0.0591502394 499.4057
11 -154.3844136460 0.432E-03 1.2874207309 0.0591092910 501.0807
12 -154.3843814372 0.370E-03 1.2882145834 0.0590592876 520.3421
13 -154.3845489102 0.388E-03 1.2890476146 0.0591036396 528.8454
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5784.387054 s ] [ CPU TIME: 408633.475416 s ] <<<<< ..
* Number of generators 12887
.. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5784.387378 s ] [ CPU TIME: 408633.499591 s ] <<<<< ..
* Number of selectors 12887
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 13185
* Number of fragmented tasks 298
* Number of threads for PT2 72
* Memory (Gb) 2.063994171060622
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3251923190 0.703E-03 1.2518793382 0.0557572673 883.8328
71 -154.3256192824 0.816E-04 1.2567171335 0.0557239165 940.2107
80 -154.3256189395 0.697E-04 1.2566350625 0.0557261626 947.3295
82 -154.3256027256 0.689E-04 1.2565404858 0.0557235446 956.4398
84 -154.3256019776 0.674E-04 1.2565134153 0.0557239602 965.3428
86 -154.3256020185 0.650E-04 1.2565452175 0.0557228783 969.0647
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6762.693987 s ] [ CPU TIME: 478805.357683 s ] <<<<< ..
* Number of generators 25807
.. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6762.694334 s ] [ CPU TIME: 478805.383404 s ] <<<<< ..
* Number of selectors 25807
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 26375
* Number of fragmented tasks 284
* Number of threads for PT2 72
* Memory (Gb) 2.064961690045893
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1937025595 0.165E-02 1.2655387869 0.0608948997 300.7558
6 -154.1936670227 0.571E-03 1.2637164074 0.0609676160 343.7323
8 -154.1935738786 0.451E-03 1.2632047883 0.0609540783 378.8477
9 -154.1934353270 0.469E-03 1.2624557509 0.0609381392 444.2615
12 -154.1930024998 0.381E-03 1.2604825691 0.0608412449 465.9229
========== ================= =========== =============== =============== =================
n_d = 137429
Using pt2-matching weight in selection
# PT2 weight 1.310148 1.029022 0.7417454
# Total weight 2.655494 1.029022 1.483484
.. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7229.456260 s ] [ CPU TIME: 512289.017487 s ] <<<<< ..
* Number of generators 75492
.. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7229.456850 s ] [ CPU TIME: 512289.058919 s ] <<<<< ..
* Number of selectors 75492
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 1.240800 0.9098437 0.8857915
# Total weight 2.514934 0.9098437 1.771575
* Correlation ratio 0.6594798588208385
Summary at N_det = 79345
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.12113657 -154.07266289 -153.92991366
# Excit. (au) 0.00000000 0.04847368 0.19122292
# Excit. (eV) 0.00000000 1.31903650 5.20344263
# PT2 -0.26341234 0.00038775 -0.25293913 0.00006502 -0.26308884 0.00038094
# rPT2 -0.24871252 0.00036611 -0.23958856 0.00006158 -0.24800020 0.00035909
#
# E+PT2 -154.38454891 0.00038775 -154.32560202 0.00006502 -154.19300250 0.00038094
# E+rPT2 -154.36984909 0.00036611 -154.31225145 0.00006158 -154.17791386 0.00035909
# Excit. (au) 0.00000000 0.00054836 0.05894689 0.00039316 0.19154641 0.00054357
# Excit. (eV) 0.00000000 0.01492157 1.60402725 0.01069844 5.21224535 0.01479117
# ============ ============================= ============================= =============================
N_det = 79345
N_states = 3
N_sop = 10545
* State 1
< S^2 > = -1.526872221692203E-014
E = -154.121136571908
Variance = 1.28904761457721
PT norm = 0.243112401200336
PT2 = -0.263412338300520
rPT2 = -0.248712522974314
E+PT2 = -154.384548910209 +/- 3.877473418559634E-004
E+rPT2 = -154.369849094882 +/- 3.661089692752253E-004
* State 2
< S^2 > = -1.753322697066696E-016
E = -154.072662892999
Variance = 1.25654521754935
PT norm = 0.236056938697516
PT2 = -0.252939125511294
rPT2 = -0.239588561267953
E+PT2 = -154.325602018510 +/- 6.501555410937010E-005
E+rPT2 = -154.312251454267 +/- 6.158392078574325E-005
* State 3
< S^2 > = 1.686219574125963E-010
E = -153.929913655216
Variance = 1.26048256914540
PT norm = 0.246660180932097
PT2 = -0.263088844588662
rPT2 = -0.248000203483805
E+PT2 = -154.193002499805 +/- 3.809397597835143E-004
E+rPT2 = -154.177913858700 +/- 3.590921465677941E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.847367890940291E-002 1.31903650346717
Delta E = 0.191222916691885 5.20344263301067
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.894689169862882E-002 1.60402725078361
Delta E = 0.191546410403743 5.21224534871501
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.759764061573946E-002 1.56731224439840
Delta E = 0.191935236182388 5.22282584120210
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.391189203486
Vee = 149.688657259365
Vecp = 0.000000000000000E+000
T = 154.131575765168
State 2
---------
Vnn = 99.4498196070447
Ven = -557.210406163423
Vee = 149.609322144128
Vecp = 0.000000000000000E+000
T = 154.078601519252
State 3
---------
Vnn = 99.4498196070447
Ven = -552.193169964086
Vee = 145.190283798739
Vecp = 0.000000000000000E+000
T = 153.623152903086
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3182 -154.39027730
-0.4114 -154.39420844
-0.6198 -154.42935582
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3066 -154.32984859 0.06042870 1.64434942
-0.4102 -154.33625449 0.05795395 1.57700803
-0.6078 -154.35893672 0.07041910 1.91620201
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3073 -154.18811079 0.20216651 5.50123296
-0.3927 -154.19952702 0.19468143 5.29755354
-0.5831 -154.23278182 0.19657400 5.34905299
=========== =================== =================== ===================
* Number of unique beta determinants 26770
* Number of unique alpha determinants 26770
.. >>>>> [ RES MEM : 25.067440 GB ] [ VIRT MEM : 32.151199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7234.033233 s ] [ CPU TIME: 512603.700129 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 176515
* Number of threads for diagonalization 72
* Memory(Gb) 0.3563853465020657
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0726362807 0.000008 0.134E-01 -153.7743075243 0.095198 0.114E+00 -153.6520839645 1.044738 0.119E+04
2 -154.1213088368 0.000001 0.581E-03 -153.9700913211 0.006697 0.109E-01 -153.8743388937 0.276610 0.304E+00
3 -154.1414883853 0.092471 0.356E-01 -154.1222420976 0.000000 0.122E-03 -153.9813908989 0.001096 0.939E-03
4 -154.1736185623 0.093928 0.141E-02 -154.1223431788 0.000000 0.588E-05 -153.9827772439 0.000315 0.228E-03
5 -154.1761062135 0.081328 0.122E-02 -154.1223537813 0.000000 0.522E-06 -153.9830586740 0.000103 0.307E-04
6 -154.1759625000 0.063551 0.892E-03 -154.1223547832 0.000000 0.617E-07 -153.9831117783 0.000043 0.911E-05
7 -154.1754826668 0.021480 0.187E-02 -154.1223549324 0.000000 0.133E-07 -153.9831292900 0.000031 0.384E-05
8 -154.1766500993 0.001837 0.277E-03 -154.1223549643 0.000000 0.513E-08 -153.9831374714 0.000025 0.922E-06
9 -154.1771201462 0.000182 0.434E-04 -154.1223549765 0.000000 0.106E-08 -153.9831396889 0.000023 0.242E-06
10 -154.1771891503 0.000036 0.107E-04 -154.1223549796 0.000000 0.235E-09 -153.9831401439 0.000022 0.120E-06
11 -154.1772075223 0.000005 0.163E-05 -154.1223549802 0.000000 0.678E-10 -153.9831401009 0.000017 0.214E-06
12 -154.1772111411 0.000001 0.291E-06 -154.1223549804 0.000000 0.189E-10 -153.9831399369 0.000003 0.415E-06
13 -154.1772117803 0.000000 0.646E-07 -154.1223549805 0.000000 0.573E-11 -153.9831403068 0.000000 0.923E-07
14 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07
1 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07
2 -154.1772119743 0.000000 0.798E-08 -154.1223549805 0.000000 0.652E-12 -153.9831404512 0.000000 0.470E-08
3 -154.1772119969 0.000000 0.371E-08 -154.1223549805 0.000000 0.257E-12 -153.9831404602 0.000000 0.150E-08
4 -154.1772120052 0.000000 0.114E-08 -154.1223549805 0.000000 0.768E-13 -153.9831404633 0.000000 0.589E-09
5 -154.1772120074 0.000000 0.300E-09 -154.1223549805 0.000000 0.225E-13 -153.9831404644 0.000000 0.287E-09
6 -154.1772120079 0.000000 0.669E-10 -154.1223549805 0.000000 0.615E-14 -153.9831404648 0.000000 0.159E-09
7 -154.1772120081 0.000000 0.167E-10 -154.1223549805 0.000000 0.177E-14 -153.9831404651 0.000000 0.208E-09
8 -154.1772120081 0.000000 0.526E-11 -154.1223549805 0.000000 0.476E-15 -153.9831404652 0.000000 0.189E-09
9 -154.1772120081 0.000000 0.114E-11 -154.1223549805 0.000000 0.145E-15 -153.9831404652 0.000000 0.173E-09
10 -154.1772120081 0.000000 0.231E-12 -154.1223549805 0.000000 0.434E-16 -153.9831404652 0.000000 0.162E-09
11 -154.1772120081 0.000000 0.296E-13 -154.1223549805 0.000000 0.992E-17 -153.9831404652 0.000000 0.149E-09
12 -154.1772120081 0.000000 0.636E-14 -154.1223549805 0.000000 0.207E-17 -153.9831404652 0.000000 0.129E-09
13 -154.1772120081 0.000000 0.173E-14 -154.1223549805 0.000000 0.418E-18 -153.9831404652 0.000000 0.109E-09
14 -154.1772120081 0.000000 0.558E-15 -154.1223549805 0.000000 0.994E-19 -153.9831404652 0.000000 0.756E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.485756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7354.205665 s ] [ CPU TIME: 520709.949257 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.283073 GB ] [ VIRT MEM : 32.367096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7354.223784 s ] [ CPU TIME: 520711.251427 s ] <<<<< ..
* Energy of state 1 -154.1772120080919
* S^2 of state 1 0.1358573292727270E-11
* Energy of state 2 -154.1223549805050
* S^2 of state 2 0.5726482322114014E-16
* Energy of state 3 -153.9831404651910
* S^2 of state 3 0.4162298987875662E-09
* Saved determinants 176515
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.240800 0.9098437 0.8857915
# Total weight 2.517077 0.9098437 1.771606
.. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7359.523582 s ] [ CPU TIME: 520815.400706 s ] <<<<< ..
* Number of generators 171591
.. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7359.524305 s ] [ CPU TIME: 520815.452345 s ] <<<<< ..
* Number of selectors 171591
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.1772120080919
* PT2 Energy denominator -154.1223549805050
* PT2 Energy denominator -153.9831404651910
.. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7359.833951 s ] [ CPU TIME: 520837.376784 s ] <<<<< ..
* Number of generators 87823
.. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7359.834442 s ] [ CPU TIME: 520837.412453 s ] <<<<< ..
* Number of selectors 87823
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 102663
* Number of fragmented tasks 6250
* Number of threads for PT2 72
* Memory (Gb) 4.445961062647402
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3810310245 0.173E-02 1.0772647297 0.0419764644 428.9929
4 -154.3805219376 0.129E-02 1.0724457323 0.0419466142 520.0939
5 -154.3802111442 0.105E-02 1.0692505114 0.0419353970 559.4811
6 -154.3808171976 0.104E-02 1.0726068019 0.0420562227 627.1765
7 -154.3808133952 0.919E-03 1.0724907019 0.0420586931 709.5479
9 -154.3800980989 0.753E-03 1.0700502634 0.0418598438 887.2193
15 -154.3801452160 0.681E-03 1.0709127578 0.0418372053 930.3529
16 -154.3800854739 0.606E-03 1.0706586219 0.0418189166 960.5275
18 -154.3802203615 0.544E-03 1.0707754379 0.0418647277 980.7649
19 -154.3803884273 0.495E-03 1.0713781348 0.0419153771 1080.4250
20 -154.3802550898 0.488E-03 1.0708921420 0.0418814465 1121.9275
22 -154.3804094344 0.459E-03 1.0714952074 0.0419243688 1259.9529
27 -154.3803686963 0.369E-03 1.0714751991 0.0419134884 1282.9139
28 -154.3804915350 0.377E-03 1.0721791985 0.0419350479 1369.1756
30 -154.3807802647 0.413E-03 1.0736767529 0.0419938628 1399.2182
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8760.251789 s ] [ CPU TIME: 621299.989952 s ] <<<<< ..
* Number of generators 27176
.. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8760.252168 s ] [ CPU TIME: 621300.017810 s ] <<<<< ..
* Number of selectors 27176
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 27828
* Number of fragmented tasks 326
* Number of threads for PT2 72
* Memory (Gb) 4.441367199718952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3211536126 0.171E-02 1.0543195014 0.0407691233 937.2071
33 -154.3221766197 0.210E-03 1.0617617766 0.0408991825 939.4380
35 -154.3222063402 0.216E-03 1.0617486621 0.0409099345 958.9871
36 -154.3222657071 0.218E-03 1.0621203607 0.0409196852 978.9660
39 -154.3222433208 0.205E-03 1.0618106261 0.0409220338 983.4149
40 -154.3221742847 0.210E-03 1.0611962365 0.0409166481 988.0285
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9752.977258 s ] [ CPU TIME: 692504.290221 s ] <<<<< ..
* Number of generators 56901
.. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9752.977682 s ] [ CPU TIME: 692504.321261 s ] <<<<< ..
* Number of selectors 56901
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 63033
* Number of fragmented tasks 4844
* Number of threads for PT2 72
* Memory (Gb) 4.443621167056262
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1890956611 0.215E-02 1.0610760867 0.0438532858 325.4970
4 -154.1893479113 0.156E-02 1.0606480902 0.0439583385 347.4159
5 -154.1895431827 0.120E-02 1.0626080086 0.0439485773 440.3313
6 -154.1896354147 0.937E-03 1.0629818024 0.0439697772 443.9300
7 -154.1903717977 0.108E-02 1.0675217222 0.0441026799 471.9919
8 -154.1899894835 0.100E-02 1.0651463814 0.0440329134 576.6717
11 -154.1908303900 0.797E-03 1.0689400998 0.0442341204 581.4408
12 -154.1908846544 0.743E-03 1.0691159932 0.0442509631 657.0153
13 -154.1907593825 0.648E-03 1.0686880930 0.0442122768 679.7607
14 -154.1906209238 0.602E-03 1.0678205778 0.0441876880 829.4856
18 -154.1903264152 0.511E-03 1.0668953618 0.0441062754 831.7910
20 -154.1903281943 0.445E-03 1.0672935763 0.0440896959 852.5081
22 -154.1901491300 0.403E-03 1.0667282509 0.0440405293 924.3361
27 -154.1900339041 0.347E-03 1.0666151474 0.0439982609 1015.3864
29 -154.1900414451 0.311E-03 1.0667709759 0.0439935169 1125.9554
========== ================= =========== =============== =============== =================
n_d = 305732
Using pt2-matching weight in selection
# PT2 weight 1.240800 0.9098437 0.8857915
# Total weight 2.517077 0.9098437 1.771606
.. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10880.078970 s ] [ CPU TIME: 773365.588272 s ] <<<<< ..
* Number of generators 171591
.. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10880.079643 s ] [ CPU TIME: 773365.637881 s ] <<<<< ..
* Number of selectors 171591
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.164432 0.8080664 1.062769
# Total weight 2.362158 0.8080664 2.125566
* Correlation ratio 0.7336603559084930
Summary at N_det = 176515
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.17721201 -154.12235498 -153.98314047
# Excit. (au) 0.00000000 0.05485703 0.19407154
# Excit. (eV) 0.00000000 1.49273634 5.28095773
# PT2 -0.20341068 0.00037678 -0.19981930 0.00021045 -0.20690098 0.00031062
# rPT2 -0.19521967 0.00036161 -0.19196475 0.00020218 -0.19818225 0.00029753
#
# E+PT2 -154.38062269 0.00037678 -154.32217428 0.00021045 -154.19004145 0.00031062
# E+rPT2 -154.37243168 0.00036161 -154.31431973 0.00020218 -154.18132271 0.00029753
# Excit. (au) 0.00000000 0.00053284 0.05844840 0.00043157 0.19058124 0.00048831
# Excit. (eV) 0.00000000 0.01449944 1.59046268 0.01174357 5.18598179 0.01328752
# ============ ============================= ============================= =============================
N_det = 176515
N_states = 3
N_sop = 20100
* State 1
< S^2 > = 1.358573292727270E-012
E = -154.177212008092
Variance = 1.07297353264251
PT norm = 0.204836301847984
PT2 = -0.203410679854669
rPT2 = -0.195219670386081
E+PT2 = -154.380622687947 +/- 3.767778369089285E-004
E+rPT2 = -154.372431678478 +/- 3.616056206227417E-004
* State 2
< S^2 > = 5.726482322114014E-017
E = -154.122354980505
Variance = 1.06119623654173
PT norm = 0.202278639650604
PT2 = -0.199819304155984
rPT2 = -0.191964750038927
E+PT2 = -154.322174284661 +/- 2.104504532689842E-004
E+rPT2 = -154.314319730544 +/- 2.021780069148016E-004
* State 3
< S^2 > = 4.162298987875662E-010
E = -153.983140465191
Variance = 1.06677097594162
PT norm = 0.209746315699040
PT2 = -0.206900979920125
rPT2 = -0.198182245924971
E+PT2 = -154.190041445111 +/- 3.106161880180328E-004
E+rPT2 = -154.181322711116 +/- 2.975269318967534E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.485702758699063E-002 1.49273633623278
Delta E = 0.194071542900986 5.28095773066934
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.844840328567574E-002 1.59046268485765
Delta E = 0.190581242835530 5.18598179119103
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.811194793415098E-002 1.58130726483522
Delta E = 0.191108967362084 5.20034191260044
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.386521508844
Vee = 149.599203495463
Vecp = 0.000000000000000E+000
T = 154.160286398245
State 2
---------
Vnn = 99.4498196070447
Ven = -557.211809455465
Vee = 149.535728812700
Vecp = 0.000000000000000E+000
T = 154.103906055215
State 3
---------
Vnn = 99.4498196070447
Ven = -552.173132642564
Vee = 145.105683540113
Vecp = 0.000000000000000E+000
T = 153.634489030216
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2487 -154.38185670
-0.3182 -154.38611453
-0.4114 -154.39023649
-0.6198 -154.41772001
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2396 -154.32265666 0.05920004 1.61091581
-0.3066 -154.32650256 0.05961197 1.62212503
-0.4102 -154.33220804 0.05802845 1.57903522
-0.6078 -154.35078100 0.06693901 1.82150393
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2480 -154.19488356 0.18697313 5.08780006
-0.3073 -154.19159795 0.19451658 5.29306778
-0.3927 -154.19708600 0.19315049 5.25589460
-0.5831 -154.22278867 0.19493135 5.30435421
=========== =================== =================== ===================
* Number of unique beta determinants 53557
* Number of unique alpha determinants 53557
.. >>>>> [ RES MEM : 27.896214 GB ] [ VIRT MEM : 34.031357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10894.965250 s ] [ CPU TIME: 774417.361430 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 395155
* Number of threads for diagonalization 72
* Memory(Gb) 0.7685884013772011
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.1222511075 0.000038 0.825E-02 -153.9452772996 0.112769 0.163E+00 -153.7932162196 0.100964 0.127E+00
2 -154.1881072689 0.012886 0.173E-01 -154.1557477922 0.000002 0.358E-03 -154.0108370283 0.006580 0.104E-01
3 -154.2104337279 0.002354 0.126E-02 -154.1565444810 0.000000 0.642E-04 -154.0246411652 0.000976 0.112E-02
4 -154.2128873384 0.000663 0.143E-03 -154.1566165749 0.000000 0.689E-05 -154.0263315771 0.000254 0.279E-03
5 -154.2131764446 0.000181 0.315E-04 -154.1566274418 0.000000 0.979E-06 -154.0267409950 0.000068 0.455E-04
6 -154.2132266170 0.000059 0.896E-05 -154.1566291438 0.000000 0.119E-06 -154.0268309101 0.000022 0.115E-04
7 -154.2132418529 0.000019 0.187E-05 -154.1566294221 0.000000 0.166E-07 -154.0268576747 0.000013 0.551E-05
8 -154.2132455604 0.000009 0.452E-06 -154.1566294686 0.000000 0.538E-08 -154.0268704354 0.000009 0.223E-05
9 -154.2132462491 0.000005 0.335E-06 -154.1566294813 0.000000 0.161E-08 -154.0268758781 0.000008 0.994E-06
10 -154.2132465112 0.000002 0.163E-06 -154.1566294858 0.000000 0.362E-09 -154.0268772963 0.000008 0.657E-06
11 -154.2132466571 0.000000 0.289E-07 -154.1566294869 0.000000 0.916E-10 -154.0268775075 0.000007 0.513E-06
12 -154.2132467042 0.000000 0.391E-08 -154.1566294871 0.000000 0.254E-10 -154.0268774627 0.000006 0.288E-06
13 -154.2132467124 0.000000 0.838E-09 -154.1566294872 0.000000 0.741E-11 -154.0268774020 0.000005 0.142E-06
14 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07
1 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07
2 -154.2132467143 0.000000 0.609E-10 -154.1566294872 0.000000 0.829E-12 -154.0268773012 0.000003 0.174E-06
3 -154.2132467145 0.000000 0.184E-10 -154.1566294872 0.000000 0.316E-12 -154.0268772682 0.000000 0.362E-07
4 -154.2132467145 0.000000 0.536E-11 -154.1566294872 0.000000 0.939E-13 -154.0268773270 0.000000 0.316E-07
5 -154.2132467145 0.000000 0.189E-11 -154.1566294872 0.000000 0.261E-13 -154.0268773415 0.000000 0.270E-07
6 -154.2132467145 0.000000 0.544E-12 -154.1566294872 0.000000 0.731E-14 -154.0268773439 0.000000 0.198E-07
7 -154.2132467145 0.000000 0.156E-12 -154.1566294872 0.000000 0.200E-14 -154.0268773421 0.000000 0.137E-07
8 -154.2132467145 0.000000 0.438E-13 -154.1566294872 0.000000 0.481E-15 -154.0268773394 0.000000 0.851E-08
9 -154.2132467145 0.000000 0.104E-13 -154.1566294872 0.000000 0.137E-15 -154.0268773362 0.000000 0.329E-08
10 -154.2132467145 -0.000000 0.277E-14 -154.1566294872 0.000000 0.407E-16 -154.0268773347 0.000000 0.816E-09
11 -154.2132467145 -0.000000 0.677E-15 -154.1566294872 0.000000 0.101E-16 -154.0268773343 0.000000 0.162E-09
12 -154.2132467145 -0.000000 0.159E-15 -154.1566294872 0.000000 0.221E-17 -154.0268773343 0.000000 0.386E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.431175 GB ] [ VIRT MEM : 34.567348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11271.462559 s ] [ CPU TIME: 800579.576821 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.989758 GB ] [ VIRT MEM : 34.125443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11271.520089 s ] [ CPU TIME: 800583.709133 s ] <<<<< ..
* Energy of state 1 -154.2132467145308
* S^2 of state 1 -0.2206446785109824E-13
* Energy of state 2 -154.1566294872317
* S^2 of state 2 0.1446411681918217E-15
* Energy of state 3 -154.0268773342894
* S^2 of state 3 0.2494950194413462E-09
* Saved determinants 395155
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.164432 0.8080664 1.062769
# Total weight 2.360662 0.8080664 2.127276
.. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11282.880099 s ] [ CPU TIME: 800758.405809 s ] <<<<< ..
* Number of generators 387386
.. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11282.881305 s ] [ CPU TIME: 800758.492915 s ] <<<<< ..
* Number of selectors 387386
* Number of comb teeth 100
* pt2_n_tasks_max 39
* PT2 Energy denominator -154.2132467145308
* PT2 Energy denominator -154.1566294872317
* PT2 Energy denominator -154.0268773342894
.. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11283.476667 s ] [ CPU TIME: 800791.194150 s ] <<<<< ..
* Number of generators 192406
.. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11283.477433 s ] [ CPU TIME: 800791.249782 s ] <<<<< ..
* Number of selectors 192406
* Number of comb teeth 100
* pt2_n_tasks_max 20
* Number of tasks 223171
* Number of fragmented tasks 8031
* Number of threads for PT2 72
* Memory (Gb) 9.800784437432885
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3775580146 0.956E-03 0.9048148059 0.0324159108 740.1785
4 -154.3780255491 0.847E-03 0.9068387088 0.0325234347 756.5745
5 -154.3785263037 0.774E-03 0.9109514088 0.0325668547 963.5874
6 -154.3778947614 0.832E-03 0.9073026637 0.0324413636 1010.2806
7 -154.3780070703 0.741E-03 0.9076287140 0.0324814480 1118.3154
8 -154.3777417314 0.745E-03 0.9063796872 0.0324169349 1329.1365
9 -154.3782048104 0.814E-03 0.9094200320 0.0324981929 1391.8764
14 -154.3782524792 0.447E-03 0.9102141786 0.0324877164 1566.5984
18 -154.3783353678 0.321E-03 0.9116365629 0.0324741998 1585.6265
19 -154.3783232638 0.304E-03 0.9118436733 0.0324638861 1743.8500
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13029.883777 s ] [ CPU TIME: 926016.211720 s ] <<<<< ..
* Number of generators 54080
.. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13029.884230 s ] [ CPU TIME: 926016.244554 s ] <<<<< ..
* Number of selectors 54080
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 60144
* Number of fragmented tasks 4672
* Number of threads for PT2 72
* Memory (Gb) 9.790293967723846
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3182172346 0.138E-02 0.9009365472 0.0314468889 787.9171
12 -154.3206258780 0.737E-03 0.9110408367 0.0320257374 868.3322
15 -154.3201275353 0.594E-03 0.9088986841 0.0319082187 969.3239
20 -154.3200127405 0.429E-03 0.9084116199 0.0318773311 987.0949
22 -154.3198305354 0.402E-03 0.9075389550 0.0318364401 993.6979
23 -154.3198283067 0.384E-03 0.9073941615 0.0318400935 1004.1450
24 -154.3198800803 0.371E-03 0.9076163492 0.0318524038 1050.5719
25 -154.3198696576 0.358E-03 0.9075669156 0.0318488303 1055.8920
26 -154.3198141651 0.349E-03 0.9074029816 0.0318352255 1065.1889
27 -154.3198575631 0.338E-03 0.9075662493 0.0318464873 1133.8109
28 -154.3199055953 0.315E-03 0.9078643370 0.0318539683 1172.6619
29 -154.3199434319 0.306E-03 0.9081156903 0.0318608657 1228.2100
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14259.929631 s ] [ CPU TIME: 1014177.485652 s ] <<<<< ..
* Number of generators 141669
.. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14259.930294 s ] [ CPU TIME: 1014177.533056 s ] <<<<< ..
* Number of selectors 141669
* Number of comb teeth 100
* pt2_n_tasks_max 15
* Number of tasks 159209
* Number of fragmented tasks 6652
* Number of threads for PT2 72
* Memory (Gb) 9.796942016594112
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1868743358 0.218E-02 0.8727982406 0.0320450037 727.4551
4 -154.1875640305 0.162E-02 0.8770563711 0.0321300167 805.1639
7 -154.1873083281 0.876E-03 0.8757770660 0.0320647148 902.1750
8 -154.1869937086 0.821E-03 0.8738659805 0.0320037718 930.7559
9 -154.1869397594 0.744E-03 0.8738182120 0.0319866072 1085.8459
12 -154.1873784239 0.536E-03 0.8760492621 0.0320704718 1201.6809
14 -154.1873359542 0.433E-03 0.8760675311 0.0320539269 1275.2113
17 -154.1872814303 0.372E-03 0.8762124038 0.0320274990 1285.6119
18 -154.1872270474 0.355E-03 0.8759467944 0.0320201742 1299.8984
19 -154.1872425983 0.351E-03 0.8762071782 0.0320166570 1334.5413
20 -154.1870720403 0.361E-03 0.8755489903 0.0319730072 1500.1959
24 -154.1871648980 0.358E-03 0.8759862065 0.0319949891 1677.0824
27 -154.1869327357 0.351E-03 0.8745390659 0.0319590866 1807.6150
29 -154.1870719773 0.326E-03 0.8751304713 0.0319910332 1868.4079
33 -154.1870645419 0.265E-03 0.8752628448 0.0319821282 1911.7468
34 -154.1870388258 0.284E-03 0.8749944016 0.0319811317 1947.0559
36 -154.1870754370 0.286E-03 0.8754078383 0.0319795927 1966.9494
37 -154.1870826969 0.278E-03 0.8754318286 0.0319823958 2038.9400
40 -154.1871245369 0.262E-03 0.8756393201 0.0319908039 2042.9478
41 -154.1870559437 0.258E-03 0.8750174637 0.0319843718 2277.1585
========== ================= =========== =============== =============== =================
n_d = 684428
Using pt2-matching weight in selection
# PT2 weight 1.164432 0.8080664 1.062769
# Total weight 2.360662 0.8080664 2.127276
.. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16539.778855 s ] [ CPU TIME: 1177629.583840 s ] <<<<< ..
* Number of generators 387386
.. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16539.780043 s ] [ CPU TIME: 1177629.669650 s ] <<<<< ..
* Number of selectors 387386
* Number of comb teeth 100
* pt2_n_tasks_max 39
Using pt2-matching weight in selection
# PT2 weight 1.111048 0.8648452 1.040708
# Total weight 2.252437 0.8648452 2.083117
* Correlation ratio 0.7822398342729882
Summary at N_det = 395155
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.21324671 -154.15662949 -154.02687733
# Excit. (au) 0.00000000 0.05661723 0.18636938
# Excit. (eV) 0.00000000 1.54063383 5.07137113
# PT2 -0.16490970 0.00027531 -0.16339525 0.00028864 -0.16017861 0.00025804
# rPT2 -0.15973119 0.00026667 -0.15834748 0.00027972 -0.15521418 0.00025004
#
# E+PT2 -154.37815642 0.00027531 -154.32002474 0.00028864 -154.18705594 0.00025804
# E+rPT2 -154.37297790 0.00026667 -154.31497696 0.00027972 -154.18209152 0.00025004
# Excit. (au) 0.00000000 0.00038935 0.05813167 0.00039889 0.19110047 0.00037733
# Excit. (eV) 0.00000000 0.01059475 1.58184404 0.01085426 5.20011076 0.01026776
# ============ ============================= ============================= =============================
N_det = 395155
N_states = 3
N_sop = 40154
* State 1
< S^2 > = -2.206446785109824E-014
E = -154.213246714531
Variance = 0.911068813801539
PT norm = 0.180056046339523
PT2 = -0.164909701872914
rPT2 = -0.159731188033460
E+PT2 = -154.378156416404 +/- 2.753118905261598E-004
E+rPT2 = -154.372977902564 +/- 2.666665141834478E-004
* State 2
< S^2 > = 1.446411681918217E-016
E = -154.156629487232
Variance = 0.908525846034389
PT norm = 0.178543726727423
PT2 = -0.163395254990284
rPT2 = -0.158347475947957
E+PT2 = -154.320024742222 +/- 2.886413545106807E-004
E+rPT2 = -154.314976963180 +/- 2.797243404876318E-004
* State 3
< S^2 > = 2.494950194413462E-010
E = -154.026877334289
Variance = 0.875017463683371
PT norm = 0.178841750742791
PT2 = -0.160178609382432
rPT2 = -0.155214181297813
E+PT2 = -154.187055943672 +/- 2.580382648912551E-004
E+rPT2 = -154.182091515587 +/- 2.500408649008847E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.661722729911389E-002 1.54063382876728
Delta E = 0.186369380241388 5.07137112754315
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.813167418174348E-002 1.58184404358271
Delta E = 0.191100472731869 5.20011076184836
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.800093938461259E-002 1.57828656716316
Delta E = 0.190886386977013 5.19428518945771
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.356887237079
Vee = 149.521766942777
Vecp = 0.000000000000000E+000
T = 154.172053972727
State 2
---------
Vnn = 99.4498196070447
Ven = -557.203786271220
Vee = 149.474667550457
Vecp = 0.000000000000000E+000
T = 154.122669626486
State 3
---------
Vnn = 99.4498196070447
Ven = -552.207837092188
Vee = 145.070684429529
Vecp = 0.000000000000000E+000
T = 153.660455721325
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1952 -154.37543642
-0.2487 -154.37903948
-0.3182 -154.38297603
-0.4114 -154.38697134
-0.6198 -154.40959724
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1920 -154.31807273 0.05736369 1.56094619
-0.2396 -154.32057575 0.05846373 1.59087976
-0.3066 -154.32399524 0.05898078 1.60494950
-0.4102 -154.32910401 0.05786733 1.57465075
-0.6078 -154.34487565 0.06472159 1.76116492
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1982 -154.18486868 0.19056774 5.18561435
-0.2480 -154.18959232 0.18944716 5.15512181
-0.3073 -154.18969823 0.19327780 5.25935878
-0.3927 -154.19398462 0.19298672 5.25143818
-0.5831 -154.21470736 0.19488988 5.30322575
=========== =================== =================== ===================
* Number of unique beta determinants 113814
* Number of unique alpha determinants 113814
.. >>>>> [ RES MEM : 34.783810 GB ] [ VIRT MEM : 40.496075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16600.063668 s ] [ CPU TIME: 1181873.238523 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 924082
* Number of threads for diagonalization 72
* Memory(Gb) 1.745034810155630
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9613614961 0.125370 0.148E+00 -153.8328951315 0.098263 0.122E+00 -149.9827061469 0.860909 0.310E+05
2 -154.2204393668 0.008125 0.916E-02 -154.0409524139 0.006857 0.890E-02 -152.0765475236 0.750882 0.715E+04
3 -154.2370024420 0.001773 0.155E-02 -154.0557207477 0.001113 0.113E-02 -153.7504242346 0.057556 0.507E+00
4 -154.2392373545 0.000816 0.193E-03 -154.1284478008 0.005716 0.323E-01 -154.0576208552 0.000278 0.212E-03
5 -154.2396014812 0.000329 0.322E-04 -154.1715806601 0.000895 0.467E-02 -154.0580219937 0.000073 0.467E-04
6 -154.2396602995 0.000291 0.791E-05 -154.1789745127 0.000154 0.617E-03 -154.0581319965 0.000026 0.166E-04
7 -154.2396728540 0.000238 0.338E-05 -154.1803373425 0.000029 0.108E-03 -154.0581731366 0.000011 0.632E-05
8 -154.2396742326 0.000162 0.537E-05 -154.1805428886 0.000008 0.167E-04 -154.0581909740 0.000005 0.225E-05
9 -154.2396745236 0.000078 0.335E-05 -154.1805764646 0.000003 0.374E-05 -154.0581969683 0.000004 0.895E-06
10 -154.2396764700 0.000017 0.129E-05 -154.1805850058 0.000001 0.721E-06 -154.0581985613 0.000003 0.444E-06
11 -154.2396786451 0.000002 0.346E-06 -154.1805868388 0.000000 0.169E-06 -154.0581989877 0.000001 0.153E-06
12 -154.2396793365 0.000000 0.837E-07 -154.1805872381 0.000000 0.536E-07 -154.0581991188 0.000000 0.446E-07
13 -154.2396794901 0.000000 0.204E-07 -154.1805873445 0.000000 0.144E-07 -154.0581991629 0.000000 0.148E-07
14 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08
1 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08
2 -154.2396795395 0.000000 0.125E-08 -154.1805873844 0.000000 0.109E-08 -154.0581991822 0.000000 0.131E-08
3 -154.2396795421 0.000000 0.462E-09 -154.1805873873 0.000000 0.481E-09 -154.0581991856 0.000000 0.177E-08
4 -154.2396795429 0.000000 0.889E-10 -154.1805873884 0.000000 0.150E-09 -154.0581991877 0.000000 0.209E-08
5 -154.2396795431 0.000000 0.200E-10 -154.1805873887 0.000000 0.428E-10 -154.0581991875 0.000000 0.218E-08
6 -154.2396795432 0.000000 0.512E-11 -154.1805873888 0.000000 0.117E-10 -154.0581991880 0.000000 0.459E-08
7 -154.2396795432 0.000000 0.134E-11 -154.1805873888 0.000000 0.256E-11 -154.0581991880 0.000000 0.485E-08
8 -154.2396795432 0.000000 0.306E-12 -154.1805873888 0.000000 0.608E-12 -154.0581991875 0.000000 0.407E-08
9 -154.2396795432 -0.000000 0.974E-13 -154.1805873888 0.000000 0.164E-12 -154.0581991864 0.000000 0.270E-08
10 -154.2396795432 -0.000000 0.247E-13 -154.1805873888 0.000000 0.417E-13 -154.0581991850 0.000000 0.989E-09
11 -154.2396795432 -0.000000 0.663E-14 -154.1805873888 0.000000 0.112E-13 -154.0581991845 0.000000 0.188E-09
12 -154.2396795432 -0.000000 0.172E-14 -154.1805873889 0.000000 0.277E-14 -154.0581991844 0.000000 0.291E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 35.665874 GB ] [ VIRT MEM : 41.323948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18130.774326 s ] [ CPU TIME: 1288655.815420 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.633301 GB ] [ VIRT MEM : 40.289757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18130.908253 s ] [ CPU TIME: 1288661.724294 s ] <<<<< ..
* Energy of state 1 -154.2396795432030
* S^2 of state 1 -0.3721914316489950E-12
* Energy of state 2 -154.1805873888505
* S^2 of state 2 0.2652197415998219E-14
* Energy of state 3 -154.0581991843887
* S^2 of state 3 0.2096300022916519E-09
* Saved determinants 924082
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.111048 0.8648452 1.040708
# Total weight 2.254386 0.8648452 2.087250
.. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18156.905951 s ] [ CPU TIME: 1289005.558572 s ] <<<<< ..
* Number of generators 906659
.. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18156.908259 s ] [ CPU TIME: 1289005.722620 s ] <<<<< ..
* Number of selectors 906659
* Number of comb teeth 100
* pt2_n_tasks_max 91
* PT2 Energy denominator -154.2396795432030
* PT2 Energy denominator -154.1805873888505
* PT2 Energy denominator -154.0581991843887
.. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18158.318537 s ] [ CPU TIME: 1289060.855671 s ] <<<<< ..
* Number of generators 424701
.. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18158.319803 s ] [ CPU TIME: 1289060.947257 s ] <<<<< ..
* Number of selectors 424701
* Number of comb teeth 100
* pt2_n_tasks_max 43
* Number of tasks 488220
* Number of fragmented tasks 9507
* Number of threads for PT2 72
* Memory (Gb) 22.75337255101651
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3760264776 0.387E-03 0.7836764102 0.0257120323 1307.1749
4 -154.3750744663 0.112E-02 0.7789640923 0.0255115716 1656.8679
6 -154.3761997781 0.106E-02 0.7846120578 0.0257396990 2023.3101
7 -154.3765112752 0.971E-03 0.7871372328 0.0257699033 2084.1989
11 -154.3768727473 0.684E-03 0.7869203779 0.0259231490 2344.2259
14 -154.3768877139 0.621E-03 0.7874210676 0.0259098911 2528.2210
18 -154.3768435859 0.494E-03 0.7869073844 0.0259073052 2799.9428
20 -154.3766598833 0.461E-03 0.7863359287 0.0258601380 3059.7281
24 -154.3767114731 0.386E-03 0.7864772797 0.0258756513 3172.3868
27 -154.3765993344 0.359E-03 0.7855914499 0.0258616782 3460.8188
28 -154.3765567381 0.348E-03 0.7852598782 0.0258563081 3523.9379
29 -154.3766007320 0.339E-03 0.7855983271 0.0258624472 3614.6979
30 -154.3765976046 0.327E-03 0.7855489133 0.0258666163 3703.5391
31 -154.3765438081 0.321E-03 0.7851749559 0.0258579925 3750.0819
33 -154.3766926079 0.340E-03 0.7860393373 0.0258872692 3976.8328
34 -154.3767048329 0.328E-03 0.7859904702 0.0258934984 3992.6489
36 -154.3766987658 0.319E-03 0.7861829330 0.0258856298 4174.1509
39 -154.3765691903 0.297E-03 0.7857115116 0.0258551383 4250.2568
43 -154.3766048500 0.265E-03 0.7858455903 0.0258640630 4613.5418
44 -154.3766351340 0.260E-03 0.7860518882 0.0258680817 4615.2568
50 -154.3766703596 0.253E-03 0.7859254397 0.0258833989 4723.7100
51 -154.3766762317 0.248E-03 0.7859029818 0.0258856368 4734.4208
53 -154.3766598974 0.239E-03 0.7857965625 0.0258852880 4948.4771
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23149.391896 s ] [ CPU TIME: 1645562.616044 s ] <<<<< ..
* Number of generators 111941
.. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23149.392458 s ] [ CPU TIME: 1645562.657517 s ] <<<<< ..
* Number of selectors 111941
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 126181
* Number of fragmented tasks 5509
* Number of threads for PT2 72
* Memory (Gb) 22.72967943202704
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3168133990 0.178E-02 0.7805842346 0.0257447502 691.1664
5 -154.3171306068 0.921E-03 0.7827649626 0.0257868664 737.1022
6 -154.3176821855 0.922E-03 0.7851296919 0.0259218234 812.3712
7 -154.3183377700 0.101E-02 0.7885292292 0.0260603469 897.1562
8 -154.3181007244 0.782E-03 0.7879904977 0.0259880198 1038.5901
10 -154.3181039297 0.618E-03 0.7874851547 0.0260158946 1070.6652
11 -154.3182946182 0.586E-03 0.7888456694 0.0260456083 1072.9932
12 -154.3183619431 0.522E-03 0.7888951020 0.0260668194 1151.3981
14 -154.3179593826 0.530E-03 0.7870784004 0.0259722932 1189.7193
15 -154.3178735466 0.492E-03 0.7862061315 0.0259696330 1281.8963
17 -154.3176904985 0.425E-03 0.7849994453 0.0259458329 1297.0003
19 -154.3176791304 0.380E-03 0.7853889366 0.0259256022 1397.3291
20 -154.3176868127 0.351E-03 0.7857760619 0.0259147297 1407.1376
22 -154.3178076613 0.334E-03 0.7869035720 0.0259288935 1448.7291
23 -154.3178459696 0.298E-03 0.7871692094 0.0259337188 1503.5244
24 -154.3179552311 0.306E-03 0.7879677628 0.0259508859 1591.7891
26 -154.3181913547 0.347E-03 0.7894856052 0.0259906517 1612.3475
27 -154.3183207139 0.358E-03 0.7901401560 0.0260144981 1656.9751
28 -154.3182766264 0.348E-03 0.7898695623 0.0260080126 1719.3331
29 -154.3183158426 0.347E-03 0.7902917098 0.0260086767 1779.3382
30 -154.3182914418 0.336E-03 0.7900779498 0.0260061669 1814.5191
32 -154.3183099162 0.318E-03 0.7903415103 0.0260048128 2018.8012
38 -154.3182019668 0.300E-03 0.7893666513 0.0259982411 2029.3400
39 -154.3182331209 0.294E-03 0.7896353902 0.0260012097 2066.7881
41 -154.3182793675 0.287E-03 0.7895946037 0.0260177444 2102.6531
42 -154.3182527684 0.281E-03 0.7893187401 0.0260161513 2167.0853
44 -154.3182753646 0.275E-03 0.7896850562 0.0260126717 2214.5862
45 -154.3183188332 0.279E-03 0.7899682123 0.0260200724 2230.0494
47 -154.3183138552 0.267E-03 0.7901078915 0.0260156537 2314.1559
48 -154.3183741847 0.264E-03 0.7904131702 0.0260267832 2330.4463
50 -154.3183861818 0.255E-03 0.7902466774 0.0260353020 2354.6737
51 -154.3184005651 0.250E-03 0.7903976015 0.0260361452 2446.7682
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25600.453177 s ] [ CPU TIME: 1817676.936260 s ] <<<<< ..
* Number of generators 372218
.. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25600.454353 s ] [ CPU TIME: 1817677.021442 s ] <<<<< ..
* Number of selectors 372218
* Number of comb teeth 100
* pt2_n_tasks_max 38
* Number of tasks 424522
* Number of fragmented tasks 8144
* Number of threads for PT2 72
* Memory (Gb) 22.74940479122102
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1842280466 0.919E-03 0.7190739806 0.0240931290 1115.5511
4 -154.1845039574 0.653E-03 0.7192216248 0.0241834601 1301.5130
5 -154.1847699727 0.593E-03 0.7203956107 0.0242146240 1516.8780
7 -154.1858800575 0.801E-03 0.7278450484 0.0243835865 1588.6990
8 -154.1856553902 0.700E-03 0.7264485718 0.0243432899 1754.1449
9 -154.1858592186 0.665E-03 0.7279093055 0.0243750605 1766.2513
10 -154.1859427383 0.614E-03 0.7289347116 0.0243802363 1868.8991
11 -154.1859474642 0.558E-03 0.7288880858 0.0243813167 1949.3400
12 -154.1859929862 0.500E-03 0.7290988738 0.0243866897 2364.4191
14 -154.1860195139 0.485E-03 0.7291208126 0.0243983269 2659.9959
23 -154.1857880411 0.424E-03 0.7288478483 0.0243206805 2750.3769
26 -154.1857436226 0.379E-03 0.7286842012 0.0243065779 2772.8098
27 -154.1858555823 0.382E-03 0.7293992597 0.0243229717 2939.3829
28 -154.1858438224 0.367E-03 0.7292167334 0.0243259343 3110.3260
29 -154.1860033954 0.389E-03 0.7305183849 0.0243416358 3249.2000
32 -154.1860340362 0.355E-03 0.7308647667 0.0243468169 3263.0739
33 -154.1859636553 0.351E-03 0.7303561352 0.0243372608 3314.9035
34 -154.1860088729 0.306E-03 0.7302781229 0.0243568600 3498.6998
38 -154.1859667951 0.276E-03 0.7299733542 0.0243529195 3575.9049
41 -154.1860637676 0.252E-03 0.7305913476 0.0243661849 3578.9112
42 -154.1860802713 0.246E-03 0.7306386989 0.0243709365 3733.3470
43 -154.1860253611 0.231E-03 0.7302831353 0.0243621358 4038.9584
========== ================= =========== =============== =============== =================
n_d = 1600556
Using pt2-matching weight in selection
# PT2 weight 1.111048 0.8648452 1.040708
# Total weight 2.254386 0.8648452 2.087250
.. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29645.242766 s ] [ CPU TIME: 2106537.464912 s ] <<<<< ..
* Number of generators 906659
.. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29645.245146 s ] [ CPU TIME: 2106537.633986 s ] <<<<< ..
* Number of selectors 906659
* Number of comb teeth 100
* pt2_n_tasks_max 91
Using pt2-matching weight in selection
# PT2 weight 1.143429 1.055114 0.8288794
# Total weight 2.320091 1.055114 1.662405
* Correlation ratio 0.8179225381954790
Summary at N_det = 924082
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.23967954 -154.18058739 -154.05819918
# Excit. (au) 0.00000000 0.05909215 0.18148036
# Excit. (eV) 0.00000000 1.60798005 4.93833403
# PT2 -0.13707591 0.00024014 -0.13781364 0.00024041 -0.12788836 0.00023447
# rPT2 -0.13361488 0.00023407 -0.13431619 0.00023431 -0.12484551 0.00022889
#
# E+PT2 -154.37675546 0.00024014 -154.31840103 0.00024041 -154.18608755 0.00023447
# E+rPT2 -154.37329443 0.00023407 -154.31490358 0.00023431 -154.18304469 0.00022889
# Excit. (au) 0.00000000 0.00033961 0.05835443 0.00033980 0.19066791 0.00033562
# Excit. (eV) 0.00000000 0.00924113 1.58790545 0.00924637 5.18834016 0.00913267
# ============ ============================= ============================= =============================
N_det = 924082
N_states = 3
N_sop = 82977
* State 1
< S^2 > = -3.721914316489950E-013
E = -154.239679543203
Variance = 0.786332896794573
PT norm = 0.160944198876299
PT2 = -0.137075914802099
rPT2 = -0.133614883770958
E+PT2 = -154.376755458005 +/- 2.401371449586480E-004
E+rPT2 = -154.373294426974 +/- 2.340739199812235E-004
* State 2
< S^2 > = 2.652197415998219E-015
E = -154.180587388850
Variance = 0.790329326531235
PT norm = 0.161365893594239
PT2 = -0.137813642660540
rPT2 = -0.134316189890800
E+PT2 = -154.318401031511 +/- 2.404094714257097E-004
E+rPT2 = -154.314903578741 +/- 2.343083282044920E-004
* State 3
< S^2 > = 2.096300022916519E-010
E = -154.058199184389
Variance = 0.730639308262550
PT norm = 0.156118400049324
PT2 = -0.127888362231063
rPT2 = -0.124845508296138
E+PT2 = -154.186087546620 +/- 2.344664484443688E-004
E+rPT2 = -154.183044692685 +/- 2.288877769936567E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.909215435255533E-002 1.60798005047678
Delta E = 0.181480358814298 4.93833402630276
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.835442649411418E-002 1.58790544510739
Delta E = 0.190667911385334 5.18834016347610
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.839084823270468E-002 1.58889653148255
Delta E = 0.190249734289097 5.17696098064407
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.348488885223
Vee = 149.466522251230
Vecp = 0.000000000000000E+000
T = 154.192467483745
State 2
---------
Vnn = 99.4498196070447
Ven = -557.193855350117
Vee = 149.423813099373
Vecp = 0.000000000000000E+000
T = 154.139635254848
State 3
---------
Vnn = 99.4498196070447
Ven = -552.286056623435
Vee = 145.074494814972
Vecp = 0.000000000000000E+000
T = 153.703543017029
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1597 -154.37491381
-0.1952 -154.37519515
-0.2487 -154.37767410
-0.3182 -154.38100588
-0.4114 -154.38464758
-0.6198 -154.40379904
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1583 -154.31449342 0.06042040 1.64412336
-0.1920 -154.31646699 0.05872816 1.59807539
-0.2396 -154.31884636 0.05882774 1.60078484
-0.3066 -154.32198934 0.05901654 1.60592254
-0.4102 -154.32664362 0.05800396 1.57836885
-0.6078 -154.34041333 0.06338571 1.72481372
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1552 -154.18696320 0.18795061 5.11439866
-0.1982 -154.18583689 0.18935826 5.15270263
-0.2480 -154.18836303 0.18931107 5.15141873
-0.3073 -154.18881677 0.19218912 5.22973434
-0.3927 -154.19216182 0.19248576 5.23780641
-0.5831 -154.20910992 0.19468911 5.29776266
=========== =================== =================== ===================
* Number of unique beta determinants 239198
* Number of unique alpha determinants 239198
.. >>>>> [ RES MEM : 42.003963 GB ] [ VIRT MEM : 47.952003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29907.642102 s ] [ CPU TIME: 2124220.835661 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 2255338
* Number of threads for diagonalization 72
* Memory(Gb) 4.082738425582647
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.1788186699 0.000856 0.547E-02 -153.9474809613 0.133249 0.249E+00 -153.8008487584 0.122878 0.198E+00
2 -154.2256622355 0.008319 0.163E-01 -154.1999021013 0.000056 0.292E-03 -154.0510398032 0.007501 0.131E-01
3 -154.2540099692 0.002155 0.177E-02 -154.2007489002 0.000005 0.410E-04 -154.0737425301 0.001611 0.173E-02
4 -154.2579036914 0.000431 0.253E-03 -154.2008420420 0.000001 0.143E-04 -154.0767269322 0.000600 0.489E-03
5 -154.2585253574 0.000097 0.652E-04 -154.2008638557 0.000000 0.315E-05 -154.0775205080 0.000328 0.959E-04
6 -154.2586451861 0.000059 0.172E-04 -154.2008699768 0.000000 0.556E-06 -154.0777478805 0.000214 0.324E-04
7 -154.2586820915 0.000039 0.357E-05 -154.2008710491 0.000000 0.563E-07 -154.0778085947 0.000251 0.889E-05
8 -154.2586913542 0.000031 0.137E-05 -154.2008712017 0.000000 0.101E-07 -154.0778300604 0.000222 0.322E-05
9 -154.2586935233 0.000034 0.254E-06 -154.2008712290 0.000000 0.270E-08 -154.0778372131 0.000224 0.155E-05
10 -154.2586941231 0.000030 0.306E-06 -154.2008712356 0.000000 0.649E-09 -154.0778396625 0.000230 0.656E-06
11 -154.2586938969 0.000020 0.435E-06 -154.2008712372 0.000000 0.120E-09 -154.0778406991 0.000225 0.124E-05
12 -154.2586939083 0.000003 0.357E-06 -154.2008712375 0.000000 0.294E-10 -154.0778407534 0.000225 0.112E-05
13 -154.2586944114 0.000000 0.546E-07 -154.2008712376 0.000000 0.838E-11 -154.0778405759 0.000221 0.984E-06
14 -154.2586945333 0.000000 0.105E-07 -154.2008712377 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05
1 -154.2586945333 0.000000 0.105E-07 -154.2008712375 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05
2 -154.2586945536 0.000000 0.298E-08 -154.2008712374 0.000000 0.877E-12 -154.0778399932 0.000207 0.149E-05
3 -154.2586945618 0.000000 0.860E-09 -154.2008712374 0.000000 0.381E-12 -154.0778376695 0.000150 0.328E-05
4 -154.2586945635 0.000000 0.240E-09 -154.2008712374 0.000000 0.128E-12 -154.0778373237 0.000078 0.403E-05
5 -154.2586945639 0.000000 0.146E-09 -154.2008712374 0.000000 0.386E-13 -154.0778413541 0.000058 0.513E-05
6 -154.2586945641 0.000000 0.412E-10 -154.2008712374 0.000000 0.108E-13 -154.0778422012 0.000036 0.364E-05
7 -154.2586945641 0.000000 0.641E-11 -154.2008712374 0.000000 0.231E-14 -154.0778413919 0.000012 0.152E-05
8 -154.2586945642 0.000000 0.153E-11 -154.2008712374 0.000000 0.668E-15 -154.0778409709 0.000002 0.239E-06
9 -154.2586945642 0.000000 0.400E-12 -154.2008712375 0.000000 0.176E-15 -154.0778410060 0.000000 0.464E-07
10 -154.2586945642 0.000000 0.124E-12 -154.2008712375 0.000000 0.364E-16 -154.0778410290 0.000000 0.106E-07
11 -154.2586945642 0.000000 0.283E-13 -154.2008712375 -0.000000 0.997E-17 -154.0778410402 0.000000 0.261E-08
12 -154.2586945642 0.000000 0.767E-14 -154.2008712375 -0.000000 0.448E-17 -154.0778410449 0.000000 0.601E-09
13 -154.2586945642 0.000000 0.187E-14 -154.2008712375 -0.000000 0.352E-17 -154.0778410462 0.000000 0.153E-09
14 -154.2586945642 0.000000 0.471E-15 -154.2008712375 -0.000000 0.371E-17 -154.0778410466 0.000000 0.474E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 43.731625 GB ] [ VIRT MEM : 49.671600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37198.228603 s ] [ CPU TIME: 2613904.915193 s ] <<<<< ..
.. >>>>> [ RES MEM : 41.211121 GB ] [ VIRT MEM : 47.150593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37198.597574 s ] [ CPU TIME: 2613911.964334 s ] <<<<< ..
* Energy of state 1 -154.2586945641604
* S^2 of state 1 0.1242125784329835E-13
* Energy of state 2 -154.2008712375071
* S^2 of state 2 -0.6753644097764596E-17
* Energy of state 3 -154.0778410465582
* S^2 of state 3 0.1111824100657748E-09
* Saved determinants 2255338
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.143429 1.055114 0.8288794
# Total weight 2.315932 1.055114 1.660931
.. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37262.659635 s ] [ CPU TIME: 2614690.226386 s ] <<<<< ..
* Number of generators 2210313
.. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37262.664779 s ] [ CPU TIME: 2614690.591379 s ] <<<<< ..
* Number of selectors 2210313
* Number of comb teeth 100
* pt2_n_tasks_max 222
* PT2 Energy denominator -154.2586945641604
* PT2 Energy denominator -154.2008712375071
* PT2 Energy denominator -154.0778410465582
.. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37266.072161 s ] [ CPU TIME: 2614788.986778 s ] <<<<< ..
* Number of generators 986667
.. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37266.074499 s ] [ CPU TIME: 2614788.989055 s ] <<<<< ..
* Number of selectors 986667
* Number of comb teeth 100
* pt2_n_tasks_max 99
* Number of tasks 1112459
* Number of fragmented tasks 10639
* Number of threads for PT2 72
* Memory (Gb) 55.35202865708619
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3759001398 0.148E-02 0.6925677631 0.0214563477 2367.8926
4 -154.3755973706 0.109E-02 0.6911110510 0.0213969280 2538.5072
5 -154.3748358004 0.117E-02 0.6853931972 0.0212907365 3139.6355
7 -154.3759928281 0.115E-02 0.6909803433 0.0215323680 3233.5208
8 -154.3757073764 0.103E-02 0.6888442131 0.0214966837 3497.1246
9 -154.3754835903 0.908E-03 0.6879934345 0.0214381818 3744.7357
12 -154.3757021812 0.720E-03 0.6900346376 0.0214605227 3873.5627
13 -154.3758119772 0.651E-03 0.6910266643 0.0214704274 3955.7226
14 -154.3759769252 0.625E-03 0.6919021947 0.0215087576 4236.2112
16 -154.3759157177 0.556E-03 0.6915974897 0.0214938224 4316.5267
17 -154.3758715223 0.530E-03 0.6909807305 0.0214984894 4915.1317
20 -154.3757126002 0.470E-03 0.6909627677 0.0214460868 5054.6126
23 -154.3755909656 0.415E-03 0.6901868342 0.0214289969 5173.5737
25 -154.3755243568 0.413E-03 0.6900739331 0.0214087998 5313.0388
27 -154.3755860554 0.392E-03 0.6904667356 0.0214183127 5820.7817
28 -154.3755939878 0.378E-03 0.6905849635 0.0214196715 5968.4750
29 -154.3756920737 0.378E-03 0.6913856752 0.0214320677 6078.9746
31 -154.3757159746 0.372E-03 0.6916540323 0.0214324480 6336.8026
33 -154.3757724920 0.354E-03 0.6916337562 0.0214520517 6621.3866
34 -154.3757542348 0.344E-03 0.6914499004 0.0214508164 6668.8308
35 -154.3757550127 0.328E-03 0.6915322250 0.0214497530 6870.6596
40 -154.3757244807 0.282E-03 0.6914899422 0.0214424799 7061.7115
41 -154.3756436966 0.286E-03 0.6910059290 0.0214289448 7622.2586
46 -154.3755642482 0.259E-03 0.6902681998 0.0214216319 7728.1127
48 -154.3757338602 0.247E-03 0.6916293901 0.0214416326 7923.0856
50 -154.3757190828 0.234E-03 0.6912567646 0.0214454343 8267.4137
51 -154.3757317419 0.229E-03 0.6912772752 0.0214490754 8271.7586
55 -154.3758034635 0.234E-03 0.6919631050 0.0214555130 8391.6156
60 -154.3757854500 0.221E-03 0.6918811211 0.0214521153 8418.3846
63 -154.3758961258 0.217E-03 0.6924555892 0.0214718910 8606.2225
64 -154.3759047075 0.214E-03 0.6925779822 0.0214716204 8793.8035
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46071.923162 s ] [ CPU TIME: 3245654.588762 s ] <<<<< ..
* Number of generators 286661
.. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46071.923981 s ] [ CPU TIME: 3245654.589536 s ] <<<<< ..
* Number of selectors 286661
* Number of comb teeth 100
* pt2_n_tasks_max 29
* Number of tasks 320257
* Number of fragmented tasks 6233
* Number of threads for PT2 72
* Memory (Gb) 55.29897502612322
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3149720410 0.141E-02 0.6777158703 0.0207891826 1155.9504
5 -154.3151289810 0.937E-03 0.6777887708 0.0208343633 1407.9918
7 -154.3150180241 0.668E-03 0.6761058624 0.0208355928 1523.8280
8 -154.3150893076 0.589E-03 0.6771325832 0.0208316612 1676.4860
9 -154.3154529003 0.600E-03 0.6792816838 0.0209014498 1794.2940
10 -154.3156338486 0.597E-03 0.6802282617 0.0209400911 1836.0992
12 -154.3160030787 0.837E-03 0.6816704327 0.0210223857 1991.3044
13 -154.3161407315 0.753E-03 0.6826548334 0.0210370008 2064.8911
14 -154.3164097359 0.746E-03 0.6839652516 0.0210888264 2090.8301
15 -154.3164703651 0.696E-03 0.6843940501 0.0210988304 2156.4151
17 -154.3164709324 0.630E-03 0.6842767497 0.0211001284 2182.3473
18 -154.3163225640 0.599E-03 0.6834495070 0.0210678022 2403.2573
19 -154.3165146174 0.599E-03 0.6844603189 0.0211071131 2426.2306
20 -154.3166578206 0.586E-03 0.6853567926 0.0211323206 2555.5891
23 -154.3166640795 0.511E-03 0.6851049402 0.0211450753 2773.0242
27 -154.3167566788 0.464E-03 0.6853697497 0.0211684940 2850.2330
28 -154.3167829100 0.448E-03 0.6854597832 0.0211763146 2874.9181
29 -154.3168109209 0.433E-03 0.6853561164 0.0211900679 3058.7980
32 -154.3168394427 0.408E-03 0.6849878646 0.0212112106 3090.2412
33 -154.3168547335 0.396E-03 0.6852641551 0.0212088604 3299.3820
34 -154.3168945837 0.378E-03 0.6856001096 0.0212158050 3553.5721
38 -154.3168560152 0.353E-03 0.6858193444 0.0211980225 3558.8461
41 -154.3169900208 0.336E-03 0.6868755861 0.0212174998 3598.0580
42 -154.3169624586 0.329E-03 0.6867160914 0.0212125164 3623.1771
43 -154.3170170346 0.327E-03 0.6870611720 0.0212210927 3686.3470
44 -154.3170062947 0.320E-03 0.6870974036 0.0212170347 3772.9484
46 -154.3169150255 0.322E-03 0.6866757473 0.0211986375 3794.0750
47 -154.3169243027 0.315E-03 0.6866658821 0.0212024301 3909.3830
48 -154.3168941618 0.312E-03 0.6863775146 0.0212001569 3925.9574
50 -154.3168905847 0.299E-03 0.6864118108 0.0211979518 3971.8741
51 -154.3168506453 0.297E-03 0.6860218967 0.0211948415 4103.1790
53 -154.3167927849 0.277E-03 0.6855933844 0.0211860346 4151.2681
54 -154.3168074545 0.270E-03 0.6855798049 0.0211912089 4333.4544
60 -154.3168684923 0.243E-03 0.6860313999 0.0212008858 4399.4230
68 -154.3169327234 0.224E-03 0.6864040183 0.0212118788 4444.1844
69 -154.3168913541 0.224E-03 0.6860954556 0.0212055532 4445.4061
71 -154.3169313791 0.218E-03 0.6862974633 0.0212134484 4505.4074
73 -154.3169079284 0.214E-03 0.6861785353 0.0212088909 4547.8580
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50629.548481 s ] [ CPU TIME: 3570419.181605 s ] <<<<< ..
* Number of generators 944012
.. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50629.550792 s ] [ CPU TIME: 3570419.183864 s ] <<<<< ..
* Number of selectors 944012
* Number of comb teeth 100
* pt2_n_tasks_max 95
* Number of tasks 1047372
* Number of fragmented tasks 9050
* Number of threads for PT2 72
* Memory (Gb) 55.34880645290017
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1846560841 0.234E-02 0.6304969789 0.0196694657 2251.2601
4 -154.1850928143 0.161E-02 0.6335579177 0.0197199443 2580.0252
6 -154.1850774741 0.110E-02 0.6311336486 0.0197652569 2946.7481
8 -154.1854492920 0.922E-03 0.6335105503 0.0198229730 3456.0021
9 -154.1853761393 0.846E-03 0.6326083357 0.0198212389 3502.9362
10 -154.1855680564 0.771E-03 0.6334365543 0.0198593200 3719.5012
11 -154.1856902601 0.671E-03 0.6337471762 0.0198882816 3830.7281
13 -154.1854114355 0.605E-03 0.6320742517 0.0198465030 3905.5121
14 -154.1852901109 0.569E-03 0.6310903712 0.0198343453 4139.3981
19 -154.1852860934 0.458E-03 0.6309878797 0.0198393249 4745.6275
26 -154.1850177958 0.376E-03 0.6293390509 0.0197964902 4784.3621
27 -154.1850141923 0.362E-03 0.6291561295 0.0198010893 5074.8065
28 -154.1850235625 0.349E-03 0.6292365648 0.0198052675 5480.9411
30 -154.1850418768 0.325E-03 0.6291054147 0.0198144394 5682.3850
32 -154.1851191766 0.288E-03 0.6296641265 0.0198273365 6082.3401
34 -154.1851356609 0.292E-03 0.6296378746 0.0198357739 6459.9243
42 -154.1854114000 0.272E-03 0.6316646458 0.0198720054 6758.7054
45 -154.1854877021 0.274E-03 0.6325215657 0.0198734460 7268.5371
47 -154.1854672843 0.268E-03 0.6322542429 0.0198737948 7284.9885
58 -154.1854613533 0.240E-03 0.6328855767 0.0198560819 7478.6633
60 -154.1854542187 0.249E-03 0.6329239649 0.0198524786 7567.0512
62 -154.1854374864 0.245E-03 0.6328976494 0.0198481518 7781.4312
69 -154.1855387192 0.233E-03 0.6337227961 0.0198612878 7910.1804
73 -154.1856084096 0.219E-03 0.6342284045 0.0198720619 8110.0633
74 -154.1856103318 0.216E-03 0.6342510916 0.0198719173 8113.8841
76 -154.1855686512 0.213E-03 0.6340213625 0.0198635485 8158.4775
77 -154.1855542007 0.211E-03 0.6339779902 0.0198598318 8342.7813
========== ================= =========== =============== =============== =================
n_d = 3906360
Using pt2-matching weight in selection
# PT2 weight 1.143429 1.055114 0.8288794
# Total weight 2.315932 1.055114 1.660931
.. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58987.125315 s ] [ CPU TIME: 4168827.938900 s ] <<<<< ..
* Number of generators 2210313
.. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58987.130280 s ] [ CPU TIME: 4168828.128526 s ] <<<<< ..
* Number of selectors 2210313
* Number of comb teeth 100
* pt2_n_tasks_max 222
Using pt2-matching weight in selection
# PT2 weight 1.289884 1.222786 0.6340136
# Total weight 2.612566 1.222786 1.270453
* Correlation ratio 0.8436807916105654
Summary at N_det = 2255338
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.25869456 -154.20087124 -154.07784105
# Excit. (au) 0.00000000 0.05782333 0.18085352
# Excit. (eV) 0.00000000 1.57345348 4.92127680
# PT2 -0.11719736 0.00020578 -0.11603669 0.00021351 -0.10770842 0.00020230
# rPT2 -0.11473345 0.00020145 -0.11362679 0.00020908 -0.10561068 0.00019836
#
# E+PT2 -154.37589193 0.00020578 -154.31690793 0.00021351 -154.18554947 0.00020230
# E+rPT2 -154.37342801 0.00020145 -154.31449803 0.00020908 -154.18345173 0.00019836
# Excit. (au) 0.00000000 0.00029101 0.05898400 0.00029653 0.19034246 0.00028857
# Excit. (eV) 0.00000000 0.00791885 1.60503693 0.00806902 5.17948416 0.00785226
# ============ ============================= ============================= =============================
N_det = 2255338
N_states = 3
N_sop = 173612
* State 1
< S^2 > = 1.242125784329835E-014
E = -154.258694564160
Variance = 0.692307845186775
PT norm = 0.146543872945750
PT2 = -0.117197360991877
rPT2 = -0.114733447955216
E+PT2 = -154.375891925152 +/- 2.057768059164355E-004
E+rPT2 = -154.373428012116 +/- 2.014506320977684E-004
* State 2
< S^2 > = -6.753644097764596E-018
E = -154.200871237507
Variance = 0.686178535265994
PT norm = 0.145632726121467
PT2 = -0.116036690849810
rPT2 = -0.113626792600238
E+PT2 = -154.316907928357 +/- 2.135096820599028E-004
E+rPT2 = -154.314498030107 +/- 2.090754241946145E-004
* State 3
< S^2 > = 1.111824100657748E-010
E = -154.077841046558
Variance = 0.633822446420769
PT norm = 0.140935855022406
PT2 = -0.107708419304364
rPT2 = -0.105610683255385
E+PT2 = -154.185549465863 +/- 2.023011002560309E-004
E+rPT2 = -154.183451729814 +/- 1.983610711153567E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.782332665330614E-002 1.57345347668303
Delta E = 0.180853517602145 4.92127680144775
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.898399679537297E-002 1.60503693228853
Delta E = 0.190342459289658 5.17948415741291
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.892998200829425E-002 1.60356711449284
Delta E = 0.189976282301984 5.16951997016039
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.343427305138
Vee = 149.425295634888
Vecp = 0.000000000000000E+000
T = 154.209617499044
State 2
---------
Vnn = 99.4498196070447
Ven = -557.155663523817
Vee = 149.355307998822
Vecp = 0.000000000000000E+000
T = 154.149664680443
State 3
---------
Vnn = 99.4498196070447
Ven = -552.380637743179
Vee = 145.105267237657
Vecp = 0.000000000000000E+000
T = 153.747709851919
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1336 -154.37423975
-0.1597 -154.37461187
-0.1952 -154.37493194
-0.2487 -154.37684317
-0.3182 -154.37968880
-0.4114 -154.38297340
-0.6198 -154.39955436
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1343 -154.31227074 0.06196900 1.68626305
-0.1583 -154.31337018 0.06124169 1.66647192
-0.1920 -154.31509423 0.05983771 1.62826758
-0.2396 -154.31731071 0.05953246 1.61996143
-0.3066 -154.32022880 0.05946000 1.61798972
-0.4102 -154.32452011 0.05845329 1.59059557
-0.6078 -154.33675980 0.06279457 1.70872783
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1248 -154.18568661 0.18855314 5.13079423
-0.1552 -154.18643382 0.18817805 5.12058750
-0.1982 -154.18591753 0.18901441 5.14334596
-0.2480 -154.18770444 0.18913874 5.14672921
-0.3073 -154.18822190 0.19146690 5.21008176
-0.3927 -154.19097338 0.19200002 5.22458871
-0.5831 -154.20524513 0.19430923 5.28742553
=========== =================== =================== ===================
* Number of unique beta determinants 500508
* Number of unique alpha determinants 500508
.. >>>>> [ RES MEM : 51.297436 GB ] [ VIRT MEM : 58.191883 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60178.636272 s ] [ CPU TIME: 4249415.682235 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 5701023
* Number of threads for diagonalization 72
* Memory(Gb) 9.844900522381067
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9095695338 0.166109 0.412E+00 -153.8313029062 0.124633 0.170E+00 -149.1463201719 3.224892 0.823E+04
2 -154.2235173781 0.012136 0.300E-01 -154.0651227928 0.008536 0.119E-01 -150.9293875154 0.590016 0.294E+05
3 -154.2673743273 0.004319 0.238E-02 -154.0868839202 0.002080 0.147E-02 -153.6951759747 0.229620 0.243E+02
4 -154.2733146124 0.001493 0.394E-03 -154.0898037043 0.000690 0.337E-03 -154.0046396135 0.041896 0.107E+00
5 -154.2742870197 0.000582 0.103E-03 -154.1977689855 0.003538 0.768E-02 -154.0903777139 0.000310 0.908E-04
6 -154.2744882413 0.000284 0.286E-04 -154.2144932974 0.000938 0.129E-02 -154.0905756888 0.000220 0.289E-04
7 -154.2745401155 0.000144 0.849E-05 -154.2171300991 0.000116 0.196E-03 -154.0906440620 0.000240 0.119E-04
8 -154.2745538371 0.000122 0.159E-05 -154.2176580198 0.000021 0.534E-04 -154.0906717999 0.000220 0.632E-05
9 -154.2745571340 0.000102 0.100E-05 -154.2178052513 0.000006 0.117E-04 -154.0906840529 0.000249 0.392E-05
10 -154.2745570253 0.000071 0.115E-05 -154.2178359003 0.000003 0.255E-05 -154.0906906957 0.000279 0.528E-05
11 -154.2745564352 0.000028 0.983E-06 -154.2178415581 0.000001 0.697E-06 -154.0906958326 0.000320 0.765E-05
12 -154.2745579261 0.000004 0.744E-06 -154.2178429905 0.000000 0.137E-06 -154.0906927117 0.000279 0.893E-05
13 -154.2745591296 0.000000 0.130E-06 -154.2178433477 0.000000 0.314E-07 -154.0906873792 0.000216 0.262E-05
14 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05
1 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05
2 -154.2745594639 0.000000 0.985E-08 -154.2178434444 0.000000 0.304E-08 -154.0906853114 0.000172 0.223E-05
3 -154.2745594898 0.000000 0.299E-08 -154.2178434540 0.000000 0.958E-09 -154.0906827190 0.000106 0.229E-05
4 -154.2745594966 0.000000 0.835E-09 -154.2178434568 0.000000 0.353E-09 -154.0906817862 0.000040 0.268E-05
5 -154.2745594983 0.000000 0.350E-09 -154.2178434576 0.000000 0.127E-09 -154.0906837358 0.000008 0.104E-05
6 -154.2745594988 0.000000 0.267E-09 -154.2178434578 0.000000 0.668E-10 -154.0906854062 0.000002 0.411E-06
7 -154.2745594991 0.000000 0.107E-09 -154.2178434578 0.000000 0.305E-10 -154.0906860846 0.000000 0.917E-07
8 -154.2745594992 0.000000 0.318E-10 -154.2178434579 0.000000 0.112E-10 -154.0906862297 0.000000 0.400E-07
9 -154.2745594993 0.000000 0.763E-11 -154.2178434579 0.000000 0.246E-11 -154.0906862740 0.000000 0.112E-07
10 -154.2745594993 0.000000 0.156E-11 -154.2178434579 0.000000 0.590E-12 -154.0906862906 0.000000 0.329E-08
11 -154.2745594993 0.000000 0.405E-12 -154.2178434579 0.000000 0.171E-12 -154.0906862959 0.000000 0.885E-09
12 -154.2745594993 0.000000 0.978E-13 -154.2178434579 0.000000 0.408E-13 -154.0906862980 0.000000 0.409E-09
13 -154.2745594993 -0.000000 0.296E-13 -154.2178434579 0.000000 0.114E-13 -154.0906862988 0.000000 0.152E-09
14 -154.2745594993 -0.000000 0.729E-14 -154.2178434579 0.000000 0.291E-14 -154.0906862992 0.000000 0.450E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 57.532688 GB ] [ VIRT MEM : 64.434570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93503.633820 s ] [ CPU TIME: 6501512.773166 s ] <<<<< ..
.. >>>>> [ RES MEM : 50.991474 GB ] [ VIRT MEM : 57.892563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93504.515680 s ] [ CPU TIME: 6501519.111352 s ] <<<<< ..
* Energy of state 1 -154.2745594993090
* S^2 of state 1 -0.8772090954567550E-13
* Energy of state 2 -154.2178434578940
* S^2 of state 2 0.1207086527277713E-13
* Energy of state 3 -154.0906862991641
* S^2 of state 3 0.1906180591814522E-09
* Saved determinants 5701023
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.289884 1.222786 0.6340136
# Total weight 2.608247 1.222786 1.266487
.. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93663.661267 s ] [ CPU TIME: 6503320.433931 s ] <<<<< ..
* Number of generators 5586258
.. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93663.673691 s ] [ CPU TIME: 6503321.326852 s ] <<<<< ..
* Number of selectors 5586258
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2745594993090
* PT2 Energy denominator -154.2178434578940
* PT2 Energy denominator -154.0906862991641
.. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93672.640260 s ] [ CPU TIME: 6503536.190723 s ] <<<<< ..
* Number of generators 2607787
.. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93672.645914 s ] [ CPU TIME: 6503536.196308 s ] <<<<< ..
* Number of selectors 2607787
* Number of comb teeth 100
* pt2_n_tasks_max 261
* Number of tasks 2896017
* Number of fragmented tasks 11555
* Number of threads for PT2 58
* Memory (Gb) 113.5486108716205
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3754074809 0.775E-03 0.6151057728 0.0178615167 4211.2954
4 -154.3750056818 0.604E-03 0.6130722485 0.0177622924 5844.9280
7 -154.3753933078 0.380E-03 0.6154436805 0.0178229655 6118.6203
8 -154.3754804048 0.320E-03 0.6156345403 0.0178478260 6218.1772
9 -154.3754791792 0.290E-03 0.6167756903 0.0178177988 6816.4261
10 -154.3753438829 0.318E-03 0.6163448815 0.0177787265 6926.8699
12 -154.3756530039 0.395E-03 0.6183501382 0.0178227653 7251.4277
14 -154.3760106133 0.515E-03 0.6203536846 0.0178947835 8077.2715
15 -154.3761353347 0.495E-03 0.6206147779 0.0179281256 8311.3500
18 -154.3765333281 0.529E-03 0.6234448350 0.0179883321 8535.7825
19 -154.3765231787 0.500E-03 0.6234351102 0.0179853814 9116.4421
20 -154.3764831233 0.476E-03 0.6233909693 0.0179725700 9541.2457
22 -154.3764991070 0.438E-03 0.6229833880 0.0179909512 9667.6759
24 -154.3764434906 0.410E-03 0.6230733947 0.0179703698 10661.2225
28 -154.3766083652 0.364E-03 0.6238483421 0.0180095945 10849.6492
29 -154.3766786791 0.358E-03 0.6241544373 0.0180265802 11742.5946
31 -154.3765292417 0.352E-03 0.6230986307 0.0180019792 12269.5635
34 -154.3765816132 0.329E-03 0.6228817135 0.0180254043 12729.2777
40 -154.3768189277 0.314E-03 0.6238529378 0.0180755810 13009.9250
41 -154.3768177750 0.303E-03 0.6238909662 0.0180735170 13142.2395
42 -154.3767934575 0.297E-03 0.6240044450 0.0180624658 13799.2119
45 -154.3767584216 0.288E-03 0.6238379202 0.0180550910 13966.2508
46 -154.3766389438 0.282E-03 0.6230948830 0.0180349276 14073.3716
47 -154.3766262749 0.276E-03 0.6230805415 0.0180311246 14702.3280
50 -154.3765929592 0.266E-03 0.6229591985 0.0180235293 15521.7661
56 -154.3765548742 0.260E-03 0.6224305518 0.0180219538 15625.3439
58 -154.3765592751 0.251E-03 0.6225242956 0.0180205626 15731.6827
61 -154.3765778336 0.243E-03 0.6227522747 0.0180186945 16056.5036
62 -154.3765349100 0.243E-03 0.6224298051 0.0180129398 16245.4255
63 -154.3765457402 0.239E-03 0.6224277103 0.0180160173 16614.2841
67 -154.3765590298 0.233E-03 0.6224010462 0.0180205499 17472.3481
71 -154.3765646172 0.225E-03 0.6224171407 0.0180223513 18149.5920
81 -154.3765034751 0.218E-03 0.6219445534 0.0180140751 18836.4414
91 -154.3765042314 0.202E-03 0.6220304537 0.0180119455 18904.2056
92 -154.3764866287 0.200E-03 0.6219738897 0.0180076019 18918.6811
93 -154.3764768079 0.204E-03 0.6219117382 0.0180053913 19003.1399
94 -154.3764680515 0.202E-03 0.6219303875 0.0180025874 19123.3991
95 -154.3764529537 0.200E-03 0.6218546690 0.0179996505 19249.8123
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112951.178974 s ] [ CPU TIME: 7617429.409934 s ] <<<<< ..
* Number of generators 897778
.. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112951.181238 s ] [ CPU TIME: 7617429.412137 s ] <<<<< ..
* Number of selectors 897778
* Number of comb teeth 100
* pt2_n_tasks_max 90
* Number of tasks 981530
* Number of fragmented tasks 6824
* Number of threads for PT2 61
* Memory (Gb) 119.0324184747785
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3157587306 0.229E-02 0.5967286815 0.0173280009 2192.3529
4 -154.3182360716 0.312E-02 0.6126546300 0.0177131010 2416.5697
5 -154.3179862883 0.240E-02 0.6117117837 0.0176674740 2836.5358
6 -154.3179774079 0.194E-02 0.6116812098 0.0176674338 3126.9066
7 -154.3176382157 0.167E-02 0.6095432211 0.0176018983 3844.2907
12 -154.3178823921 0.103E-02 0.6121805728 0.0176105260 3850.6261
13 -154.3178333357 0.964E-03 0.6116757726 0.0176050936 3980.8435
14 -154.3177574299 0.894E-03 0.6109993726 0.0175957771 4453.1466
17 -154.3180735991 0.801E-03 0.6125123390 0.0176640685 4460.3288
18 -154.3178724159 0.755E-03 0.6116042710 0.0176232400 4717.8315
19 -154.3178441783 0.714E-03 0.6113707004 0.0176214468 5087.7555
20 -154.3177517405 0.670E-03 0.6108780865 0.0176021398 5094.7433
22 -154.3176829933 0.616E-03 0.6105885452 0.0175891526 5291.5249
24 -154.3176581041 0.558E-03 0.6106020292 0.0175819686 5568.0377
25 -154.3175408101 0.543E-03 0.6101701807 0.0175538276 5731.8226
27 -154.3174379225 0.511E-03 0.6092733521 0.0175438721 5842.3844
28 -154.3174740136 0.494E-03 0.6091798115 0.0175585409 5946.6262
29 -154.3173793717 0.486E-03 0.6085750546 0.0175417709 6059.6161
30 -154.3173689123 0.464E-03 0.6085708721 0.0175386834 6145.0699
31 -154.3173410934 0.441E-03 0.6083363637 0.0175359528 6187.4296
32 -154.3173360867 0.427E-03 0.6083807260 0.0175339838 6436.5295
33 -154.3172699020 0.426E-03 0.6079988079 0.0175224356 6530.1615
34 -154.3171839891 0.422E-03 0.6074042429 0.0175100636 6661.1136
35 -154.3172767377 0.421E-03 0.6076446438 0.0175348911 6724.6160
36 -154.3172910547 0.409E-03 0.6079204804 0.0175322697 6788.0430
37 -154.3171778656 0.412E-03 0.6072422264 0.0175127022 6811.0781
38 -154.3172351624 0.405E-03 0.6073946887 0.0175269337 7038.4342
39 -154.3172724904 0.390E-03 0.6076023377 0.0175339862 7258.1063
42 -154.3172068363 0.384E-03 0.6075926014 0.0175125587 7269.6465
43 -154.3172072026 0.375E-03 0.6076435745 0.0175102519 7607.1735
44 -154.3172976870 0.372E-03 0.6080988972 0.0175270503 8137.4475
53 -154.3170370148 0.350E-03 0.6069163794 0.0174715674 8256.3813
54 -154.3170107689 0.336E-03 0.6067552979 0.0174677952 8435.0863
58 -154.3169447978 0.319E-03 0.6064099640 0.0174550273 8495.1347
61 -154.3168253861 0.302E-03 0.6056991940 0.0174344236 8591.2836
62 -154.3168429983 0.297E-03 0.6056922924 0.0174408119 8640.6050
63 -154.3168994024 0.298E-03 0.6059765222 0.0174519197 8747.5645
65 -154.3168290818 0.293E-03 0.6056682337 0.0174372817 8810.5554
67 -154.3168935556 0.297E-03 0.6059859684 0.0174503920 8918.3965
69 -154.3168845644 0.294E-03 0.6061062303 0.0174443070 9096.1397
73 -154.3168222714 0.286E-03 0.6056093030 0.0174367971 9205.9897
74 -154.3168468187 0.283E-03 0.6057515941 0.0174411870 9360.1664
75 -154.3168443481 0.279E-03 0.6057552714 0.0174400288 9485.6786
78 -154.3168570277 0.277E-03 0.6057614708 0.0174446305 9996.1753
85 -154.3168846705 0.255E-03 0.6060802656 0.0174463805 10130.1926
87 -154.3168925206 0.253E-03 0.6060966578 0.0174488777 10209.0149
91 -154.3168700496 0.243E-03 0.6058999095 0.0174464902 10270.9405
92 -154.3168836611 0.240E-03 0.6059480068 0.0174498575 10287.1065
94 -154.3168854442 0.236E-03 0.6060980025 0.0174465794 10351.5299
96 -154.3169391014 0.230E-03 0.6064033403 0.0174565601 10387.3845
97 -154.3169666818 0.230E-03 0.6065784196 0.0174617045 10520.0436
98 -154.3169965192 0.229E-03 0.6068754788 0.0174644553 10628.6118
103 -154.3170108649 0.225E-03 0.6069568356 0.0174666953 10816.7126
105 -154.3170784500 0.226E-03 0.6073083283 0.0174804107 10926.7748
109 -154.3171707938 0.221E-03 0.6078739826 0.0174956237 10928.8052
110 -154.3171525329 0.220E-03 0.6077096030 0.0174932513 11085.1097
113 -154.3171058569 0.216E-03 0.6075752606 0.0174811009 11106.2242
114 -154.3170964695 0.214E-03 0.6075186128 0.0174792240 11169.2876
115 -154.3170915422 0.212E-03 0.6075144950 0.0174777206 11478.6087
119 -154.3171073087 0.217E-03 0.6075221336 0.0174824065 11961.5341
125 -154.3171575052 0.218E-03 0.6077678310 0.0174918531 12111.6100
132 -154.3171570072 0.208E-03 0.6077299201 0.0174928123 12157.3715
135 -154.3171221390 0.204E-03 0.6076104542 0.0174846471 12257.8225
137 -154.3170785411 0.204E-03 0.6073536004 0.0174768696 12262.0658
138 -154.3170636995 0.203E-03 0.6072998816 0.0174735271 12329.3749
140 -154.3170881039 0.202E-03 0.6075293745 0.0174758553 12413.3655
142 -154.3171075131 0.199E-03 0.6076359938 0.0174795594 12585.0656
143 -154.3171142247 0.198E-03 0.6076808643 0.0174807456 12683.5570
144 -154.3171415094 0.199E-03 0.6078311425 0.0174862687 12686.4227
148 -154.3171808402 0.200E-03 0.6080515049 0.0174938068 12752.8263
150 -154.3171521687 0.199E-03 0.6079565461 0.0174865677 12886.6149
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125861.370446 s ] [ CPU TIME: 8400811.854501 s ] <<<<< ..
* Number of generators 2095823
.. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125861.375141 s ] [ CPU TIME: 8400811.859130 s ] <<<<< ..
* Number of selectors 2095823
* Number of comb teeth 100
* pt2_n_tasks_max 210
* Number of tasks 2293569
* Number of fragmented tasks 9678
* Number of threads for PT2 62
* Memory (Gb) 120.9932539955154
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1864758250 0.121E-02 0.5781759821 0.0171704476 3744.0527
4 -154.1863731555 0.639E-03 0.5798360602 0.0171108832 4216.1866
5 -154.1866370231 0.500E-03 0.5802494334 0.0171869726 5366.2410
8 -154.1863845469 0.577E-03 0.5805804675 0.0170836100 6125.0973
12 -154.1867233930 0.688E-03 0.5822102878 0.0171488704 6180.0774
14 -154.1867473078 0.583E-03 0.5812397059 0.0171887328 6943.5128
18 -154.1866964797 0.498E-03 0.5807800394 0.0171798517 7801.5607
22 -154.1864080779 0.481E-03 0.5789121152 0.0171303028 8233.7426
24 -154.1862483410 0.456E-03 0.5780155894 0.0171004505 8544.0108
26 -154.1861224350 0.429E-03 0.5772810127 0.0170802923 8922.8299
27 -154.1861363325 0.413E-03 0.5775155432 0.0170812360 9476.7199
32 -154.1862589478 0.390E-03 0.5779434033 0.0171090258 11027.7088
34 -154.1861207168 0.389E-03 0.5775315505 0.0170743610 11052.2328
42 -154.1861848207 0.355E-03 0.5782987515 0.0170750071 11336.2940
44 -154.1862064953 0.335E-03 0.5784053958 0.0170780151 11685.2902
45 -154.1862652777 0.333E-03 0.5787255649 0.0170893741 12111.3301
48 -154.1862348455 0.308E-03 0.5788898424 0.0170740344 12148.5470
50 -154.1862226579 0.296E-03 0.5788562209 0.0170709810 12331.9899
52 -154.1862885287 0.283E-03 0.5792417136 0.0170828945 12490.7922
54 -154.1861977482 0.280E-03 0.5784775032 0.0170724730 12568.6840
55 -154.1861899808 0.275E-03 0.5783934242 0.0170723726 12688.4671
58 -154.1863105234 0.265E-03 0.5791594148 0.0170904750 12811.6913
60 -154.1862263904 0.258E-03 0.5786080678 0.0170758799 12854.4605
61 -154.1862834664 0.261E-03 0.5788171523 0.0170883186 13017.4231
62 -154.1862227254 0.263E-03 0.5783592848 0.0170794034 13347.5956
65 -154.1863039439 0.255E-03 0.5788455445 0.0170950710 13428.2067
67 -154.1863557311 0.251E-03 0.5792066251 0.0171041460 13462.6420
69 -154.1863246154 0.244E-03 0.5788912768 0.0171018710 13521.5934
70 -154.1863427576 0.241E-03 0.5789031642 0.0171068927 13598.0751
71 -154.1863242214 0.238E-03 0.5788445577 0.0171019598 13731.2486
72 -154.1863396633 0.235E-03 0.5789202205 0.0171042315 13803.9892
74 -154.1863263115 0.228E-03 0.5787958351 0.0171029423 13847.1050
75 -154.1863324890 0.225E-03 0.5788973314 0.0171016592 13965.1384
76 -154.1863353560 0.222E-03 0.5789004211 0.0171037680 13986.1766
77 -154.1863440825 0.219E-03 0.5790268520 0.0171035459 14102.2254
78 -154.1863132777 0.219E-03 0.5787497252 0.0171003837 14448.3627
79 -154.1863104960 0.216E-03 0.5787497724 0.0170996070 14457.2002
82 -154.1863169151 0.208E-03 0.5786433425 0.0171045524 14461.8328
83 -154.1863208741 0.206E-03 0.5786772663 0.0171048432 14594.0035
84 -154.1863235204 0.203E-03 0.5786808619 0.0171051615 14960.2527
87 -154.1864029969 0.193E-03 0.5793973776 0.0171121035 14988.0368
89 -154.1863949290 0.190E-03 0.5794346451 0.0171081743 15012.1431
90 -154.1864207409 0.189E-03 0.5795279311 0.0171137376 15667.5695
========== ================= =========== =============== =============== =================
n_d = 9874461
Using pt2-matching weight in selection
# PT2 weight 1.289884 1.222786 0.6340136
# Total weight 2.608247 1.222786 1.266487
.. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141562.105232 s ] [ CPU TIME: 9370437.041157 s ] <<<<< ..
* Number of generators 5586258
.. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141562.117319 s ] [ CPU TIME: 9370437.053163 s ] <<<<< ..
* Number of selectors 5586258
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.375866 1.219348 0.5960686
# Total weight 2.782107 1.219348 1.190689
* Correlation ratio 0.8638562488400500
Summary at N_det = 5701023
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.27455950 -154.21784346 -154.09068630
# Excit. (au) 0.00000000 0.05671604 0.18387320
# Excit. (eV) 0.00000000 1.54332270 5.00344658
# PT2 -0.10189345 0.00020012 -0.09930659 0.00019767 -0.09584900 0.00018302
# rPT2 -0.10009184 0.00019658 -0.09760002 0.00019427 -0.09423456 0.00017994
#
# E+PT2 -154.37645295 0.00020012 -154.31715005 0.00019767 -154.18653530 0.00018302
# E+rPT2 -154.37465134 0.00019658 -154.31544348 0.00019427 -154.18492086 0.00017994
# Excit. (au) 0.00000000 0.00028301 0.05930290 0.00028128 0.18991766 0.00027119
# Excit. (eV) 0.00000000 0.00770118 1.61371480 0.00765411 5.16792465 0.00737955
# ============ ============================= ============================= =============================
N_det = 5701023
N_states = 3
N_sop = 368756
* State 1
< S^2 > = -8.772090954567550E-014
E = -154.274559499309
Variance = 0.621854669024547
PT norm = 0.134162776270200
PT2 = -0.101893454370692
rPT2 = -0.100091836295808
E+PT2 = -154.376452953680 +/- 2.001204234199906E-004
E+rPT2 = -154.374651335605 +/- 1.965820158332264E-004
* State 2
< S^2 > = 1.207086527277713E-014
E = -154.217843457894
Variance = 0.607976845947415
PT norm = 0.132232320540259
PT2 = -9.930659331150392E-002
rPT2 = -9.760001924331012E-002
E+PT2 = -154.317150051206 +/- 1.976668078129733E-004
E+rPT2 = -154.315443477137 +/- 1.942699231036356E-004
* State 3
< S^2 > = 1.906180591814522E-010
E = -154.090686299164
Variance = 0.580264556395675
PT norm = 0.130889622379632
PT2 = -9.584899896112353E-002
rPT2 = -9.423456362995469E-002
E+PT2 = -154.186535298125 +/- 1.830238281977089E-004
E+rPT2 = -154.184920862794 +/- 1.799410611590255E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.671604141494413E-002 1.54332269886690
Delta E = 0.183873200144831 5.00344658084760
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.930290247413204E-002 1.61371480120441
Delta E = 0.189917655554399 5.16792465447806
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.920785846743115E-002 1.61112852103970
Delta E = 0.189730472810680 5.16283115059433
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.343727145089
Vee = 149.389423307353
Vecp = 0.000000000000000E+000
T = 154.229924731383
State 2
---------
Vnn = 99.4498196070447
Ven = -557.126089408452
Vee = 149.296037633562
Vecp = 0.000000000000000E+000
T = 154.162388709952
State 3
---------
Vnn = 99.4498196070447
Ven = -552.472731514374
Vee = 145.146964932484
Vecp = 0.000000000000000E+000
T = 153.785260675681
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1147 -154.38301412
-0.1336 -154.37830925
-0.1597 -154.37668871
-0.1952 -154.37610771
-0.2487 -154.37716636
-0.3182 -154.37937116
-0.4114 -154.38218287
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1136 -154.32120107 0.06181305 1.68201950
-0.1343 -154.31645456 0.06185469 1.68315263
-0.1583 -154.31543725 0.06125147 1.66673803
-0.1920 -154.31586732 0.06024039 1.63922514
-0.2396 -154.31727019 0.05989618 1.62985859
-0.3066 -154.31959949 0.05977166 1.62647046
-0.4102 -154.32332935 0.05885352 1.60148635
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1056 -154.19709049 0.18592364 5.05924181
-0.1248 -154.18998223 0.18832702 5.12464135
-0.1552 -154.18830857 0.18838014 5.12608681
-0.1982 -154.18713998 0.18896773 5.14207585
-0.2480 -154.18818692 0.18897944 5.14239458
-0.3073 -154.18848896 0.19088220 5.19417132
-0.3927 -154.19069790 0.19148497 5.21057346
=========== =================== =================== ===================
* Number of unique beta determinants 1096376
* Number of unique alpha determinants 1096376
.. >>>>> [ RES MEM : 55.449131 GB ] [ VIRT MEM : 64.278984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147787.729773 s ] [ CPU TIME: 9795055.931297 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 15035927
* Number of threads for diagonalization 72
* Memory(Gb) 24.94411351159215
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.2124371211 0.002168 0.605E-02 -153.8266784908 0.128460 0.212E+00 -148.9864017239 3.439093 0.724E+04
2 -154.2290974568 0.000242 0.648E-03 -154.0698465831 0.008128 0.163E-01 -150.3843842059 0.370902 0.210E+05
3 -154.2304680001 0.000045 0.975E-04 -154.0963563774 0.002175 0.180E-02 -153.6866798349 0.411910 0.124E+04
4 -154.2306947293 0.000012 0.211E-04 -154.1000984096 0.000498 0.357E-03 -153.9478618079 0.117716 0.154E+00
5 -154.2543317421 0.016286 0.114E-01 -154.2307481352 0.000002 0.452E-05 -154.1008122541 0.000165 0.936E-04
6 -154.2834049713 0.007604 0.221E-02 -154.2307620532 0.000001 0.130E-05 -154.1010295979 0.000071 0.289E-04
7 -154.2883083243 0.002868 0.391E-03 -154.2307653616 0.000000 0.223E-06 -154.1011085380 0.000032 0.136E-04
8 -154.2893100881 0.001121 0.968E-04 -154.2307660081 0.000000 0.552E-07 -154.1011401151 0.000017 0.564E-05
9 -154.2895581267 0.000647 0.219E-04 -154.2307661571 0.000000 0.139E-07 -154.1011550654 0.000011 0.225E-05
10 -154.2896201823 0.000461 0.713E-05 -154.2307661969 0.000000 0.392E-08 -154.1011611615 0.000007 0.111E-05
11 -154.2896358202 0.000433 0.199E-05 -154.2307662082 0.000000 0.112E-08 -154.1011637974 0.000007 0.460E-06
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