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

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 07/03/2021 09:21:33
===============
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 : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010731 s ] [ CPU TIME: 0.871437 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012852 s ] [ CPU TIME: 0.996893 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029324 s ] [ CPU TIME: 1.976642 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038314 s ] [ CPU TIME: 2.506272 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034512 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065303 s ] [ CPU TIME: 4.092917 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034569 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069007 s ] [ CPU TIME: 4.322755 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034599 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076571 s ] [ CPU TIME: 4.686456 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083027 s ] [ CPU TIME: 4.994256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034985 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087452 s ] [ CPU TIME: 5.276089 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034985 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088475 s ] [ CPU TIME: 5.344057 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036461 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.236844 s ] [ CPU TIME: 13.964001 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.240322 s ] [ CPU TIME: 14.190683 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.244313 s ] [ CPU TIME: 14.450693 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246907 s ] [ CPU TIME: 14.620170 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 : 7858.76588900000 s
wall time : 124.972547769547 s ( x 62.8839375467629 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.375095 GB ] [ VIRT MEM : 12.871365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.233967 s ] [ CPU TIME: 7866.703175 s ] <<<<< ..
Buffers : 527.9827 MB / core
7.187500 % in 52.6145820617676 s 7020.76345825195 MB
7.500000 % in 107.808668851852 s 7553.02173995972 MB
60.93750 % in 164.429688930511 s 7473.02292251587 MB
91.56250 % in 205.023200988770 s 7470.42505645752 MB
Molecular integrals provided:
Size of MO map 7441.33552932739 MB
Number of MO integrals: 388544829
cpu time : 14421.3293010000 s
wall time : 220.552431106567 s ( x 65.3873059963317 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.627800 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.629619 s ] [ CPU TIME: 22286.446659 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.627800 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.631326 s ] [ CPU TIME: 22286.556138 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 3
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.627888 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.674559 s ] [ CPU TIME: 22288.451491 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.627888 GB ] [ VIRT MEM : 22.100105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.675164 s ] [ CPU TIME: 22288.494295 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.635380 GB ] [ VIRT MEM : 22.107563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.785100 s ] [ CPU TIME: 22292.714876 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.635460 GB ] [ VIRT MEM : 22.107563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.807590 s ] [ CPU TIME: 22294.262762 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.635460 GB ] [ VIRT MEM : 22.107563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.808250 s ] [ CPU TIME: 22294.309776 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.635708 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.810253 s ] [ CPU TIME: 22294.451507 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.812768 s ] [ CPU TIME: 22294.623179 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.813380 s ] [ CPU TIME: 22294.667191 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.814755 s ] [ CPU TIME: 22294.764851 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.637932 GB ] [ VIRT MEM : 22.115021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.815365 s ] [ CPU TIME: 22294.808444 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.639137 GB ] [ VIRT MEM : 22.139656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.849812 s ] [ CPU TIME: 22297.220553 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.639137 GB ] [ VIRT MEM : 22.139656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.851335 s ] [ CPU TIME: 22297.329023 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.641624 GB ] [ VIRT MEM : 22.205875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.891545 s ] [ CPU TIME: 22299.447594 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.641624 GB ] [ VIRT MEM : 22.205875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.892200 s ] [ CPU TIME: 22299.494048 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 15.642010 GB ] [ VIRT MEM : 22.209785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.922440 s ] [ CPU TIME: 22301.608304 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 15.642010 GB ] [ VIRT MEM : 22.209785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.924068 s ] [ CPU TIME: 22301.722572 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.700940 s ] [ CPU TIME: 24492.262564 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.701571 s ] [ CPU TIME: 24492.307863 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.702742 s ] [ CPU TIME: 24492.389705 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.703899 s ] [ CPU TIME: 24492.470960 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.704184 s ] [ CPU TIME: 24492.491256 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.824478 GB ] [ VIRT MEM : 24.398270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.704836 s ] [ CPU TIME: 24492.537076 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.716253 s ] [ CPU TIME: 24493.342910 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.716866 s ] [ CPU TIME: 24493.386600 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.718844 s ] [ CPU TIME: 24493.526315 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.729696 s ] [ CPU TIME: 24494.284572 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.731455 s ] [ CPU TIME: 24494.408836 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.732448 s ] [ CPU TIME: 24494.479044 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.733453 s ] [ CPU TIME: 24494.550000 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.734091 s ] [ CPU TIME: 24494.595326 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.833408 GB ] [ VIRT MEM : 24.409641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.734390 s ] [ CPU TIME: 24494.616395 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 -153.6597218772 0.000000 0.632E-22 -153.6394590448 0.000000 0.489E-21 -153.5132024812 0.000000 0.183E-10
2 -153.6597218772 0.000000 0.695E-22 -153.6394590448 0.000000 0.766E-22 -153.5132024812 0.000000 0.465E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.841183 GB ] [ VIRT MEM : 24.416489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.579509 s ] [ CPU TIME: 24554.468248 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.841183 GB ] [ VIRT MEM : 24.416489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.581213 s ] [ CPU TIME: 24554.588920 s ] <<<<< ..
* Energy of state 1 -153.6597218772249
* S^2 of state 1 0.1769837996086312E-23
* Energy of state 2 -153.6394590447983
* S^2 of state 2 0.1176914121541930E-24
* Energy of state 3 -153.5132024812179
* S^2 of state 3 0.5503101321158594E-10
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.915159 s ] [ CPU TIME: 24568.865378 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 2.137952 1.000000 2.384436
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.916139 s ] [ CPU TIME: 24568.934842 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.919439 s ] [ CPU TIME: 24569.168912 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.920408 s ] [ CPU TIME: 24569.237044 s ] <<<<< ..
* Number of generators 1228
.. >>>>> [ RES MEM : 17.842735 GB ] [ VIRT MEM : 24.416500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.920717 s ] [ CPU TIME: 24569.259081 s ] <<<<< ..
* Number of selectors 1228
* Number of comb teeth 10
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6597218772249
* PT2 Energy denominator -153.6394590447983
* PT2 Energy denominator -153.5132024812179
.. >>>>> [ RES MEM : 17.854313 GB ] [ VIRT MEM : 24.439842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.953199 s ] [ CPU TIME: 24571.549507 s ] <<<<< ..
* Number of generators 693
.. >>>>> [ RES MEM : 17.854313 GB ] [ VIRT MEM : 24.439842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.953478 s ] [ CPU TIME: 24571.569869 s ] <<<<< ..
* Number of selectors 693
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 693
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508509535714984
========== ================= =========== =============== =============== =================
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 : 17.890369 GB ] [ VIRT MEM : 24.499550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.010825 s ] [ CPU TIME: 24574.952919 s ] <<<<< ..
3 -154.2954996373 0.179 2.3238158893 0.2837480838 72.8814
16 -154.4094830754 0.349E-01 2.4532304987 0.3668760027 75.3410
316 -154.4297024108 0.496E-02 2.4780851242 0.3789158738 77.4732
328 -154.4303614518 0.481E-02 2.4789500309 0.3794557968 79.5990
365 -154.4299220156 0.460E-02 2.4782054800 0.3792223494 80.9391
385 -154.4289318454 0.449E-02 2.4771427036 0.3780766280 84.0627
387 -154.4287760338 0.447E-02 2.4770197216 0.3778292414 85.2261
395 -154.4299029318 0.441E-02 2.4782549896 0.3791141907 87.2341
397 -154.4294802299 0.443E-02 2.4776442682 0.3787791030 88.4581
424 -154.4295469287 0.430E-02 2.4774696733 0.3790286401 89.4783
455 -154.4302470999 0.405E-02 2.4785906451 0.3793290065 90.5460
457 -154.4298771305 0.407E-02 2.4780560582 0.3790363060 91.9742
459 -154.4299548607 0.406E-02 2.4781591948 0.3791000858 93.8661
465 -154.4299735709 0.401E-02 2.4782551945 0.3790151593 95.3162
477 -154.4302147527 0.393E-02 2.4786428006 0.3791178227 96.3422
493 -154.4305686102 0.385E-02 2.4790012021 0.3795187945 97.4522
521 -154.4306389301 0.375E-02 2.4790914049 0.3796090189 98.8527
530 -154.4296985010 0.374E-02 2.4779250548 0.3786366562 99.8841
535 -154.4297754254 0.371E-02 2.4780570624 0.3786585611 101.3455
549 -154.4301512819 0.367E-02 2.4784785727 0.3791614584 103.2320
591 -154.4303649181 0.353E-02 2.4786576529 0.3793686678 104.3102
603 -154.4307102172 0.347E-02 2.4791167227 0.3796533465 107.3552
615 -154.4308829066 0.341E-02 2.4794005435 0.3797205208 108.3904
642 -154.4308928602 0.331E-02 2.4795118916 0.3795604841 109.5883
674 -154.4313889027 0.320E-02 2.4801354403 0.3799895219 110.7497
676 -154.4315819832 0.320E-02 2.4803424542 0.3802177784 111.8580
679 -154.4315812008 0.319E-02 2.4803656797 0.3801837600 113.4519
692 -154.4309336579 0.00 2.4802529464 0.3787535509 113.9022
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.163799 GB ] [ VIRT MEM : 24.714321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.976368 s ] [ CPU TIME: 32743.022393 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 18.163799 GB ] [ VIRT MEM : 24.714321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.987319 s ] [ CPU TIME: 32743.798588 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508012774214148
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.170898 GB ] [ VIRT MEM : 24.719536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.161046 s ] [ CPU TIME: 33329.821681 s ] <<<<< ..
* Number of generators 539
.. >>>>> [ RES MEM : 18.170898 GB ] [ VIRT MEM : 24.719536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.161335 s ] [ CPU TIME: 33329.842450 s ] <<<<< ..
* Number of selectors 539
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 539
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508398984745145
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1094287249 0.125 2.1921301063 0.2530983551 88.1102
538 -154.1974198123 0.00 2.3208008937 0.3130358364 88.1219
========== ================= =========== =============== =============== =================
n_d = 9077
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 2.137952 1.000000 2.384436
.. >>>>> [ RES MEM : 18.249889 GB ] [ VIRT MEM : 24.799049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.323626 s ] [ CPU TIME: 39645.016701 s ] <<<<< ..
* Number of generators 1228
.. >>>>> [ RES MEM : 18.249889 GB ] [ VIRT MEM : 24.799049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.323917 s ] [ CPU TIME: 39645.038392 s ] <<<<< ..
* Number of selectors 1228
* Number of comb teeth 10
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.126874 1.043798 0.8501745
# Total weight 2.409203 1.043798 2.027186
* Correlation ratio 0.3495899267041391E-01
Summary at N_det = 5241
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.65972188 -153.63945904 -153.51320248
# Excit. (au) 0.00000000 0.02026283 0.14651940
# Excit. (eV) 0.00000000 0.55137997 3.98699740
# PT2 -0.77121178 0.00000000 -0.71834118 ************** -0.68421733 0.00000000
# rPT2 -0.55935434 0.00000000 -0.54895574 ************** -0.52109570 0.00000000
#
# E+PT2 -154.43093366 0.00000000 -154.35780022 ************** -154.19741981 0.00000000
# E+rPT2 -154.21907622 0.00000000 -154.18841479 ************** -154.03429818 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.07313344 ************** 0.23351385 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.99006294 ************** 6.35423787 0.00000000
# ============ ============================= ============================= =============================
N_det = 5241
N_states = 3
N_sop = 2621
* State 1
< S^2 > = 1.769837996086312E-024
E = -153.659721877225
Variance = 2.48025294640995
PT norm = 0.615429566173573
PT2 = -0.771211780721110
rPT2 = -0.559354338711347
E+PT2 = -154.430933657946 +/- 0.000000000000000E+000
E+rPT2 = -154.219076215936 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.176914121541930E-025
E = -153.639459044798
Variance = 2.42127609654830
PT norm = 0.555481196745241
PT2 = -0.718341176861456
rPT2 = -0.548955743892086
E+PT2 = -154.357800221660 +/- 3.402823466385289E+038
E+rPT2 = -154.188414788690 +/- 2.600434929102300E+038
* State 3
< S^2 > = 5.503101321158594E-011
E = -153.513202481218
Variance = 2.32080089365735
PT norm = 0.559496055793604
PT2 = -0.684217331089036
rPT2 = -0.521095702109438
E+PT2 = -154.197419812307 +/- 0.000000000000000E+000
E+rPT2 = -154.034298183327 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 2.026283242651061E-002 0.551379970234138
Delta E = 0.146519396006909 3.98699740038887
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.313343628616464E-002 1.99006294252465
Delta E = 0.233513845638983 6.35423787491953
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.066142724577503E-002 0.834340258373392
Delta E = 0.184778032608818 5.02806833591910
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 18.249889 GB ] [ VIRT MEM : 24.799049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.340598 s ] [ CPU TIME: 39646.213086 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.303774097567
Vee = 149.756923613725
Vecp = 0.000000000000000E+000
T = 153.437308999573
State 2
---------
Vnn = 99.4498196070447
Ven = -556.214672740442
Vee = 149.713986147432
Vecp = 0.000000000000000E+000
T = 153.411407941166
State 3
---------
Vnn = 99.4498196070447
Ven = -550.097646468070
Vee = 144.652734240138
Vecp = 0.000000000000000E+000
T = 152.481890139670
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.408757 s ] [ CPU TIME: 39650.899871 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.411992 s ] [ CPU TIME: 39651.115242 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.415032 s ] [ CPU TIME: 39651.323923 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 18.289200 GB ] [ VIRT MEM : 24.840000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.444986 s ] [ CPU TIME: 39653.403805 s ] <<<<< ..
* Number of unique alpha determinants 4208
* Number of unique beta determinants 4208
.. >>>>> [ RES MEM : 18.186237 GB ] [ VIRT MEM : 24.732414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 588.895053 s ] [ CPU TIME: 39685.684909 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 14322
* Number of threads for diagonalization 72
* Memory(Gb) 0.3832319751381874E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.6597219551 0.000000 0.159E+00 -153.6394638403 0.000003 0.824E-01 -153.5132125479 0.000008 0.121E+00
2 -153.7813095238 0.001204 0.797E-02 -153.7241979463 0.000014 0.112E-01 -153.6210486899 0.000302 0.360E-01
3 -153.7888196174 0.000332 0.329E-03 -153.7297516244 0.000001 0.544E-03 -153.6303241470 0.000047 0.172E-02
4 -153.7891730817 0.000105 0.158E-04 -153.7303954578 0.000001 0.625E-04 -153.6317619704 0.000014 0.310E-03
5 -153.7891899405 0.000016 0.199E-05 -153.7304427736 0.000000 0.198E-05 -153.6318547242 0.000075 0.266E-03
6 -153.7891921049 0.000000 0.202E-06 -153.7304448322 0.000000 0.103E-06 -153.6318624298 0.000027 0.418E-02
7 -153.7891923481 0.000000 0.132E-07 -153.7304449105 0.000000 0.306E-08 -153.6318616931 0.000011 0.138E-02
8 -153.7891923591 0.000000 0.526E-09 -153.7304449133 0.000000 0.891E-10 -153.6318618382 0.000001 0.318E-04
9 -153.7891923596 0.000000 0.223E-10 -153.7304449134 0.000000 0.380E-11 -153.6318619896 0.000000 0.805E-05
10 -153.7891923596 0.000000 0.484E-12 -153.7304449134 0.000000 0.157E-12 -153.6318620110 0.000000 0.337E-06
11 -153.7891923596 0.000000 0.132E-13 -153.7304449134 0.000000 0.677E-14 -153.6318620185 0.000000 0.308E-08
12 -153.7891923596 0.000000 0.435E-15 -153.7304449134 0.000000 0.447E-15 -153.6318620193 0.000000 0.106E-09
13 -153.7891923596 0.000000 0.180E-16 -153.7304449134 0.000000 0.261E-16 -153.6318620193 0.000000 0.161E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.222275 GB ] [ VIRT MEM : 24.752457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.496682 s ] [ CPU TIME: 40087.924555 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.213367 GB ] [ VIRT MEM : 24.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.498418 s ] [ CPU TIME: 40088.050133 s ] <<<<< ..
* Energy of state 1 -153.7891923595943
* S^2 of state 1 0.2548212637167921E-09
* Energy of state 2 -153.7304449133610
* S^2 of state 2 0.4682075818979647E-12
* Energy of state 3 -153.6318620193390
* S^2 of state 3 0.2678902304453258E-10
* Saved determinants 14322
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.126874 1.043798 0.8501745
# Total weight 2.431571 1.043798 1.811171
.. >>>>> [ RES MEM : 18.214191 GB ] [ VIRT MEM : 24.739826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.273812 s ] [ CPU TIME: 40120.774228 s ] <<<<< ..
* Number of generators 11064
.. >>>>> [ RES MEM : 18.214191 GB ] [ VIRT MEM : 24.739826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.274145 s ] [ CPU TIME: 40120.797773 s ] <<<<< ..
* Number of selectors 11064
* Number of comb teeth 81
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.7891923595943
* PT2 Energy denominator -153.7304449133610
* PT2 Energy denominator -153.6318620193390
.. >>>>> [ RES MEM : 18.228996 GB ] [ VIRT MEM : 24.755203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.301202 s ] [ CPU TIME: 40122.712814 s ] <<<<< ..
* Number of generators 4477
.. >>>>> [ RES MEM : 18.228996 GB ] [ VIRT MEM : 24.755203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.301492 s ] [ CPU TIME: 40122.734362 s ] <<<<< ..
* Number of selectors 4477
* Number of comb teeth 45
* pt2_n_tasks_max 1
* Number of tasks 4477
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4732012889906764
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3487014056 0.105E-02 2.2353247038 0.1826854893 307.8050
73 -154.3491743297 0.451E-04 2.2370346656 0.1828185073 310.3272
113 -154.3491947847 0.257E-04 2.2371607495 0.1828220481 312.9403
120 -154.3491969011 0.251E-04 2.2371495980 0.1828234703 319.0128
123 -154.3491682856 0.221E-04 2.2370239911 0.1828160080 327.0458
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.581318 GB ] [ VIRT MEM : 24.987694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 922.493574 s ] [ CPU TIME: 63564.369205 s ] <<<<< ..
* Number of generators 2175
.. >>>>> [ RES MEM : 18.581318 GB ] [ VIRT MEM : 24.987694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 922.493839 s ] [ CPU TIME: 63564.390072 s ] <<<<< ..
* Number of selectors 2175
* Number of comb teeth 39
* pt2_n_tasks_max 1
* Number of tasks 2175
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4730358580127358
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3099078553 0.455E-03 2.2397504426 0.1978819546 734.3343
1099 -154.3101915546 0.00 2.2408417923 0.1979689563 734.3616
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.719635 GB ] [ VIRT MEM : 25.123627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1656.921546 s ] [ CPU TIME: 116247.081205 s ] <<<<< ..
* Number of generators 4417
.. >>>>> [ RES MEM : 18.719635 GB ] [ VIRT MEM : 25.123627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1656.921840 s ] [ CPU TIME: 116247.102852 s ] <<<<< ..
* Number of selectors 4417
* Number of comb teeth 53
* pt2_n_tasks_max 1
* Number of tasks 4417
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4731972202286124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1434586373 0.923E-03 2.1446457250 0.1561064321 323.2936
136 -154.1437284621 0.145E-04 2.1453808627 0.1561768803 329.0904
141 -154.1437294025 0.137E-04 2.1453664427 0.1561779252 336.8439
154 -154.1437348460 0.125E-04 2.1453715414 0.1561798336 347.6523
========== ================= =========== =============== =============== =================
n_d = 24806
Using pt2-matching weight in selection
# PT2 weight 1.126874 1.043798 0.8501745
# Total weight 2.431571 1.043798 1.811171
.. >>>>> [ RES MEM : 18.711208 GB ] [ VIRT MEM : 25.114250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2004.630583 s ] [ CPU TIME: 141158.748176 s ] <<<<< ..
* Number of generators 11064
.. >>>>> [ RES MEM : 18.711208 GB ] [ VIRT MEM : 25.114250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2004.630889 s ] [ CPU TIME: 141158.770855 s ] <<<<< ..
* Number of selectors 11064
* Number of comb teeth 81
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.193761 1.210038 0.6922828
# Total weight 2.575899 1.210038 1.474806
* Correlation ratio 0.2402809299155305
Summary at N_det = 14322
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.78919236 -153.73044491 -153.63186202
# Excit. (au) 0.00000000 0.05874745 0.15733034
# Excit. (eV) 0.00000000 1.59860006 4.28117829
# PT2 -0.55997593 0.00002206 -0.57974664 0.00000000 -0.51187318 0.00001225
# rPT2 -0.47342606 0.00001865 -0.48394129 0.00000000 -0.44272798 0.00001060
#
# E+PT2 -154.34916829 0.00002206 -154.31019155 0.00000000 -154.14373520 0.00001225
# E+rPT2 -154.26261842 0.00001865 -154.21438620 0.00000000 -154.07459000 0.00001060
# Excit. (au) 0.00000000 0.00003120 0.03897673 0.00002206 0.20543309 0.00002523
# Excit. (eV) 0.00000000 0.00084891 1.06061129 0.00060027 5.59012122 0.00068664
# ============ ============================= ============================= =============================
N_det = 14322
N_states = 3
N_sop = 4109
* State 1
< S^2 > = 2.548212637167921E-010
E = -153.789192359594
Variance = 2.23702399106208
PT norm = 0.427569886699314
PT2 = -0.559975926035783
rPT2 = -0.473426063092369
E+PT2 = -154.349168285630 +/- 2.205963420911278E-005
E+rPT2 = -154.262618422687 +/- 1.865009778332979E-005
* State 2
< S^2 > = 4.682075818979647E-013
E = -153.730444913361
Variance = 2.24084179227544
PT norm = 0.444937025078731
PT2 = -0.579746641276347
rPT2 = -0.483941289325015
E+PT2 = -154.310191554637 +/- 0.000000000000000E+000
E+rPT2 = -154.214386202686 +/- 0.000000000000000E+000
* State 3
< S^2 > = 2.678902304453258E-011
E = -153.631862019339
Variance = 2.14537292267971
PT norm = 0.395195977016183
PT2 = -0.511873179179357
rPT2 = -0.442727984440738
E+PT2 = -154.143735198518 +/- 1.225184213895233E-005
E+rPT2 = -154.074590003780 +/- 1.059683061449065E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.874744623329775E-002 1.59860006111818
Delta E = 0.157330340255299 4.28117829239890
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 3.897673099273424E-002 1.06061128682485
Delta E = 0.205433087111726 5.59012121664555
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.823222000067062E-002 1.31246606932908
Delta E = 0.188028418906924 5.11651588671433
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.598974352833
Vee = 149.721033123037
Vecp = 0.000000000000000E+000
T = 153.638929263157
State 2
---------
Vnn = 99.4498196070447
Ven = -556.207809581036
Vee = 149.516502569043
Vecp = 0.000000000000000E+000
T = 153.511042491587
State 3
---------
Vnn = 99.4498196070447
Ven = -551.941449028581
Vee = 145.672819640648
Vecp = 0.000000000000000E+000
T = 153.186947761549
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5594 -154.50251635
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5490 -154.40770690 0.09480946 2.57989769
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5211 -154.30221328 0.20030308 5.45052645
=========== =================== =================== ===================
* Number of unique alpha determinants 8325
* Number of unique beta determinants 8325
.. >>>>> [ RES MEM : 18.830963 GB ] [ VIRT MEM : 25.226189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2005.944834 s ] [ CPU TIME: 141242.017357 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 39130
* Number of threads for diagonalization 72
* Memory(Gb) 0.9001149982213974E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.7891928175 0.000000 0.381E-01 -153.7304451510 0.000000 0.390E-01 -153.6318642061 0.000002 0.208E-01
2 -153.8614913976 0.000011 0.212E-02 -153.8043824673 0.000021 0.153E-02 -153.6755223786 0.000016 0.185E-02
3 -153.8626883703 0.000002 0.245E-03 -153.8053394133 0.000001 0.172E-03 -153.6763683310 0.000001 0.275E-03
4 -153.8628275380 0.000000 0.631E-05 -153.8054272470 0.000000 0.967E-05 -153.6764925801 0.000004 0.254E-04
5 -153.8628356031 0.000000 0.364E-06 -153.8054363688 0.000000 0.120E-05 -153.6765092265 0.000003 0.807E-04
6 -153.8628360432 0.000000 0.140E-07 -153.8054374732 0.000000 0.700E-07 -153.6765096878 0.000006 0.806E-04
7 -153.8628360629 0.000000 0.954E-09 -153.8054375533 0.000000 0.355E-08 -153.6765097668 0.000001 0.151E-04
8 -153.8628360638 0.000000 0.338E-10 -153.8054375577 0.000000 0.178E-09 -153.6765098156 0.000000 0.209E-05
9 -153.8628360638 0.000000 0.223E-11 -153.8054375579 0.000000 0.707E-11 -153.6765098198 0.000000 0.198E-06
10 -153.8628360638 0.000000 0.829E-13 -153.8054375579 0.000000 0.263E-12 -153.6765098203 0.000000 0.138E-07
11 -153.8628360638 0.000000 0.549E-14 -153.8054375579 0.000000 0.980E-14 -153.6765098204 0.000000 0.860E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.889462 GB ] [ VIRT MEM : 25.284134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2018.805556 s ] [ CPU TIME: 142074.253270 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.868546 GB ] [ VIRT MEM : 25.257759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2018.808643 s ] [ CPU TIME: 142074.469512 s ] <<<<< ..
* Energy of state 1 -153.8628360637983
* S^2 of state 1 0.1047563795166350E-10
* Energy of state 2 -153.8054375579422
* S^2 of state 2 0.4310979738893176E-11
* Energy of state 3 -153.6765098204197
* S^2 of state 3 0.8744059488498903E-10
* Saved determinants 39130
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.193761 1.210038 0.6922828
# Total weight 2.562503 1.210038 1.439329
.. >>>>> [ RES MEM : 18.849777 GB ] [ VIRT MEM : 25.235493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2020.242583 s ] [ CPU TIME: 142124.861664 s ] <<<<< ..
* Number of generators 35690
.. >>>>> [ RES MEM : 18.849777 GB ] [ VIRT MEM : 25.235493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2020.243000 s ] [ CPU TIME: 142124.892400 s ] <<<<< ..
* Number of selectors 35690
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.8628360637983
* PT2 Energy denominator -153.8054375579422
* PT2 Energy denominator -153.6765098204197
.. >>>>> [ RES MEM : 18.889435 GB ] [ VIRT MEM : 25.274628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2020.298304 s ] [ CPU TIME: 142128.863122 s ] <<<<< ..
* Number of generators 17746
.. >>>>> [ RES MEM : 18.889435 GB ] [ VIRT MEM : 25.274628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2020.298621 s ] [ CPU TIME: 142128.887077 s ] <<<<< ..
* Number of selectors 17746
* Number of comb teeth 75
* pt2_n_tasks_max 2
* Number of tasks 18025
* Number of fragmented tasks 279
* Number of threads for PT2 72
* Memory (Gb) 1.080878382250667
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3344119848 0.960E-03 2.0614021236 0.1356522283 356.8725
19 -154.3344801977 0.193E-03 2.0605043201 0.1357129428 377.4372
20 -154.3345186352 0.187E-03 2.0606945944 0.1357208249 416.8047
24 -154.3343660805 0.214E-03 2.0603200357 0.1356631555 424.8733
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 20.389675 GB ] [ VIRT MEM : 26.484997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2448.958093 s ] [ CPU TIME: 172883.308392 s ] <<<<< ..
* Number of generators 7098
.. >>>>> [ RES MEM : 20.389675 GB ] [ VIRT MEM : 26.484997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2448.958421 s ] [ CPU TIME: 172883.332232 s ] <<<<< ..
* Number of selectors 7098
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 7098
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 1.080073812827468
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2902064253 0.382E-03 2.0571355411 0.1466204996 1083.4721
2071 -154.2901052895 0.00 2.0557641329 0.1466312541 1083.5283
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 19.890488 GB ] [ VIRT MEM : 25.963387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3532.568074 s ] [ CPU TIME: 250506.033340 s ] <<<<< ..
* Number of generators 10884
.. >>>>> [ RES MEM : 19.890488 GB ] [ VIRT MEM : 25.963387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3532.568408 s ] [ CPU TIME: 250506.057318 s ] <<<<< ..
* Number of selectors 10884
* Number of comb teeth 70
* pt2_n_tasks_max 2
* Number of tasks 11104
* Number of fragmented tasks 220
* Number of threads for PT2 72
* Memory (Gb) 1.080385635346174
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1370004891 0.197E-03 2.0424549253 0.1298796286 282.7799
19 -154.1367347212 0.238E-03 2.0410795861 0.1297720093 310.4248
27 -154.1367934597 0.192E-03 2.0414312075 0.1297792531 319.2372
========== ================= =========== =============== =============== =================
n_d = 67775
Using pt2-matching weight in selection
# PT2 weight 1.193761 1.210038 0.6922828
# Total weight 2.562503 1.210038 1.439329
.. >>>>> [ RES MEM : 19.022163 GB ] [ VIRT MEM : 25.080551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3868.291231 s ] [ CPU TIME: 274585.588333 s ] <<<<< ..
* Number of generators 35690
.. >>>>> [ RES MEM : 19.022163 GB ] [ VIRT MEM : 25.080551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3868.291593 s ] [ CPU TIME: 274585.615027 s ] <<<<< ..
* Number of selectors 35690
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.195349 1.301602 0.6427278
# Total weight 2.565911 1.301602 1.336299
* Correlation ratio 0.3497735422932953
Summary at N_det = 39130
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.86283606 -153.80543756 -153.67650982
# Excit. (au) 0.00000000 0.05739851 0.18632624
# Excit. (eV) 0.00000000 1.56189351 5.07019731
# PT2 -0.47159792 0.00020679 -0.48466773 0.00000000 -0.46028364 0.00019181
# rPT2 -0.41525625 0.00018208 -0.42268840 0.00000000 -0.40741024 0.00016978
#
# E+PT2 -154.33443399 0.00020679 -154.29010529 0.00000000 -154.13679346 0.00019181
# E+rPT2 -154.27809231 0.00018208 -154.22812596 0.00000000 -154.08392006 0.00016978
# Excit. (au) 0.00000000 0.00029244 0.04432870 0.00020679 0.19764053 0.00028205
# Excit. (eV) 0.00000000 0.00795783 1.20624573 0.00562703 5.37807474 0.00767501
# ============ ============================= ============================= =============================
N_det = 39130
N_states = 3
N_sop = 7367
* State 1
< S^2 > = 1.047563795166350E-011
E = -153.862836063798
Variance = 2.06063640288114
PT norm = 0.368346711396273
PT2 = -0.471597921660833
rPT2 = -0.415256245090809
E+PT2 = -154.334433985459 +/- 2.067896083058253E-004
E+rPT2 = -154.278092308889 +/- 1.820845095467433E-004
* State 2
< S^2 > = 4.310979738893176E-012
E = -153.805437557942
Variance = 2.05576413287940
PT norm = 0.382924606332624
PT2 = -0.484667731516680
rPT2 = -0.422688401148028
E+PT2 = -154.290105289459 +/- 0.000000000000000E+000
E+rPT2 = -154.228125959090 +/- 0.000000000000000E+000
* State 3
< S^2 > = 8.744059488498903E-011
E = -153.676509820420
Variance = 2.04143120752815
PT norm = 0.360248876581776
PT2 = -0.460283639264881
rPT2 = -0.407410242320078
E+PT2 = -154.136793459685 +/- 1.918099575714342E-004
E+rPT2 = -154.083920062740 +/- 1.697764913356206E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.739850585609929E-002 1.56189350946876
Delta E = 0.186326243378687 5.07019731326235
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.432869600025280E-002 1.20624572945484
Delta E = 0.197640525774639 5.37807473925037
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.996634979886494E-002 1.35965416309525
Delta E = 0.194172246149407 5.28369800670519
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.444040508737
Vee = 149.495151541356
Vecp = 0.000000000000000E+000
T = 153.636233296538
State 2
---------
Vnn = 99.4498196070447
Ven = -556.195569584893
Vee = 149.369913905819
Vecp = 0.000000000000000E+000
T = 153.570398514087
State 3
---------
Vnn = 99.4498196070447
Ven = -552.118168946422
Vee = 145.678338422939
Vecp = 0.000000000000000E+000
T = 153.313501096018
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4734 -154.38855557
-0.5594 -154.45449388
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4839 -154.32294003 0.06561554 1.78549053
-0.5490 -154.36332467 0.09116920 2.48084137
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4427 -154.19154760 0.19700797 5.36086207
-0.5211 -154.26967164 0.18482223 5.02927108
=========== =================== =================== ===================
* Number of unique beta determinants 18198
* Number of unique alpha determinants 18198
.. >>>>> [ RES MEM : 19.021599 GB ] [ VIRT MEM : 25.090210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3871.421248 s ] [ CPU TIME: 274803.260549 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 106676
* Number of threads for diagonalization 72
* Memory(Gb) 0.2246464751660824
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8054375619 0.000000 0.373E-01 -153.6765114392 0.000001 0.187E-01 -151.7368430091 2.143084 0.578E+04
2 -153.8945742050 0.000006 0.228E-02 -153.7249969896 0.000010 0.132E-02 -151.1428270081 0.000182 0.394E+04
3 -153.8958055733 0.000001 0.182E-03 -153.7256674610 0.000001 0.187E-03 -152.8403271083 0.009043 0.195E+04
4 -153.8959746115 0.000000 0.101E-04 -153.7257697447 0.000000 0.825E-05 -153.4420484077 0.003615 0.423E+01
5 -153.8959889570 0.000000 0.473E-06 -153.7257781237 0.000000 0.396E-06 -153.5601632144 0.000100 0.246E+00
6 -153.8959896987 0.000000 0.188E-07 -153.7257784370 0.000000 0.523E-07 -153.6288543708 0.113140 0.315E+02
7 -153.8959897270 0.000000 0.804E-09 -153.7626044452 0.074009 0.255E+00 -153.7257784730 0.000000 0.816E-06
8 -153.9245406627 0.008424 0.891E-02 -153.8959897282 0.000000 0.423E-10 -153.7257784853 0.000000 0.111E-05
9 -153.9342766289 0.000344 0.451E-03 -153.8959897282 0.000000 0.181E-11 -153.7257788915 0.000004 0.124E-04
10 -153.9349292956 0.000061 0.359E-04 -153.8959897282 0.000000 0.102E-12 -153.7257784489 0.000000 0.976E-07
11 -153.9349765742 0.000010 0.243E-05 -153.8959897282 0.000000 0.864E-14 -153.7257784457 0.000000 0.484E-08
12 -153.9349800509 0.000001 0.258E-06 -153.8959897282 0.000000 0.704E-15 -153.7257784456 0.000000 0.148E-08
13 -153.9349803552 0.000000 0.259E-07 -153.8959897282 0.000000 0.253E-16 -153.7257784455 0.000000 0.468E-10
14 -153.9349803906 0.000000 0.203E-08 -153.8959897282 0.000000 0.153E-17 -153.7257784455 0.000000 0.246E-11
1 -153.9349803906 0.000000 0.203E-08 -153.8959897282 0.000000 0.153E-17 -153.7257784455 0.000000 0.246E-11
2 -153.9349803935 0.000000 0.281E-09 -153.8959897282 0.000000 0.158E-18 -153.7257784455 0.000000 0.261E-11
3 -153.9349803938 0.000000 0.165E-10 -153.8959897282 0.000000 0.122E-19 -153.7257784455 0.000000 0.560E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 19.207520 GB ] [ VIRT MEM : 25.283154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3921.946914 s ] [ CPU TIME: 278306.291958 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.136200 GB ] [ VIRT MEM : 25.211369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3921.956925 s ] [ CPU TIME: 278307.011558 s ] <<<<< ..
* Energy of state 1 -153.9349803938121
* S^2 of state 1 0.1077312932160564E-09
* Energy of state 2 -153.8959897282207
* S^2 of state 2 0.2348780667625325E-18
* Energy of state 3 -153.7257784455185
* S^2 of state 3 0.2288615615974465E-11
* Saved determinants 106676
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.195349 1.301602 0.6427278
# Total weight 2.524516 1.301602 1.315961
.. >>>>> [ RES MEM : 19.103535 GB ] [ VIRT MEM : 25.170971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3925.310770 s ] [ CPU TIME: 278382.688985 s ] <<<<< ..
* Number of generators 102621
.. >>>>> [ RES MEM : 19.103535 GB ] [ VIRT MEM : 25.170971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3925.311336 s ] [ CPU TIME: 278382.730282 s ] <<<<< ..
* Number of selectors 102621
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -153.9349803938121
* PT2 Energy denominator -153.8959897282207
* PT2 Energy denominator -153.7257784455185
.. >>>>> [ RES MEM : 19.209766 GB ] [ VIRT MEM : 25.278210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3925.469058 s ] [ CPU TIME: 278394.056843 s ] <<<<< ..
* Number of generators 54149
.. >>>>> [ RES MEM : 19.209766 GB ] [ VIRT MEM : 25.278210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3925.469507 s ] [ CPU TIME: 278394.089842 s ] <<<<< ..
* Number of selectors 54149
* Number of comb teeth 96
* pt2_n_tasks_max 6
* Number of tasks 64976
* Number of fragmented tasks 8771
* Number of threads for PT2 72
* Memory (Gb) 2.735500258319080
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3293634326 0.289E-03 1.8579490827 0.1034131069 343.2008
4 -154.3293503558 0.113E-03 1.8574003754 0.1034268733 427.3851
5 -154.3294777281 0.172E-03 1.8578971648 0.1034522250 482.2432
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 21.515072 GB ] [ VIRT MEM : 26.954266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4408.635275 s ] [ CPU TIME: 313058.476823 s ] <<<<< ..
* Number of generators 22624
.. >>>>> [ RES MEM : 21.515072 GB ] [ VIRT MEM : 26.954266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4408.635590 s ] [ CPU TIME: 313058.501186 s ] <<<<< ..
* Number of selectors 22624
* Number of comb teeth 97
* pt2_n_tasks_max 3
* Number of tasks 23498
* Number of fragmented tasks 437
* Number of threads for PT2 72
* Memory (Gb) 2.733117105364800
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2786684122 0.114E-02 1.7954754315 0.1020594690 686.1985
38 -154.2792556903 0.159E-03 1.7997582973 0.1021260142 697.4025
39 -154.2792583917 0.155E-03 1.7998352777 0.1021236069 726.4617
41 -154.2793322177 0.151E-03 1.8001530211 0.1021418110 736.0913
42 -154.2793159069 0.148E-03 1.8000733811 0.1021384019 748.4448
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 20.831768 GB ] [ VIRT MEM : 26.272446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5157.891600 s ] [ CPU TIME: 366812.141385 s ] <<<<< ..
* Number of generators 25952
.. >>>>> [ RES MEM : 20.831768 GB ] [ VIRT MEM : 26.272446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5157.891951 s ] [ CPU TIME: 366812.167374 s ] <<<<< ..
* Number of selectors 25952
* Number of comb teeth 87
* pt2_n_tasks_max 3
* Number of tasks 26522
* Number of fragmented tasks 285
* Number of threads for PT2 72
* Memory (Gb) 2.733355712294578
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1337619598 0.242E-02 1.9067952172 0.1076686982 328.0161
8 -154.1329570812 0.727E-03 1.9029884545 0.1074376826 358.7836
9 -154.1332684533 0.710E-03 1.9045930518 0.1075120460 438.2423
10 -154.1334413693 0.592E-03 1.9054179587 0.1075613196 444.2161
========== ================= =========== =============== =============== =================
n_d = 184768
Using pt2-matching weight in selection
# PT2 weight 1.195349 1.301602 0.6427278
# Total weight 2.524516 1.301602 1.315961
.. >>>>> [ RES MEM : 21.201305 GB ] [ VIRT MEM : 26.605713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5602.917175 s ] [ CPU TIME: 398739.668613 s ] <<<<< ..
* Number of generators 102621
.. >>>>> [ RES MEM : 21.201305 GB ] [ VIRT MEM : 26.605713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5602.917706 s ] [ CPU TIME: 398739.708826 s ] <<<<< ..
* Number of selectors 102621
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 1.057791 1.115565 0.8474329
# Total weight 2.233999 1.115565 1.735086
* Correlation ratio 0.4525364306224671
Summary at N_det = 106676
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.93498039 -153.89598973 -153.72577845
# Excit. (au) 0.00000000 0.03899067 0.20920195
# Excit. (eV) 0.00000000 1.06099047 5.69267719
# PT2 -0.39449733 0.00017240 -0.38332618 0.00014798 -0.40753339 0.00042579
# rPT2 -0.35751193 0.00015624 -0.34780222 0.00013427 -0.36797516 0.00038446
#
# E+PT2 -154.32947773 0.00017240 -154.27931591 0.00014798 -154.13331184 0.00042579
# E+rPT2 -154.29249232 0.00015624 -154.24379194 0.00013427 -154.09375361 0.00038446
# Excit. (au) 0.00000000 0.00024381 0.05016182 0.00022720 0.19616589 0.00045937
# Excit. (eV) 0.00000000 0.00663437 1.36497321 0.00618243 5.33794786 0.01250010
# ============ ============================= ============================= =============================
N_det = 106676
N_states = 3
N_sop = 15766
* State 1
< S^2 > = 1.077312932160564E-010
E = -153.934980393812
Variance = 1.85789716479472
PT norm = 0.321639899516851
PT2 = -0.394497334260889
rPT2 = -0.357511929684819
E+PT2 = -154.329477728073 +/- 1.723985453665066E-004
E+rPT2 = -154.292492323497 +/- 1.562356225912426E-004
* State 2
< S^2 > = 2.348780667625325E-019
E = -153.895989728221
Variance = 1.80007338108919
PT norm = 0.319590991587624
PT2 = -0.383326178719721
rPT2 = -0.347802216180399
E+PT2 = -154.279315906940 +/- 1.479816851071610E-004
E+rPT2 = -154.243791944401 +/- 1.342677878309298E-004
* State 3
< S^2 > = 2.288615615974465E-012
E = -153.725778445518
Variance = 1.90523195715376
PT norm = 0.327875665078887
PT2 = -0.407533391658929
rPT2 = -0.367975159797283
E+PT2 = -154.133311837177 +/- 4.257927003975296E-004
E+rPT2 = -154.093753605316 +/- 3.844620837853372E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.899066559137054E-002 1.06099046671538
Delta E = 0.209201948293583 5.69267719315108
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.016182113253836E-002 1.36497321108785
Delta E = 0.196165890895543 5.33794786465417
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.870037909577718E-002 1.32520533215726
Delta E = 0.198738718181119 5.40795808841155
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.288567588739
Vee = 149.257436612132
Vecp = 0.000000000000000E+000
T = 153.646330975750
State 2
---------
Vnn = 99.4498196070447
Ven = -556.216489616869
Vee = 149.227216458668
Vecp = 0.000000000000000E+000
T = 153.643463822935
State 3
---------
Vnn = 99.4498196070447
Ven = -551.990528481034
Vee = 145.471919283807
Vecp = 0.000000000000000E+000
T = 153.343011144664
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4153 -154.38164702
-0.4734 -154.38479680
-0.5594 -154.42659945
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4227 -154.31655122 0.06509580 1.77134774
-0.4839 -154.31898214 0.06581466 1.79090893
-0.5490 -154.34019378 0.08640567 2.35121897
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4074 -154.18551199 0.19613503 5.33710819
-0.4427 -154.18812457 0.19667224 5.35172620
-0.5211 -154.24292750 0.18367196 4.99797049
=========== =================== =================== ===================
* Number of unique beta determinants 43050
* Number of unique alpha determinants 43050
.. >>>>> [ RES MEM : 21.421421 GB ] [ VIRT MEM : 26.873219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5616.193149 s ] [ CPU TIME: 399685.616297 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 291447
* Number of threads for diagonalization 72
* Memory(Gb) 0.5831020139157772
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9349808614 0.000000 0.266E-01 -153.8959905385 0.000001 0.315E-01 -153.7257784506 0.000000 0.221E-01
2 -154.0159635310 0.000004 0.224E-02 -153.9896960658 0.000004 0.199E-02 -153.7920900788 0.000007 0.152E-02
3 -154.0171000081 0.000001 0.144E-03 -153.9908532204 0.000001 0.127E-03 -153.7929271912 0.000001 0.165E-03
4 -154.0172937550 0.000000 0.105E-04 -153.9910015175 0.000000 0.720E-05 -153.7930568634 0.000000 0.612E-05
5 -154.0173115320 0.000000 0.938E-06 -153.9910139651 0.000000 0.548E-06 -153.7930648771 0.000000 0.251E-06
6 -154.0173126818 0.000000 0.416E-07 -153.9910148373 0.000000 0.342E-07 -153.7930652075 0.000000 0.139E-07
7 -154.0173127498 0.000000 0.207E-08 -153.9910148848 0.000000 0.125E-08 -153.7930652258 0.000000 0.166E-08
8 -154.0173127531 0.000000 0.132E-09 -153.9910148870 0.000000 0.563E-10 -153.7930652271 0.000000 0.582E-09
9 -154.0173127534 0.000000 0.155E-10 -153.9910148871 0.000000 0.255E-11 -153.7930652281 0.000000 0.934E-08
10 -154.0173127534 0.000000 0.170E-11 -153.9910148871 0.000000 0.118E-12 -153.7930652804 0.000001 0.413E-06
11 -154.0173127534 0.000000 0.107E-12 -153.9910148871 0.000000 0.554E-14 -153.7930652270 0.000000 0.714E-09
12 -154.0173127534 -0.000000 0.801E-14 -153.9910148871 0.000000 0.692E-15 -153.7930652269 0.000000 0.107E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 21.794571 GB ] [ VIRT MEM : 27.271503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5771.206684 s ] [ CPU TIME: 410671.380872 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.494919 GB ] [ VIRT MEM : 26.945320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5771.274438 s ] [ CPU TIME: 410676.247873 s ] <<<<< ..
* Energy of state 1 -154.0173127534063
* S^2 of state 1 -0.5889848088220532E-13
* Energy of state 2 -153.9910148870661
* S^2 of state 2 0.2885771679579554E-12
* Energy of state 3 -153.7930652269105
* S^2 of state 3 0.2204870207185046E-10
* Saved determinants 291447
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.057791 1.115565 0.8474329
# Total weight 2.206886 1.115565 1.719989
.. >>>>> [ RES MEM : 21.453300 GB ] [ VIRT MEM : 26.902370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5780.077334 s ] [ CPU TIME: 410825.982884 s ] <<<<< ..
* Number of generators 285567
.. >>>>> [ RES MEM : 21.453300 GB ] [ VIRT MEM : 26.902370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5780.078289 s ] [ CPU TIME: 410826.052128 s ] <<<<< ..
* Number of selectors 285567
* Number of comb teeth 100
* pt2_n_tasks_max 29
* PT2 Energy denominator -154.0173127534063
* PT2 Energy denominator -153.9910148870661
* PT2 Energy denominator -153.7930652269105
.. >>>>> [ RES MEM : 21.794106 GB ] [ VIRT MEM : 27.245716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5780.504004 s ] [ CPU TIME: 410852.410012 s ] <<<<< ..
* Number of generators 151517
.. >>>>> [ RES MEM : 21.794106 GB ] [ VIRT MEM : 27.245716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5780.504675 s ] [ CPU TIME: 410852.458352 s ] <<<<< ..
* Number of selectors 151517
* Number of comb teeth 100
* pt2_n_tasks_max 16
* Number of tasks 222857
* Number of fragmented tasks 20304
* Number of threads for PT2 72
* Memory (Gb) 7.261494042687118
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3269333838 0.283E-02 1.5827956780 0.0737265045 719.2830
5 -154.3267214125 0.152E-02 1.5838693036 0.0736148483 869.7801
7 -154.3267916982 0.110E-02 1.5851209487 0.0735972700 885.5800
8 -154.3265200033 0.100E-02 1.5839648335 0.0735248540 1159.9760
13 -154.3255725647 0.712E-03 1.5786449391 0.0733378471 1239.3231
15 -154.3259377450 0.684E-03 1.5805005717 0.0734225708 1428.4970
18 -154.3260045012 0.734E-03 1.5804679931 0.0734545556 1467.4290
21 -154.3257048254 0.645E-03 1.5790166647 0.0733829744 1569.5065
22 -154.3256686752 0.616E-03 1.5789717336 0.0733704036 1610.1290
24 -154.3257348582 0.556E-03 1.5793848579 0.0733810403 1613.1415
25 -154.3255902980 0.553E-03 1.5786559497 0.0733498081 1622.0733
26 -154.3254918538 0.540E-03 1.5782396547 0.0733216861 1692.4572
27 -154.3255419955 0.522E-03 1.5784909129 0.0733338802 1694.5272
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.764549 GB ] [ VIRT MEM : 31.956081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7563.140581 s ] [ CPU TIME: 538690.703930 s ] <<<<< ..
* Number of generators 63353
.. >>>>> [ RES MEM : 27.764549 GB ] [ VIRT MEM : 31.956081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7563.141016 s ] [ CPU TIME: 538690.735915 s ] <<<<< ..
* Number of selectors 63353
* Number of comb teeth 100
* pt2_n_tasks_max 7
* Number of tasks 81007
* Number of fragmented tasks 13509
* Number of threads for PT2 72
* Memory (Gb) 7.254804716669023
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2778774544 0.142E-02 1.4952368529 0.0675537338 759.4065
20 -154.2772793554 0.439E-03 1.4925258340 0.0673860562 777.8884
21 -154.2773292766 0.420E-03 1.4929694947 0.0673894862 789.8547
22 -154.2771490783 0.440E-03 1.4923023374 0.0673435209 814.5734
23 -154.2770266741 0.438E-03 1.4911349176 0.0673357008 848.5044
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 26.888340 GB ] [ VIRT MEM : 31.080387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8413.155740 s ] [ CPU TIME: 599634.503307 s ] <<<<< ..
* Number of generators 71010
.. >>>>> [ RES MEM : 26.888340 GB ] [ VIRT MEM : 31.080387 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8413.156182 s ] [ CPU TIME: 599634.534405 s ] <<<<< ..
* Number of selectors 71010
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 82559
* Number of fragmented tasks 8987
* Number of threads for PT2 72
* Memory (Gb) 7.255394424125552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1330002768 0.380E-03 1.6982481180 0.0828999307 381.5041
4 -154.1332653366 0.431E-03 1.6998458103 0.0829253228 444.8469
========== ================= =========== =============== =============== =================
n_d = 504801
Using pt2-matching weight in selection
# PT2 weight 1.057791 1.115565 0.8474329
# Total weight 2.206886 1.115565 1.719989
.. >>>>> [ RES MEM : 27.837486 GB ] [ VIRT MEM : 31.913361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8938.690078 s ] [ CPU TIME: 637321.404766 s ] <<<<< ..
* Number of generators 285567
.. >>>>> [ RES MEM : 27.837486 GB ] [ VIRT MEM : 31.913361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8938.691028 s ] [ CPU TIME: 637321.473641 s ] <<<<< ..
* Number of selectors 285567
* Number of comb teeth 100
* pt2_n_tasks_max 29
Using pt2-matching weight in selection
# PT2 weight 0.9635418 0.7120920 1.457449
# Total weight 2.010254 0.7120920 2.958106
* Correlation ratio 0.5681808472188137
Summary at N_det = 291447
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.01731275 -153.99101489 -153.79306523
# Excit. (au) 0.00000000 0.02629787 0.22424753
# Excit. (eV) 0.00000000 0.71560167 6.10208839
# PT2 -0.30822924 0.00052211 -0.28597925 0.00042050 -0.34020011 0.00043115
# rPT2 -0.28716996 0.00048644 -0.26794025 0.00039398 -0.31414919 0.00039814
#
# E+PT2 -154.32554200 0.00052211 -154.27699414 0.00042050 -154.13326534 0.00043115
# E+rPT2 -154.30448271 0.00048644 -154.25895514 0.00039398 -154.10721441 0.00039814
# Excit. (au) 0.00000000 0.00073838 0.04854786 0.00067039 0.19227666 0.00067712
# Excit. (eV) 0.00000000 0.02009226 1.32105504 0.01824227 5.23211643 0.01842541
# ============ ============================= ============================= =============================
N_det = 291447
N_states = 3
N_sop = 36378
* State 1
< S^2 > = -5.889848088220532E-014
E = -154.017312753406
Variance = 1.57849091293312
PT norm = 0.270802289805483
PT2 = -0.308229242073290
rPT2 = -0.287169955006195
E+PT2 = -154.325541995480 +/- 5.221110501109959E-004
E+rPT2 = -154.304482708412 +/- 4.864386187374166E-004
* State 2
< S^2 > = 2.885771679579554E-013
E = -153.991014887066
Variance = 1.49105252147568
PT norm = 0.259470035004368
PT2 = -0.285979249811249
rPT2 = -0.267940252916219
E+PT2 = -154.276994136877 +/- 4.205043464266617E-004
E+rPT2 = -154.258955139982 +/- 3.939797765337639E-004
* State 3
< S^2 > = 2.204870207185046E-011
E = -153.793065226910
Variance = 1.69984581029539
PT norm = 0.287967572554421
PT2 = -0.340200109706848
rPT2 = -0.314149186957562
E+PT2 = -154.133265336617 +/- 4.311529631035726E-004
E+rPT2 = -154.107214413868 +/- 3.981372990445120E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.629786634020093E-002 0.715601671803310
Delta E = 0.224247526495816 6.10208838930987
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.854785860224170E-002 1.32105503651174
Delta E = 0.192276658862257 5.23211642916635
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.552756843017391E-002 1.23886872266775
Delta E = 0.197268294544443 5.36794580760322
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.248190862039
Vee = 149.067659996139
Vecp = 0.000000000000000E+000
T = 153.713398505449
State 2
---------
Vnn = 99.4498196070447
Ven = -556.333954050996
Vee = 149.151172413641
Vecp = 0.000000000000000E+000
T = 153.741947143244
State 3
---------
Vnn = 99.4498196070447
Ven = -551.824752643065
Vee = 145.216580943763
Vecp = 0.000000000000000E+000
T = 153.365286865347
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3575 -154.35343326
-0.4153 -154.36403311
-0.4734 -154.37102872
-0.5594 -154.40030385
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3478 -154.30982830 0.04360496 1.18655179
-0.4227 -154.31254784 0.05148527 1.40098601
-0.4839 -154.31479837 0.05623034 1.53010619
-0.5490 -154.32720404 0.07309982 1.98914808
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3680 -154.18577690 0.16765636 4.56216374
-0.4074 -154.18568232 0.17835079 4.85317417
-0.4427 -154.18681274 0.18421597 5.01277393
-0.5211 -154.22108954 0.17921432 4.87667187
=========== =================== =================== ===================
* Number of unique beta determinants 92143
* Number of unique alpha determinants 92143
.. >>>>> [ RES MEM : 28.223862 GB ] [ VIRT MEM : 32.408230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9002.865655 s ] [ CPU TIME: 641848.791746 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 736622
* Number of threads for diagonalization 72
* Memory(Gb) 1.397529542446136
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9902416394 0.000491 0.214E-01 -153.8291890187 0.152874 0.302E+00 -153.7922966339 0.000724 0.295E-01
2 -154.0646807668 0.000138 0.183E-02 -154.0649157163 0.004306 0.258E-01 -153.8947989321 0.000033 0.213E-02
3 -154.0848063931 0.001950 0.126E-02 -154.0653894774 0.000001 0.701E-04 -153.8961992331 0.000004 0.159E-03
4 -154.0863242618 0.000492 0.137E-03 -154.0654799262 0.000000 0.270E-05 -153.8963905605 0.000001 0.611E-05
5 -154.0865119591 0.000141 0.132E-04 -154.0654851161 0.000000 0.272E-06 -153.8964007993 0.000000 0.331E-06
6 -154.0865325865 0.000114 0.188E-05 -154.0654855389 0.000000 0.179E-07 -153.8964013061 0.000000 0.333E-07
7 -154.0865340361 0.000084 0.177E-05 -154.0654855674 0.000000 0.798E-09 -153.8964013358 0.000000 0.258E-07
8 -154.0865330508 0.000014 0.195E-05 -154.0654855689 -0.000000 0.340E-10 -153.8964013485 0.000000 0.172E-07
9 -154.0865346998 0.000001 0.159E-06 -154.0654855690 -0.000000 0.138E-11 -153.8964013491 0.000000 0.454E-08
10 -154.0865349415 0.000000 0.135E-07 -154.0654855690 -0.000000 0.637E-13 -153.8964013480 0.000000 0.294E-09
11 -154.0865349646 0.000000 0.123E-08 -154.0654855690 -0.000000 0.279E-14 -153.8964013480 0.000000 0.129E-10
12 -154.0865349665 -0.000000 0.718E-10 -154.0654855690 -0.000000 0.117E-15 -153.8964013480 -0.000000 0.833E-12
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.897022 GB ] [ VIRT MEM : 33.144787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9756.946939 s ] [ CPU TIME: 694827.926697 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.139633 GB ] [ VIRT MEM : 32.320557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9757.051607 s ] [ CPU TIME: 694833.879791 s ] <<<<< ..
* Energy of state 1 -154.0865349665328
* S^2 of state 1 -0.4374609151946211E-09
* Energy of state 2 -154.0654855689565
* S^2 of state 2 -0.4273160605289840E-11
* Energy of state 3 -153.8964013480292
* S^2 of state 3 -0.3440991765436960E-11
* Saved determinants 736622
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9635418 0.7120920 1.457449
# Total weight 1.996649 0.7120920 2.958366
.. >>>>> [ RES MEM : 28.016724 GB ] [ VIRT MEM : 32.196949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9778.769399 s ] [ CPU TIME: 695139.383591 s ] <<<<< ..
* Number of generators 725549
.. >>>>> [ RES MEM : 28.016724 GB ] [ VIRT MEM : 32.196949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9778.771403 s ] [ CPU TIME: 695139.525982 s ] <<<<< ..
* Number of selectors 725549
* Number of comb teeth 100
* pt2_n_tasks_max 73
* PT2 Energy denominator -154.0865349665328
* PT2 Energy denominator -154.0654855689565
* PT2 Energy denominator -153.8964013480292
.. >>>>> [ RES MEM : 28.866360 GB ] [ VIRT MEM : 33.057739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9779.892616 s ] [ CPU TIME: 695188.877062 s ] <<<<< ..
* Number of generators 333596
.. >>>>> [ RES MEM : 28.866360 GB ] [ VIRT MEM : 33.057739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9779.893663 s ] [ CPU TIME: 695188.953022 s ] <<<<< ..
* Number of selectors 333596
* Number of comb teeth 100
* pt2_n_tasks_max 34
* Number of tasks 517265
* Number of fragmented tasks 36804
* Number of threads for PT2 72
* Memory (Gb) 18.16210884943604
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3250333700 0.736E-03 1.3164319859 0.0521456304 1183.0232
4 -154.3259238798 0.125E-02 1.3192454851 0.0523788110 1292.5082
5 -154.3275078370 0.204E-02 1.3290550732 0.0526826175 1611.6163
6 -154.3277825148 0.167E-02 1.3278469385 0.0528092170 1736.9933
8 -154.3275540087 0.123E-02 1.3267908304 0.0527469003 1897.2013
9 -154.3273988543 0.107E-02 1.3259460903 0.0527099991 2123.2316
12 -154.3276513594 0.787E-03 1.3271783056 0.0527655501 2167.9435
14 -154.3274170485 0.667E-03 1.3259106080 0.0527185059 2335.9283
19 -154.3277049785 0.550E-03 1.3267304133 0.0527988234 2550.2051
20 -154.3279752164 0.589E-03 1.3285535451 0.0528453023 2649.0162
22 -154.3278973118 0.550E-03 1.3291793703 0.0528107829 3030.2055
27 -154.3277686804 0.460E-03 1.3287974604 0.0527720002 3195.7863
28 -154.3279056882 0.464E-03 1.3288721509 0.0528237727 3197.5922
30 -154.3280739529 0.510E-03 1.3291593911 0.0528778715 3278.8053
31 -154.3278665423 0.531E-03 1.3281875504 0.0528270809 3573.3787
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 30.940868 GB ] [ VIRT MEM : 35.392174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13357.871093 s ] [ CPU TIME: 951542.811329 s ] <<<<< ..
* Number of generators 134402
.. >>>>> [ RES MEM : 30.940868 GB ] [ VIRT MEM : 35.392174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13357.871734 s ] [ CPU TIME: 951542.857348 s ] <<<<< ..
* Number of selectors 134402
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 197478
* Number of fragmented tasks 24608
* Number of threads for PT2 72
* Memory (Gb) 18.14700865201652
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2779820260 0.973E-03 1.2040411001 0.0452440849 734.0920
9 -154.2794885941 0.778E-03 1.2157461034 0.0454242131 751.2106
10 -154.2795854833 0.701E-03 1.2163508844 0.0454409902 779.2106
11 -154.2796033131 0.593E-03 1.2171948776 0.0454262256 791.2726
12 -154.2799323484 0.636E-03 1.2196593870 0.0454791073 965.5146
14 -154.2802585185 0.680E-03 1.2221783667 0.0455311537 1049.3666
17 -154.2803551121 0.592E-03 1.2227677983 0.0455495136 1108.7307
18 -154.2801545706 0.594E-03 1.2222606877 0.0455042635 1112.2087
19 -154.2801784850 0.562E-03 1.2225590343 0.0455078102 1204.6735
20 -154.2800812085 0.542E-03 1.2221060593 0.0454843064 1261.9467
23 -154.2798805391 0.477E-03 1.2209894085 0.0454476705 1289.5476
24 -154.2798904929 0.457E-03 1.2212043662 0.0454423967 1485.9645
28 -154.2800308365 0.423E-03 1.2222168047 0.0454767004 1593.3247
29 -154.2800016541 0.409E-03 1.2219087642 0.0454759444 1717.5373
30 -154.2800772921 0.402E-03 1.2222464437 0.0455005118 1777.1363
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 29.913235 GB ] [ VIRT MEM : 34.283356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15138.403497 s ] [ CPU TIME: 1078813.205890 s ] <<<<< ..
* Number of generators 258589
.. >>>>> [ RES MEM : 29.913235 GB ] [ VIRT MEM : 34.283356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15138.404403 s ] [ CPU TIME: 1078813.270548 s ] <<<<< ..
* Number of selectors 258589
* Number of comb teeth 100
* pt2_n_tasks_max 26
* Number of tasks 372394
* Number of fragmented tasks 24897
* Number of threads for PT2 72
* Memory (Gb) 18.15640405576676
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1369694301 0.135E-02 1.3289322550 0.0523676031 969.4629
4 -154.1372318648 0.906E-03 1.3305426554 0.0524026129 978.1559
5 -154.1371651702 0.724E-03 1.3295212802 0.0524031855 995.4054
6 -154.1370109686 0.605E-03 1.3295595158 0.0523276665 1238.5908
7 -154.1373924137 0.706E-03 1.3319766118 0.0523910811 1427.0075
9 -154.1369239868 0.824E-03 1.3284517963 0.0523194095 1480.9383
11 -154.1372522405 0.759E-03 1.3297060471 0.0523957531 1601.6289
12 -154.1366661308 0.792E-03 1.3260837919 0.0522875037 1645.5119
13 -154.1366986150 0.728E-03 1.3263111992 0.0522972822 1744.1930
14 -154.1368940816 0.701E-03 1.3277936042 0.0523317830 2002.3883
18 -154.1368485855 0.638E-03 1.3271003433 0.0523221102 2121.1959
19 -154.1368198526 0.612E-03 1.3269386052 0.0523151915 2158.2157
20 -154.1370581154 0.628E-03 1.3282657930 0.0523634304 2327.2090
25 -154.1368166145 0.531E-03 1.3276164111 0.0523069953 2429.7579
28 -154.1369856390 0.472E-03 1.3289123665 0.0523253345 2465.8879
29 -154.1369391353 0.458E-03 1.3287643278 0.0523084710 2749.3878
========== ================= =========== =============== =============== =================
n_d = 1275866
Using pt2-matching weight in selection
# PT2 weight 0.9635418 0.7120920 1.457449
# Total weight 1.996649 0.7120920 2.958366
.. >>>>> [ RES MEM : 32.663769 GB ] [ VIRT MEM : 36.693951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17893.357974 s ] [ CPU TIME: 1276061.507266 s ] <<<<< ..
* Number of generators 725549
.. >>>>> [ RES MEM : 32.663769 GB ] [ VIRT MEM : 36.693951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17893.359879 s ] [ CPU TIME: 1276061.644722 s ] <<<<< ..
* Number of selectors 725549
* Number of comb teeth 100
* pt2_n_tasks_max 73
Using pt2-matching weight in selection
# PT2 weight 1.116918 0.4981940 1.797134
# Total weight 2.314474 0.4981940 3.647868
* Correlation ratio 0.6609927571862956
Summary at N_det = 736622
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.08653497 -154.06548557 -153.89640135
# Excit. (au) 0.00000000 0.02104940 0.19013362
# Excit. (eV) 0.00000000 0.57278351 5.17380131
# PT2 -0.24141412 0.00049300 -0.21469577 0.00039427 -0.24048410 0.00038865
# rPT2 -0.22929446 0.00046825 -0.20534755 0.00037710 -0.22853131 0.00036933
#
# E+PT2 -154.32794909 0.00049300 -154.28018133 0.00039427 -154.13688545 0.00038865
# E+rPT2 -154.31582942 0.00046825 -154.27083312 0.00037710 -154.12493266 0.00036933
# Excit. (au) 0.00000000 0.00069720 0.04776775 0.00063126 0.19106364 0.00062777
# Excit. (eV) 0.00000000 0.01897184 1.29982725 0.01717755 5.19910837 0.01708240
# ============ ============================= ============================= =============================
N_det = 736622
N_states = 3
N_sop = 79522
* State 1
< S^2 > = -4.374609151946211E-010
E = -154.086534966533
Variance = 1.32821875028164
PT norm = 0.229905033747418
PT2 = -0.241414119584573
rPT2 = -0.229294457332056
E+PT2 = -154.327949086117 +/- 4.929962753529367E-004
E+rPT2 = -154.315829423865 +/- 4.682464870666999E-004
* State 2
< S^2 > = -4.273160605289840E-012
E = -154.065485568956
Variance = 1.22276523869779
PT norm = 0.213363256301242
PT2 = -0.214695765079842
rPT2 = -0.205347548117744
E+PT2 = -154.280181334036 +/- 3.942686273552996E-004
E+rPT2 = -154.270833117074 +/- 3.771015040611095E-004
* State 3
< S^2 > = -3.440991765436960E-012
E = -153.896401348029
Variance = 1.32844477146216
PT norm = 0.228697752535270
PT2 = -0.240484102742263
rPT2 = -0.228531307030854
E+PT2 = -154.136885450772 +/- 3.886454610199923E-004
E+rPT2 = -154.124932655060 +/- 3.693285924753930E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.104939757637680E-002 0.572783506511377
Delta E = 0.190133618503609 5.17380130794883
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.776775208110756E-002 1.29982724854268
Delta E = 0.191063635345918 5.19910836512802
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.499630679069355E-002 1.22441235147554
Delta E = 0.190896768804805 5.19456769349162
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.270897922380
Vee = 148.957746527244
Vecp = 0.000000000000000E+000
T = 153.776796821558
State 2
---------
Vnn = 99.4498196070447
Ven = -556.453352271645
Vee = 149.113970516534
Vecp = 0.000000000000000E+000
T = 153.824076579110
State 3
---------
Vnn = 99.4498196070447
Ven = -551.654737011380
Vee = 144.902097996618
Vecp = 0.000000000000000E+000
T = 153.406418059688
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2872 -154.36078349
-0.3575 -154.35717352
-0.4153 -154.36181835
-0.4734 -154.36647123
-0.5594 -154.38654295
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2679 -154.30980113 0.05098236 1.38730116
-0.3478 -154.30981454 0.04735898 1.28870405
-0.4227 -154.31133062 0.05048773 1.37384151
-0.4839 -154.31292942 0.05354181 1.45694744
-0.5490 -154.32101965 0.06552331 1.78298069
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3141 -154.17222620 0.18855729 5.13090729
-0.3680 -154.17604282 0.18113070 4.92881936
-0.4074 -154.17798550 0.18383285 5.00234850
-0.4427 -154.17976609 0.18670514 5.08050750
-0.5211 -154.19945388 0.18708907 5.09095494
=========== =================== =================== ===================
* Number of unique beta determinants 238152
* Number of unique alpha determinants 238152
.. >>>>> [ RES MEM : 33.422581 GB ] [ VIRT MEM : 37.966145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18314.205531 s ] [ CPU TIME: 1305280.876968 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 2012491
* Number of threads for diagonalization 72
* Memory(Gb) 3.755900520831347
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0865349691 0.000000 0.178E-01 -154.0654855796 0.000000 0.137E-01 -153.8964013539 0.000000 0.242E-01
2 -154.1580885554 0.000002 0.889E-03 -154.1203178790 0.000001 0.575E-03 -153.9972025412 0.000005 0.139E-02
3 -154.1587482209 0.000000 0.625E-04 -154.1207346064 0.000000 0.422E-04 -153.9983882023 0.000001 0.115E-03
4 -154.1588433241 0.000000 0.339E-05 -154.1207906779 0.000000 0.131E-05 -153.9985488216 0.000000 0.512E-05
5 -154.1588496261 0.000000 0.342E-06 -154.1207934073 0.000000 0.139E-06 -153.9985595585 0.000000 0.391E-06
6 -154.1588502367 0.000000 0.203E-07 -154.1207936285 0.000000 0.105E-07 -153.9985603605 0.000000 0.300E-07
7 -154.1588502767 0.000000 0.112E-08 -154.1207936464 0.000000 0.508E-09 -153.9985604214 0.000000 0.193E-08
8 -154.1588502788 0.000000 0.627E-10 -154.1207936474 0.000000 0.220E-10 -153.9985604255 0.000000 0.127E-09
9 -154.1588502790 0.000000 0.442E-11 -154.1207936475 0.000000 0.904E-12 -153.9985604257 0.000000 0.105E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 35.467793 GB ] [ VIRT MEM : 40.453495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22110.578746 s ] [ CPU TIME: 1569043.538565 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.668610 GB ] [ VIRT MEM : 38.203484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22110.801502 s ] [ CPU TIME: 1569050.358893 s ] <<<<< ..
* Energy of state 1 -154.1588502789510
* S^2 of state 1 0.2642253221492685E-10
* Energy of state 2 -154.1207936474857
* S^2 of state 2 0.1564567657650961E-12
* Energy of state 3 -153.9985604257431
* S^2 of state 3 0.2540971112590148E-10
* Saved determinants 2012491
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.116918 0.4981940 1.797134
# Total weight 2.313232 0.4981940 3.660776
.. >>>>> [ RES MEM : 32.977753 GB ] [ VIRT MEM : 37.197376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22168.748282 s ] [ CPU TIME: 1569766.828584 s ] <<<<< ..
* Number of generators 1984206
.. >>>>> [ RES MEM : 32.977753 GB ] [ VIRT MEM : 37.197376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22168.752906 s ] [ CPU TIME: 1569767.156731 s ] <<<<< ..
* Number of selectors 1984206
* Number of comb teeth 100
* pt2_n_tasks_max 199
* PT2 Energy denominator -154.1588502789510
* PT2 Energy denominator -154.1207936474857
* PT2 Energy denominator -153.9985604257431
.. >>>>> [ RES MEM : 35.175808 GB ] [ VIRT MEM : 39.386246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22172.026324 s ] [ CPU TIME: 1569880.901623 s ] <<<<< ..
* Number of generators 797685
.. >>>>> [ RES MEM : 35.175808 GB ] [ VIRT MEM : 39.386246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22172.028393 s ] [ CPU TIME: 1569881.050797 s ] <<<<< ..
* Number of selectors 797685
* Number of comb teeth 100
* pt2_n_tasks_max 80
* Number of tasks 1371354
* Number of fragmented tasks 64179
* Number of threads for PT2 72
* Memory (Gb) 49.39884021114558
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3314165182 0.314E-02 1.0186992362 0.0347490287 1975.5015
4 -154.3307791970 0.208E-02 1.0152428356 0.0345820835 2323.2113
5 -154.3316980338 0.185E-02 1.0208804168 0.0347564390 3410.9624
9 -154.3321111348 0.102E-02 1.0259070555 0.0347960552 3987.0263
12 -154.3324073949 0.800E-03 1.0295253303 0.0348183236 4159.4414
14 -154.3328000399 0.744E-03 1.0323532992 0.0348704268 4184.5894
16 -154.3328123031 0.692E-03 1.0328530428 0.0348606981 4243.3286
17 -154.3327525599 0.652E-03 1.0320722587 0.0348533044 4814.7325
18 -154.3328090002 0.617E-03 1.0324987157 0.0348669371 5001.6368
19 -154.3329332394 0.596E-03 1.0331764146 0.0348979741 5172.3695
20 -154.3327341994 0.600E-03 1.0313314976 0.0348777697 5433.7455
22 -154.3327580610 0.575E-03 1.0318819697 0.0348778262 5541.2298
23 -154.3328809754 0.563E-03 1.0325463621 0.0349049959 5579.2581
26 -154.3330974280 0.532E-03 1.0341586377 0.0349355501 5889.0364
27 -154.3332125955 0.524E-03 1.0346922083 0.0349621554 5896.5694
28 -154.3332523325 0.493E-03 1.0345410812 0.0349813415 6512.1034
31 -154.3331611188 0.469E-03 1.0337393686 0.0349701737 6691.6895
34 -154.3333463427 0.452E-03 1.0347521400 0.0350062305 6994.1574
35 -154.3333764898 0.439E-03 1.0350947170 0.0350068430 7454.9385
37 -154.3333383537 0.416E-03 1.0352273000 0.0349921679 7605.2059
42 -154.3330703186 0.392E-03 1.0340728126 0.0349340669 7957.3554
47 -154.3330777308 0.317E-03 1.0339741484 0.0349374598 8089.6056
48 -154.3331070884 0.312E-03 1.0343399874 0.0349374908 8717.0638
52 -154.3333058446 0.309E-03 1.0364391517 0.0349574540 8783.9554
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 35.682243 GB ] [ VIRT MEM : 40.748795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30967.764278 s ] [ CPU TIME: 2200569.626395 s ] <<<<< ..
* Number of generators 244335
.. >>>>> [ RES MEM : 35.682243 GB ] [ VIRT MEM : 40.748795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30967.765149 s ] [ CPU TIME: 2200569.687930 s ] <<<<< ..
* Number of selectors 244335
* Number of comb teeth 100
* pt2_n_tasks_max 25
* Number of tasks 425963
* Number of fragmented tasks 37037
* Number of threads for PT2 72
* Memory (Gb) 49.35691506955773
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2841553539 0.148E-02 0.9984774184 0.0318314188 771.5479
5 -154.2843933480 0.836E-03 1.0015337667 0.0318339337 821.4759
6 -154.2842929446 0.681E-03 0.9998433337 0.0318610729 1045.5250
8 -154.2846380770 0.676E-03 1.0012403174 0.0319300855 1098.5184
9 -154.2844968194 0.611E-03 1.0004232498 0.0318987069 1139.7901
10 -154.2844531678 0.546E-03 1.0006160849 0.0318843801 1273.6341
11 -154.2845464024 0.502E-03 1.0028762261 0.0318685071 1276.5731
12 -154.2846859570 0.479E-03 1.0036620119 0.0318818582 1326.8013
13 -154.2848261532 0.462E-03 1.0045482793 0.0319099416 1424.2662
14 -154.2844857075 0.615E-03 1.0021474541 0.0318549287 1543.6571
17 -154.2843649075 0.520E-03 1.0011135944 0.0318303050 1573.5091
18 -154.2842835200 0.496E-03 1.0006945945 0.0318123518 1846.6960
19 -154.2842860404 0.469E-03 1.0006437115 0.0318120001 1885.1311
22 -154.2841858961 0.422E-03 0.9993999129 0.0318129912 2270.4697
29 -154.2842589824 0.414E-03 0.9984566544 0.0318470417 2640.3581
32 -154.2846491751 0.440E-03 1.0017362984 0.0319066363 3243.0501
47 -154.2849281476 0.379E-03 1.0029321595 0.0319576504 3371.4061
48 -154.2849648722 0.400E-03 1.0030649397 0.0319703025 3381.8511
49 -154.2850181702 0.395E-03 1.0036728750 0.0319777311 3463.7839
51 -154.2849921183 0.380E-03 1.0029621116 0.0319843713 3585.8252
52 -154.2851084082 0.391E-03 1.0037375371 0.0320035997 3833.5654
58 -154.2850626818 0.355E-03 1.0035517622 0.0319947254 3899.0371
60 -154.2851068530 0.342E-03 1.0042724435 0.0319865389 3904.0798
62 -154.2851113960 0.334E-03 1.0046880788 0.0319782631 4056.8371
64 -154.2851487869 0.325E-03 1.0047941206 0.0319873924 4153.1371
65 -154.2851554024 0.320E-03 1.0047367207 0.0319917405 4154.5231
67 -154.2851751721 0.311E-03 1.0047168498 0.0319992836 4389.9997
72 -154.2851734589 0.300E-03 1.0052006717 0.0319842665 4439.1574
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 37.283714 GB ] [ VIRT MEM : 42.279678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35417.066809 s ] [ CPU TIME: 2519314.462727 s ] <<<<< ..
* Number of generators 945607
.. >>>>> [ RES MEM : 37.283714 GB ] [ VIRT MEM : 42.279678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35417.069211 s ] [ CPU TIME: 2519314.635628 s ] <<<<< ..
* Number of selectors 945607
* Number of comb teeth 100
* pt2_n_tasks_max 95
* Number of tasks 1516247
* Number of fragmented tasks 58817
* Number of threads for PT2 72
* Memory (Gb) 49.41005958203226
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1467379043 0.107E-02 0.9213921598 0.0283817900 2596.3132
5 -154.1449880469 0.123E-02 0.9079438127 0.0280978873 2756.7531
6 -154.1461539756 0.158E-02 0.9160652791 0.0282756771 3504.0245
7 -154.1463960180 0.134E-02 0.9181768468 0.0283096175 3592.5408
8 -154.1463007085 0.118E-02 0.9152613358 0.0283455766 3898.4148
12 -154.1463336895 0.812E-03 0.9155375776 0.0283230422 4721.3345
13 -154.1462125470 0.774E-03 0.9137656278 0.0283264236 5639.9274
23 -154.1461358369 0.694E-03 0.9142257360 0.0282772855 6111.2690
24 -154.1461393208 0.664E-03 0.9144544783 0.0282776828 6209.5182
26 -154.1460435258 0.615E-03 0.9131822701 0.0282717658 6444.5002
27 -154.1459835106 0.595E-03 0.9129431477 0.0282614904 6821.2772
28 -154.1459409773 0.575E-03 0.9124113947 0.0282595000 6866.8932
31 -154.1460599292 0.512E-03 0.9121633918 0.0283046979 6997.1232
32 -154.1460409620 0.496E-03 0.9120489076 0.0283011552 8406.1533
40 -154.1462401023 0.421E-03 0.9125774415 0.0283524079 8470.6911
42 -154.1462062033 0.415E-03 0.9120901104 0.0283493634 8584.8361
47 -154.1462020693 0.369E-03 0.9112168228 0.0283675444 10010.1490
48 -154.1462291729 0.342E-03 0.9114932581 0.0283695681 10446.5760
63 -154.1464600453 0.315E-03 0.9133559584 0.0284056937 10767.3591
65 -154.1464142049 0.308E-03 0.9132752698 0.0283936002 10927.6054
70 -154.1463882133 0.291E-03 0.9128694325 0.0283932042 11133.4512
71 -154.1464031784 0.288E-03 0.9131782753 0.0283920661 11138.5671
74 -154.1462735592 0.242E-03 0.9123973700 0.0283712600 11282.8552
77 -154.1462333190 0.236E-03 0.9120545158 0.0283652168 11733.2249
========== ================= =========== =============== =============== =================
n_d = 3485736
Using pt2-matching weight in selection
# PT2 weight 1.116918 0.4981940 1.797134
# Total weight 2.313232 0.4981940 3.660776
.. >>>>> [ RES MEM : 37.345463 GB ] [ VIRT MEM : 41.474072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47169.216410 s ] [ CPU TIME: 3362093.039618 s ] <<<<< ..
* Number of generators 1984206
.. >>>>> [ RES MEM : 37.345463 GB ] [ VIRT MEM : 41.474072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47169.221009 s ] [ CPU TIME: 3362093.370489 s ] <<<<< ..
* Number of selectors 1984206
* Number of comb teeth 100
* pt2_n_tasks_max 199
Using pt2-matching weight in selection
# PT2 weight 1.497805 0.5880654 1.135322
# Total weight 3.102083 0.5880654 2.312660
* Correlation ratio 0.7549127376840793
Summary at N_det = 2012491
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.15885028 -154.12079365 -153.99856043
# Excit. (au) 0.00000000 0.03805663 0.16028985
# Excit. (eV) 0.00000000 1.03557409 4.36171077
# PT2 -0.17452094 0.00027021 -0.16444087 0.00030185 -0.14771482 0.00022793
# rPT2 -0.16862370 0.00026108 -0.15934327 0.00029250 -0.14363955 0.00022164
#
# E+PT2 -154.33337122 0.00027021 -154.28523452 0.00030185 -154.14627525 0.00022793
# E+rPT2 -154.32747397 0.00026108 -154.28013691 0.00029250 -154.14219997 0.00022164
# Excit. (au) 0.00000000 0.00038214 0.04813670 0.00040513 0.18709597 0.00035351
# Excit. (eV) 0.00000000 0.01039855 1.30986680 0.01102419 5.09114263 0.00961939
# ============ ============================= ============================= =============================
N_det = 2012491
N_states = 3
N_sop = 186051
* State 1
< S^2 > = 2.642253221492685E-011
E = -154.158850278951
Variance = 1.03680157597688
PT norm = 0.187010190793352
PT2 = -0.174520940270607
rPT2 = -0.168623695558071
E+PT2 = -154.333371219222 +/- 2.702133400518919E-004
E+rPT2 = -154.327473974509 +/- 2.610825492802691E-004
* State 2
< S^2 > = 1.564567657650961E-013
E = -154.120793647486
Variance = 1.00571507821050
PT norm = 0.178861289836098
PT2 = -0.164440873036614
rPT2 = -0.159343265118982
E+PT2 = -154.285234520522 +/- 3.018544773975687E-004
E+rPT2 = -154.280136912605 +/- 2.924970971700147E-004
* State 3
< S^2 > = 2.540971112590148E-011
E = -153.998560425743
Variance = 0.912345392180875
PT norm = 0.168438605628240
PT2 = -0.147714824298178
rPT2 = -0.143639545752189
E+PT2 = -154.146275250041 +/- 2.279277900759907E-004
E+rPT2 = -154.142199971495 +/- 2.216395299954965E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.805663146533789E-002 1.03557409363539
Delta E = 0.160289853207956 4.36171077321874
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.813669869933140E-002 1.30986680131064
Delta E = 0.187095969180385 5.09114262735740
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.733706190441467E-002 1.28810756731518
Delta E = 0.185274003013831 5.04156438333224
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.347455037218
Vee = 148.885266550905
Vecp = 0.000000000000000E+000
T = 153.853518600317
State 2
---------
Vnn = 99.4498196070447
Ven = -556.553434538472
Vee = 149.094276264257
Vecp = 0.000000000000000E+000
T = 153.888545019685
State 3
---------
Vnn = 99.4498196070447
Ven = -551.613930728534
Vee = 144.689999357141
Vecp = 0.000000000000000E+000
T = 153.475551338605
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2293 -154.35983795
-0.2872 -154.36021445
-0.3575 -154.35853732
-0.4153 -154.36090314
-0.4734 -154.36395912
-0.5594 -154.37777376
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2053 -154.31236211 0.04747584 1.29188393
-0.2679 -154.31104160 0.04917285 1.33806192
-0.3478 -154.31055566 0.04798165 1.30564773
-0.4227 -154.31134636 0.04955677 1.34850901
-0.4839 -154.31242596 0.05153316 1.40228918
-0.5490 -154.31812892 0.05964484 1.62301940
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2285 -154.17141682 0.18842113 5.12720223
-0.3141 -154.17172316 0.18849129 5.12911116
-0.3680 -154.17344143 0.18509588 5.03671752
-0.4074 -154.17468697 0.18621617 5.06720209
-0.4427 -154.17592346 0.18803565 5.11671279
-0.5211 -154.18712998 0.19064377 5.18768335
=========== =================== =================== ===================
* Number of unique beta determinants 543642
* Number of unique alpha determinants 543642
.. >>>>> [ RES MEM : 40.196022 GB ] [ VIRT MEM : 45.424629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49778.630260 s ] [ CPU TIME: 3539489.554109 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 5118666
* Number of threads for diagonalization 72
* Memory(Gb) 9.269417893141508
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.1173385058 0.001596 0.118E-01 -153.9980783299 0.000296 0.109E-01 -153.5902082371 0.966695 0.217E+04
2 -154.1688282571 0.000016 0.493E-03 -154.0474652849 0.000008 0.243E-03 -153.8939066100 0.282709 0.260E+00
3 -154.1786409383 0.075388 0.347E-01 -154.1692520184 0.000003 0.427E-04 -154.0479053420 0.000000 0.353E-04
4 -154.2091938918 0.089677 0.106E-02 -154.1693056462 0.000000 0.109E-05 -154.0479412447 0.000000 0.343E-05
5 -154.2107595238 0.081498 0.108E-02 -154.1693078664 0.000000 0.107E-06 -154.0479467931 0.000000 0.767E-06
6 -154.2106323608 0.069217 0.874E-03 -154.1693080312 0.000000 0.461E-08 -154.0479477145 0.000000 0.404E-07
7 -154.2097849880 0.035656 0.123E-02 -154.1693080407 0.000000 0.224E-09 -154.0479478195 0.000000 0.349E-08
8 -154.2104414773 0.003488 0.502E-03 -154.1693080411 0.000000 0.167E-10 -154.0479478261 0.000000 0.340E-09
9 -154.2113308685 0.000232 0.118E-03 -154.1693080411 0.000000 0.230E-11 -154.0479478266 0.000000 0.121E-09
10 -154.2115080233 0.000020 0.906E-05 -154.1693080411 0.000000 0.186E-12 -154.0479478266 0.000000 0.722E-10
11 -154.2115320856 0.000003 0.108E-05 -154.1693080411 0.000000 0.213E-13 -154.0479478266 0.000000 0.147E-09
12 -154.2115342640 0.000001 0.897E-07 -154.1693080411 0.000000 0.171E-14 -154.0479478265 0.000000 0.152E-09
13 -154.2115344808 0.000000 0.213E-07 -154.1693080411 0.000000 0.392E-15 -154.0479478263 0.000000 0.190E-09
14 -154.2115345333 0.000000 0.307E-08 -154.1693080411 0.000000 0.636E-16 -154.0479478266 0.000000 0.560E-10
1 -154.2115345333 0.000000 0.307E-08 -154.1693080408 0.000000 0.641E-16 -154.0479478265 0.000000 0.560E-10
2 -154.2115345397 0.000000 0.505E-09 -154.1693080406 0.000000 0.122E-16 -154.0479478266 0.000000 0.121E-10
3 -154.2115345406 0.000000 0.643E-10 -154.1693080406 0.000000 0.226E-17 -154.0479478267 0.000000 0.657E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 45.669483 GB ] [ VIRT MEM : 50.896576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94159.591345 s ] [ CPU TIME: 6558661.923976 s ] <<<<< ..
.. >>>>> [ RES MEM : 39.796585 GB ] [ VIRT MEM : 45.022049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94160.371509 s ] [ CPU TIME: 6558669.338452 s ] <<<<< ..
* Energy of state 1 -154.2115345405941
* S^2 of state 1 0.4161895705370850E-09
* Energy of state 2 -154.1693080406027
* S^2 of state 2 0.1409020547716756E-16
* Energy of state 3 -154.0479478266577
* S^2 of state 3 0.6103569502727499E-10
* Saved determinants 5118666
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.497805 0.5880654 1.135322
# Total weight 3.124445 0.5880654 2.324400
.. >>>>> [ RES MEM : 38.743649 GB ] [ VIRT MEM : 43.236588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94310.114746 s ] [ CPU TIME: 6560424.071826 s ] <<<<< ..
* Number of generators 5049342
.. >>>>> [ RES MEM : 38.743649 GB ] [ VIRT MEM : 43.236588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94310.126323 s ] [ CPU TIME: 6560424.892047 s ] <<<<< ..
* Number of selectors 5049342
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2115345405941
* PT2 Energy denominator -154.1693080406027
* PT2 Energy denominator -154.0479478266577
.. >>>>> [ RES MEM : 44.439457 GB ] [ VIRT MEM : 48.981724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94319.802450 s ] [ CPU TIME: 6560731.747204 s ] <<<<< ..
* Number of generators 2054506
.. >>>>> [ RES MEM : 44.439457 GB ] [ VIRT MEM : 48.981724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94319.807088 s ] [ CPU TIME: 6560731.751779 s ] <<<<< ..
* Number of selectors 2054506
* Number of comb teeth 100
* pt2_n_tasks_max 206
* Number of tasks 3694280
* Number of fragmented tasks 95062
* Number of threads for PT2 72
* Memory (Gb) 125.4560991474241
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3408831094 0.107E-02 0.8204081809 0.0239096430 5274.0631
5 -154.3399541854 0.115E-02 0.8151199409 0.0237396416 5630.1894
6 -154.3402013439 0.101E-02 0.8173871653 0.0237876620 6875.9390
7 -154.3402633366 0.850E-03 0.8170826704 0.0237947355 7151.4073
9 -154.3395708423 0.865E-03 0.8115332023 0.0236848738 7155.4762
10 -154.3394546852 0.773E-03 0.8113594999 0.0236440688 7908.5501
12 -154.3398415188 0.732E-03 0.8136846064 0.0237144860 8990.1394
14 -154.3397824710 0.685E-03 0.8131899095 0.0237055663 9671.7589
18 -154.3399214652 0.589E-03 0.8135694304 0.0237412627 9814.4320
19 -154.3397520861 0.582E-03 0.8124290964 0.0237187540 10930.4620
23 -154.3396982301 0.536E-03 0.8109710924 0.0237301947 11815.8266
25 -154.3401182620 0.574E-03 0.8134149784 0.0238119268 12393.3352
27 -154.3402916817 0.553E-03 0.8139347689 0.0238593030 13096.5570
29 -154.3403172276 0.516E-03 0.8143669445 0.0238566642 13293.7150
30 -154.3402494067 0.503E-03 0.8138478492 0.0238488698 13372.9774
31 -154.3402726060 0.487E-03 0.8142288848 0.0238525374 13767.3309
32 -154.3402314887 0.462E-03 0.8138664315 0.0238498205 13781.7370
33 -154.3402739519 0.450E-03 0.8140453442 0.0238594500 15320.1780
39 -154.3401910275 0.386E-03 0.8146094434 0.0238112352 16345.3132
41 -154.3401546763 0.369E-03 0.8144341045 0.0238031453 16622.0313
42 -154.3401655967 0.360E-03 0.8145955108 0.0238022563 19120.2859
52 -154.3402227728 0.312E-03 0.8148455529 0.0238207752 19735.8596
53 -154.3401603064 0.312E-03 0.8144643779 0.0238095027 19801.6214
55 -154.3400796819 0.307E-03 0.8133888303 0.0238078636 20211.6710
58 -154.3400437070 0.304E-03 0.8131571001 0.0238001668 20222.8860
62 -154.3400510446 0.296E-03 0.8128474497 0.0238130195 21096.2341
63 -154.3400636843 0.291E-03 0.8127815343 0.0238164714 21325.7823
68 -154.3401202418 0.274E-03 0.8130117219 0.0238286445 21386.7882
69 -154.3401548671 0.272E-03 0.8133732076 0.0238305715 22193.7830
74 -154.3402721635 0.261E-03 0.8145064369 0.0238431626 22880.0231
78 -154.3403083530 0.273E-03 0.8152969604 0.0238372021 23614.2789
80 -154.3403381272 0.267E-03 0.8154211177 0.0238432232 24026.6270
83 -154.3403758687 0.259E-03 0.8158654257 0.0238451617 24215.5565
86 -154.3404057460 0.261E-03 0.8162871680 0.0238446271 24712.1507
89 -154.3404475840 0.263E-03 0.8167657655 0.0238475553 25665.1540
91 -154.3404482141 0.259E-03 0.8167610181 0.0238476322 25802.5970
95 -154.3405462229 0.257E-03 0.8174249363 0.0238631520 26055.4041
96 -154.3405489642 0.255E-03 0.8174559736 0.0238635524 26068.0162
98 -154.3404869738 0.249E-03 0.8172554716 0.0238464433 26165.9463
100 -154.3405488571 0.249E-03 0.8176809731 0.0238568086 27053.4779
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 40.562019 GB ] [ VIRT MEM : 46.620148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121405.970099 s ] [ CPU TIME: 8501762.601784 s ] <<<<< ..
* Number of generators 520099
.. >>>>> [ RES MEM : 40.562019 GB ] [ VIRT MEM : 46.620148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121405.971476 s ] [ CPU TIME: 8501762.603104 s ] <<<<< ..
* Number of selectors 520099
* Number of comb teeth 100
* pt2_n_tasks_max 53
* Number of tasks 930443
* Number of fragmented tasks 52375
* Number of threads for PT2 72
* Memory (Gb) 125.3398236473277
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2905259884 0.870E-03 0.7899281288 0.0217788968 1493.1885
5 -154.2886834522 0.147E-02 0.7803769534 0.0214035905 1522.7282
6 -154.2886108526 0.115E-02 0.7787635936 0.0214139660 2353.7229
8 -154.2897652384 0.117E-02 0.7893298057 0.0215374310 2432.8568
11 -154.2903177350 0.102E-02 0.7887504643 0.0217237745 3071.9908
12 -154.2903104958 0.933E-03 0.7883783775 0.0217239372 3409.7608
13 -154.2902305985 0.860E-03 0.7882975553 0.0216963169 3568.6339
17 -154.2898730246 0.723E-03 0.7838517496 0.0216828387 3898.0347
24 -154.2887151052 0.642E-03 0.7754670198 0.0215095107 3912.4878
25 -154.2885840573 0.630E-03 0.7746777633 0.0214799500 4065.0919
26 -154.2887149520 0.619E-03 0.7764877207 0.0214827535 4260.2550
29 -154.2891902319 0.617E-03 0.7805544843 0.0215445834 4783.1048
31 -154.2890424531 0.613E-03 0.7797187872 0.0215141445 4804.0835
33 -154.2890369583 0.576E-03 0.7792091320 0.0215256787 4903.0460
34 -154.2890504854 0.571E-03 0.7791628928 0.0215352687 5090.5488
35 -154.2890274606 0.555E-03 0.7792636393 0.0215236777 5103.0758
36 -154.2890537989 0.540E-03 0.7797017837 0.0215198810 5439.4787
37 -154.2892100560 0.548E-03 0.7809390200 0.0215427939 5606.7688
40 -154.2893230538 0.519E-03 0.7818406806 0.0215604993 5740.9318
41 -154.2892896942 0.507E-03 0.7818082459 0.0215495528 5863.6158
42 -154.2894413426 0.509E-03 0.7827054343 0.0215804815 5929.3228
43 -154.2893983117 0.499E-03 0.7821793806 0.0215777614 5991.4353
46 -154.2892436564 0.476E-03 0.7805465835 0.0215646034 6141.4108
47 -154.2892206919 0.467E-03 0.7806743983 0.0215545356 7738.5582
68 -154.2893385052 0.347E-03 0.7824144893 0.0215629845 7835.4779
71 -154.2893462667 0.325E-03 0.7821666082 0.0215694739 8373.5749
76 -154.2894128635 0.314E-03 0.7823718310 0.0215849730 8460.4758
77 -154.2894291307 0.310E-03 0.7824127971 0.0215879132 8676.5719
80 -154.2893602741 0.303E-03 0.7816297707 0.0215824344 9141.0908
86 -154.2893511151 0.283E-03 0.7813978934 0.0215860457 9160.5071
87 -154.2893773651 0.281E-03 0.7816633038 0.0215881516 9184.3788
88 -154.2893341278 0.281E-03 0.7812566430 0.0215840452 9204.5642
89 -154.2893969307 0.285E-03 0.7819303308 0.0215896874 10219.6347
97 -154.2893109754 0.274E-03 0.7812074774 0.0215773253 10346.8979
104 -154.2893218370 0.269E-03 0.7810114092 0.0215838997 10457.9766
105 -154.2893259277 0.267E-03 0.7810486228 0.0215843362 11320.5813
113 -154.2892761338 0.254E-03 0.7806899592 0.0215768381 11763.2057
126 -154.2893849993 0.244E-03 0.7819963964 0.0215819780 11909.3208
128 -154.2893987909 0.240E-03 0.7822101138 0.0215817765 12171.1679
131 -154.2894154939 0.236E-03 0.7820975303 0.0215884186 12300.4759
132 -154.2893931322 0.235E-03 0.7819791546 0.0215844112 12303.7578
137 -154.2894160179 0.237E-03 0.7823402746 0.0215851848 12377.1120
138 -154.2893995762 0.236E-03 0.7821837156 0.0215826705 12502.1787
139 -154.2894060080 0.234E-03 0.7822311923 0.0215835633 12554.7509
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 38.769569 GB ] [ VIRT MEM : 44.882908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133993.165809 s ] [ CPU TIME: 9404222.966879 s ] <<<<< ..
* Number of generators 2486405
.. >>>>> [ RES MEM : 38.769569 GB ] [ VIRT MEM : 44.882908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133993.171357 s ] [ CPU TIME: 9404222.972366 s ] <<<<< ..
* Number of selectors 2486405
* Number of comb teeth 100
* pt2_n_tasks_max 249
* Number of tasks 4036931
* Number of fragmented tasks 87051
* Number of threads for PT2 72
* Memory (Gb) 125.4888252926990
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1533448149 0.289E-02 0.7060526691 0.0184004266 5604.4071
4 -154.1545570707 0.236E-02 0.7125617286 0.0186237747 6887.0230
5 -154.1536507650 0.203E-02 0.7048685330 0.0185143463 7855.0268
8 -154.1530213486 0.129E-02 0.7024251937 0.0183683022 8849.4696
11 -154.1528890885 0.107E-02 0.7023514771 0.0183008537 10132.8242
12 -154.1528814445 0.100E-02 0.7035573820 0.0182809206 10463.2126
14 -154.1526373797 0.872E-03 0.7026807764 0.0182239851 11711.4749
17 -154.1525478671 0.841E-03 0.7020728690 0.0182062860 11778.6539
19 -154.1526000264 0.766E-03 0.7020435715 0.0182252192 12360.2880
23 -154.1522384135 0.656E-03 0.6982514665 0.0181916637 13266.3608
24 -154.1521123156 0.641E-03 0.6971110804 0.0181724524 13772.4009
27 -154.1519265729 0.615E-03 0.6955217092 0.0181562170 14302.2609
28 -154.1518145492 0.603E-03 0.6950230537 0.0181304568 14941.1848
29 -154.1519727187 0.603E-03 0.6956760593 0.0181672783 16597.3730
32 -154.1521084702 0.552E-03 0.6961782551 0.0181998164 18240.9925
35 -154.1521417670 0.508E-03 0.6975967011 0.0181822537 18469.0147
36 -154.1523160857 0.524E-03 0.6986428601 0.0182161173 19657.7909
42 -154.1524529692 0.460E-03 0.6998130640 0.0182424295 20268.4343
45 -154.1524958672 0.438E-03 0.7000091253 0.0182554991 21021.2655
49 -154.1526859063 0.410E-03 0.7016005217 0.0182877082 21421.2038
50 -154.1527363478 0.405E-03 0.7021389797 0.0182925383 21446.6144
51 -154.1527264437 0.397E-03 0.7017693006 0.0182962471 23168.1277
55 -154.1527556436 0.353E-03 0.7017056776 0.0183033996 23242.2620
60 -154.1526860839 0.338E-03 0.7006969262 0.0183010726 23280.9519
67 -154.1525943556 0.292E-03 0.7002182594 0.0182833126 25034.2337
74 -154.1526449828 0.282E-03 0.6998871425 0.0183023446 26450.4339
80 -154.1526585534 0.264E-03 0.6993616312 0.0183131728 27231.6387
82 -154.1526512237 0.263E-03 0.6992389694 0.0183129385 28414.4807
86 -154.1527781059 0.250E-03 0.6998794669 0.0183380212 30232.8677
100 -154.1528101051 0.213E-03 0.6998164289 0.0183430286 32093.6048
118 -154.1527105522 0.197E-03 0.6992400927 0.0183192544 32334.2270
119 -154.1527190272 0.196E-03 0.6992779412 0.0183203610 32447.7139
120 -154.1527152365 0.194E-03 0.6992620684 0.0183196422 32720.1551
123 -154.1526870392 0.192E-03 0.6989902551 0.0183188086 32791.2655
124 -154.1526888602 0.190E-03 0.6990716468 0.0183183924 33238.5796
========== ================= =========== =============== =============== =================
n_d = 8865789
Using pt2-matching weight in selection
# PT2 weight 1.497805 0.5880654 1.135322
# Total weight 3.124445 0.5880654 2.324400
.. >>>>> [ RES MEM : 41.080399 GB ] [ VIRT MEM : 45.126240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167270.731691 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5049342
.. >>>>> [ RES MEM : 41.080399 GB ] [ VIRT MEM : 45.126240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167270.742360 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5049342
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 2.232978 0.8548450 0.5238756
# Total weight 4.658027 0.8548450 1.072556
* Correlation ratio 0.8195532927724788
Summary at N_det = 5118666
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.21153454 -154.16930804 -154.04794783
# Excit. (au) 0.00000000 0.04222650 0.16358671
# Excit. (eV) 0.00000000 1.14904204 4.45142296
# PT2 -0.12896184 0.00024342 -0.12010404 0.00023270 -0.10474103 0.00019006
# rPT2 -0.12595781 0.00023775 -0.11756626 0.00022778 -0.10285686 0.00018664
#
# E+PT2 -154.34049638 0.00024342 -154.28941208 0.00023270 -154.15268886 0.00019006
# E+rPT2 -154.33749235 0.00023775 -154.28687430 0.00022778 -154.15080469 0.00018664
# Excit. (au) 0.00000000 0.00034425 0.05108430 0.00033675 0.18780752 0.00030883
# Excit. (eV) 0.00000000 0.00936759 1.39007526 0.00916356 5.11050492 0.00840374
# ============ ============================= ============================= =============================
N_det = 5118666
N_states = 3
N_sop = 435117
* State 1
< S^2 > = 4.161895705370850E-010
E = -154.211534540594
Variance = 0.817328028307726
PT norm = 0.154432753498290
PT2 = -0.128961839644022
rPT2 = -0.125957811913270
E+PT2 = -154.340496380238 +/- 2.434231534036223E-004
E+rPT2 = -154.337492352507 +/- 2.377528721394133E-004
* State 2
< S^2 > = 1.409020547716756E-017
E = -154.169308040603
Variance = 0.782247766933984
PT norm = 0.146921347601721
PT2 = -0.120104035514608
rPT2 = -0.117566263968596
E+PT2 = -154.289412076117 +/- 2.326988641956304E-004
E+rPT2 = -154.286874304571 +/- 2.277819889731222E-004
* State 3
< S^2 > = 6.103569502727499E-011
E = -154.047947826658
Variance = 0.699071646796079
PT norm = 0.135345455784741
PT2 = -0.104741033562264
rPT2 = -0.102856861217291
E+PT2 = -154.152688860220 +/- 1.900581548621523E-004
E+rPT2 = -154.150804687875 +/- 1.866392243136485E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.222649999141481E-002 1.14904204004058
Delta E = 0.163586713936411 4.45142295817186
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.108430412082897E-002 1.39007526157708
Delta E = 0.187807520018169 5.11050491943479
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.061804793609781E-002 1.37738777959790
Delta E = 0.186687664632387 5.08003209035138
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.513669163023
Vee = 148.920919823642
Vecp = 0.000000000000000E+000
T = 153.931395191742
State 2
---------
Vnn = 99.4498196070447
Ven = -556.650444585589
Vee = 149.082446554233
Vecp = 0.000000000000000E+000
T = 153.948870383709
State 3
---------
Vnn = 99.4498196070447
Ven = -551.727590564653
Vee = 144.687766038680
Vecp = 0.000000000000000E+000
T = 153.542057092272
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1686 -154.36706851
-0.2293 -154.36333068
-0.2872 -154.36242295
-0.3575 -154.36077051
-0.4153 -154.36189874
-0.4734 -154.36383193
-0.5594 -154.37366371
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1593 -154.30583426 0.06123425 1.66626956
-0.2053 -154.30871009 0.05462059 1.48630265
-0.2679 -154.30938473 0.05303822 1.44324413
-0.3478 -154.30960923 0.05116128 1.39216986
-0.4227 -154.31037086 0.05152788 1.40214557
-0.4839 -154.31129464 0.05253729 1.42961315
-0.5490 -154.31560466 0.05805905 1.57986781
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1436 -154.17250640 0.19456211 5.29430677
-0.2285 -154.17185054 0.19148015 5.21044228
-0.3141 -154.17190097 0.19052198 5.18436904
-0.3680 -154.17294577 0.18782474 5.11097345
-0.4074 -154.17378655 0.18811219 5.11879554
-0.4427 -154.17465369 0.18917824 5.14780419
-0.5211 -154.18212628 0.19153743 5.21200104
=========== =================== =================== ===================
* Number of unique beta determinants 1194923
* Number of unique alpha determinants 1194923
.. >>>>> [ RES MEM : 48.507866 GB ] [ VIRT MEM : 55.346542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178952.438262 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 12915471
* Number of threads for diagonalization 72
* Memory(Gb) 22.58167499303818
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8693111848 0.203366 0.679E+00 -153.8278716561 0.117358 0.149E+00 -150.9844349428 0.022193 0.253E+05
2 -154.1613189981 0.002197 0.839E-01 -154.0473900041 0.001738 0.176E-01 -153.8527492296 0.008305 0.204E+01
3 -154.2323101505 0.000767 0.233E-02 -154.1795539716 0.000961 0.537E-02 -154.0635677210 0.000457 0.776E-03
4 -154.2371694890 0.000242 0.697E-03 -154.1947956636 0.000011 0.229E-03 -154.0649529628 0.000072 0.125E-03
5 -154.2384244920 0.000037 0.129E-03 -154.1952736474 0.000001 0.200E-04 -154.0651588779 0.000013 0.132E-04
6 -154.2388121136 0.000020 0.330E-04 -154.1953137925 0.000000 0.163E-05 -154.0651928061 0.000008 0.385E-05
7 -154.2388801165 0.000012 0.448E-05 -154.1953166128 0.000000 0.116E-06 -154.0651991847 0.000006 0.446E-06
8 -154.2388914183 0.000012 0.698E-06 -154.1953168679 0.000000 0.107E-07 -154.0652003038 0.000006 0.173E-06
9 -154.2388927664 0.000009 0.279E-06 -154.1953168886 0.000000 0.637E-09 -154.0652005292 0.000005 0.797E-07
10 -154.2388928227 0.000004 0.181E-06 -154.1953168902 0.000000 0.636E-10 -154.0652005847 0.000006 0.281E-07
11 -154.2388928992 0.000001 0.546E-07 -154.1953168904 0.000000 0.384E-11 -154.0652006040 0.000006 0.510E-07
12 -154.2388929877 0.000000 0.121E-07 -154.1953168904 0.000000 0.324E-12 -154.0652006028 0.000006 0.503E-07
13 -154.2388930170 0.000000 0.349E-08 -154.1953168904 0.000000 0.159E-13 -154.0652005971 0.000006 0.483E-07
14 -154.2388930258 0.000000 0.547E-09 -154.1953168904 0.000000 0.100E-14 -154.0652005894 0.000005 0.460E-07
1 -154.2388930258 0.000000 0.547E-09 -154.1953168904 0.000000 0.100E-14 -154.0652005895 0.000005 0.460E-07
2 -154.2388930271 0.000000 0.129E-09 -154.1953168904 0.000000 0.123E-15 -154.0652005773 0.000005 0.588E-07
3 -154.2388930274 0.000000 0.326E-10 -154.1953168904 0.000000 0.218E-16 -154.0652005213 0.000003 0.665E-07
4 -154.2388930274 0.000000 0.872E-11 -154.1953168904 0.000000 0.159E-16 -154.0652005077 0.000002 0.740E-07
5 -154.2388930275 0.000000 0.349E-11 -154.1953168904 0.000000 0.560E-17 -154.0652006012 0.000001 0.107E-06
6 -154.2388930275 0.000000 0.750E-12 -154.1953168904 0.000000 0.728E-18 -154.0652006178 0.000000 0.308E-07
7 -154.2388930275 0.000000 0.767E-13 -154.1953168904 0.000000 0.858E-19 -154.0652006106 0.000000 0.377E-08
8 -154.2388930275 0.000000 0.817E-14 -154.1953168904 0.000000 0.289E-19 -154.0652006113 0.000000 0.296E-09
9 -154.2388930275 -0.000000 0.106E-14 -154.1953168904 0.000000 0.232E-19 -154.0652006118 0.000000 0.624E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 63.151421 GB ] [ VIRT MEM : 69.991222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444445.241681 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 48.332481 GB ] [ VIRT MEM : 55.170895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444447.157585 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2388930274598
* S^2 of state 1 -0.1796924440648392E-13
* Energy of state 2 -154.1953168903698
* S^2 of state 2 0.7374611291154184E-18
* Energy of state 3 -154.0652006117918
* S^2 of state 3 0.3008670386115205E-09
* Saved determinants 12915471
Using pt2-matching weight in selection
# PT2 weight 2.232978 0.8548450 0.5238756
# Total weight 4.754538 0.8548450 1.080905
.. >>>>> [ RES MEM : 46.160114 GB ] [ VIRT MEM : 51.114437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444815.378467 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 12701414
.. >>>>> [ RES MEM : 46.160114 GB ] [ VIRT MEM : 51.114437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444815.406303 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 12701414
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2388930274598
* PT2 Energy denominator -154.1953168903698
* PT2 Energy denominator -154.0652006117918
.. >>>>> [ RES MEM : 49.493351 GB ] [ VIRT MEM : 54.547066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444831.019074 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 6214423
.. >>>>> [ RES MEM : 49.493351 GB ] [ VIRT MEM : 54.547066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444831.032180 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 6214423
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9191551
* Number of fragmented tasks 118676
* Number of threads for PT2 28
* Memory (Gb) 119.0523829728737
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3482759455 0.847E-03 0.7303306250 0.0189798104 11977.5580
4 -154.3484125333 0.531E-03 0.7362845907 0.0189358746 13674.1225
5 -154.3486301644 0.491E-03 0.7353273941 0.0189760757 15342.4935
6 -154.3497979913 0.129E-02 0.7424554589 0.0191768545 17730.3850
7 -154.3496684465 0.109E-02 0.7406009261 0.0191630602 18228.1233
8 -154.3499445926 0.984E-03 0.7413887570 0.0192306490 20588.8500
9 -154.3493740008 0.111E-02 0.7368493564 0.0191389142 21682.3296
10 -154.3490576032 0.104E-02 0.7359401818 0.0190663430 22651.0434
11 -154.3491084064 0.943E-03 0.7363655736 0.0190695510 22857.2932
12 -154.3489604709 0.872E-03 0.7347802287 0.0190609427 25229.2867
13 -154.3490178398 0.786E-03 0.7352443630 0.0190701215 26018.7300
14 -154.3489071738 0.735E-03 0.7345150335 0.0190463450 26846.2945
15 -154.3490529175 0.700E-03 0.7352529057 0.0190739225 27565.1091
16 -154.3488729139 0.679E-03 0.7343646207 0.0190376780 27807.2378
17 -154.3487954633 0.642E-03 0.7332524347 0.0190292429 29711.0849
18 -154.3486419142 0.619E-03 0.7321544377 0.0190082063 29719.4556
19 -154.3484040964 0.633E-03 0.7298643833 0.0189798084 30698.2103
20 -154.3483977486 0.600E-03 0.7298468661 0.0189751028 31741.5870
21 -154.3482340382 0.594E-03 0.7280098030 0.0189610138 33324.6055
22 -154.3481088539 0.580E-03 0.7270710172 0.0189405978 33677.0471
23 -154.3479231865 0.585E-03 0.7259665321 0.0189088263 33789.0943
24 -154.3481236736 0.603E-03 0.7277271511 0.0189407932 34581.6761
25 -154.3480450493 0.583E-03 0.7267789801 0.0189332866 35846.8641
26 -154.3477450453 0.637E-03 0.7243797797 0.0188901653 36064.7760
27 -154.3477089213 0.614E-03 0.7242393136 0.0188831701 37011.7711
28 -154.3476747811 0.592E-03 0.7235135482 0.0188894018 38992.9700
29 -154.3474889008 0.601E-03 0.7217212559 0.0188672070 39678.4841
30 -154.3477171644 0.625E-03 0.7228980222 0.0189103451 40696.9147
31 -154.3475329377 0.632E-03 0.7213703540 0.0188833316 41163.8290
32 -154.3476519860 0.623E-03 0.7221747152 0.0189020488 42709.6205
33 -154.3477670088 0.615E-03 0.7233745086 0.0189170069 43190.0319
34 -154.3476746068 0.602E-03 0.7225372266 0.0189072725 44302.2867
35 -154.3476754995 0.585E-03 0.7227385323 0.0189026285 45858.0481
37 -154.3476904103 0.556E-03 0.7226734111 0.0189073947 46509.2783
38 -154.3476082886 0.547E-03 0.7214014263 0.0189097630 46825.6898
39 -154.3476719117 0.537E-03 0.7225081408 0.0189107585 48488.4462
41 -154.3476073386 0.515E-03 0.7222147221 0.0188984474 49973.2763
42 -154.3476620944 0.501E-03 0.7223466765 0.0189151520 50484.2989
43 -154.3475250795 0.508E-03 0.7213199662 0.0188918232 52018.4805
45 -154.3475502816 0.486E-03 0.7214996017 0.0188943600 53078.8435
47 -154.3474511276 0.470E-03 0.7211018419 0.0188736943 54844.6703
49 -154.3476189021 0.466E-03 0.7224136358 0.0188968444 56317.0382
51 -154.3476002076 0.422E-03 0.7220079587 0.0188998988 57729.0440
52 -154.3476349624 0.415E-03 0.7222269080 0.0189057695 58400.9442
54 -154.3475792453 0.402E-03 0.7219278112 0.0188970386 58812.1319
55 -154.3475175053 0.400E-03 0.7216043146 0.0188832916 60627.5076
58 -154.3476619623 0.390E-03 0.7227530779 0.0189042689 61517.0101
60 -154.3477267545 0.383E-03 0.7232431285 0.0189156799 61818.7488
61 -154.3476467057 0.376E-03 0.7227833904 0.0188994009 62117.8718
62 -154.3477275878 0.378E-03 0.7232176720 0.0189142615 64236.5182
67 -154.3476502272 0.356E-03 0.7227071102 0.0188992084 66046.6661
69 -154.3477373460 0.351E-03 0.7233842020 0.0189110343 67478.4187
72 -154.3477923453 0.340E-03 0.7235471978 0.0189222811 67980.5417
73 -154.3477982543 0.336E-03 0.7238076102 0.0189201366 68989.1987
74 -154.3477810196 0.332E-03 0.7237347107 0.0189156534 69510.9787
76 -154.3478159431 0.325E-03 0.7241324659 0.0189200675 70351.8517
77 -154.3477853070 0.323E-03 0.7238172863 0.0189171701 71353.8598
78 -154.3477729047 0.319E-03 0.7237429868 0.0189153951 71846.7751
80 -154.3477568182 0.304E-03 0.7237332831 0.0189118213 73529.4605
82 -154.3477303755 0.298E-03 0.7235346940 0.0189080864 74169.3054
84 -154.3477402776 0.292E-03 0.7233334677 0.0189146131 74732.3694
85 -154.3477487241 0.289E-03 0.7234461227 0.0189145377 75879.3927
86 -154.3477288137 0.286E-03 0.7232192042 0.0189147574 76628.2660
89 -154.3476761215 0.280E-03 0.7226699701 0.0189101524 78110.9499
91 -154.3476908200 0.282E-03 0.7228873926 0.0189091477 78899.6560
93 -154.3476893395 0.279E-03 0.7226893746 0.0189119210 79155.2137
95 -154.3477273408 0.274E-03 0.7229149143 0.0189185134 79535.5566
96 -154.3477139846 0.272E-03 0.7227040998 0.0189190841 81527.8073
98 -154.3476534243 0.270E-03 0.7223802375 0.0189076297 81733.8045
100 -154.3476696899 0.265E-03 0.7226455935 0.0189091687 82808.6298
103 -154.3476798705 0.260E-03 0.7230473085 0.0189051407 83458.7510
104 -154.3476987390 0.254E-03 0.7230647171 0.0189131071 84575.3539
106 -154.3477050140 0.250E-03 0.7231385380 0.0189135454 84599.5805
107 -154.3476839200 0.248E-03 0.7229619944 0.0189102459 85466.6291
109 -154.3476960742 0.248E-03 0.7230909274 0.0189115020 85984.6360
111 -154.3476365622 0.247E-03 0.7226544155 0.0189025502 87298.9721
112 -154.3476421835 0.245E-03 0.7227550923 0.0189015650 87654.2508
113 -154.3476358183 0.243E-03 0.7226545233 0.0189016073 87738.6156
114 -154.3476588775 0.242E-03 0.7227787120 0.0189051773 89318.9676
118 -154.3476589853 0.237E-03 0.7228664433 0.0189013109 90364.8691
120 -154.3476647171 0.233E-03 0.7228293498 0.0189024600 90892.3419
122 -154.3476366201 0.231E-03 0.7226234767 0.0188977689 91335.2349
123 -154.3476344245 0.229E-03 0.7225268334 0.0188999445 93232.9490
125 -154.3476731741 0.227E-03 0.7228926797 0.0189049655 94213.5018
126 -154.3476740326 0.225E-03 0.7228182413 0.0189064172 95248.0124
130 -154.3476863419 0.216E-03 0.7230317928 0.0189044289 95314.0883
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 55.756512 GB ] [ VIRT MEM : 60.854252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540278.394571 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 1035477
.. >>>>> [ RES MEM : 55.756512 GB ] [ VIRT MEM : 60.854252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540278.397041 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 1035477
* Number of comb teeth 100
* pt2_n_tasks_max 104
* Number of tasks 1813625
* Number of fragmented tasks 62846
* Number of threads for PT2 27
* Memory (Gb) 114.4404510475323
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2907474431 0.108E-02 0.6571602941 0.0159862387 3183.3557
4 -154.2926243807 0.218E-02 0.6666058020 0.0163826253 3484.4860
5 -154.2927932698 0.176E-02 0.6687476199 0.0163727427 4766.8506
8 -154.2920914934 0.113E-02 0.6583894997 0.0163448619 5265.2690
9 -154.2928711209 0.112E-02 0.6646216139 0.0164641973 5490.2078
10 -154.2930908294 0.102E-02 0.6655510843 0.0164990813 5869.5225
11 -154.2930363545 0.921E-03 0.6652234319 0.0164971571 6407.0955
12 -154.2932064100 0.857E-03 0.6669383081 0.0165221004 6678.1214
13 -154.2928954466 0.848E-03 0.6643054101 0.0164825784 6747.7310
14 -154.2928447501 0.786E-03 0.6640022507 0.0164681790 7723.5005
17 -154.2928201285 0.790E-03 0.6645853670 0.0164393250 8025.7665
18 -154.2927358208 0.749E-03 0.6642804311 0.0164126828 8318.7758
19 -154.2927387606 0.708E-03 0.6637450516 0.0164242752 8747.2455
20 -154.2929644128 0.709E-03 0.6663292840 0.0164590445 10150.8484
22 -154.2925824596 0.700E-03 0.6635128435 0.0163965709 10220.4941
25 -154.2923894121 0.589E-03 0.6616023080 0.0163693003 10528.5595
26 -154.2923516360 0.567E-03 0.6610732000 0.0163723578 10872.1131
27 -154.2923953859 0.547E-03 0.6621199708 0.0163629182 11282.4019
28 -154.2924150601 0.527E-03 0.6620163864 0.0163710447 11401.4329
29 -154.2923494845 0.513E-03 0.6616097213 0.0163565058 12088.5734
30 -154.2923267316 0.496E-03 0.6608660734 0.0163641143 12320.7542
31 -154.2923710035 0.481E-03 0.6609900081 0.0163737367 12638.0080
32 -154.2925338535 0.494E-03 0.6620239268 0.0164117023 12901.8709
33 -154.2925293349 0.479E-03 0.6624392962 0.0164049165 13079.3297
34 -154.2923889884 0.464E-03 0.6611733667 0.0163821435 13350.6346
35 -154.2923853341 0.451E-03 0.6620029395 0.0163664883 13792.9453
36 -154.2925132016 0.457E-03 0.6625709682 0.0163949290 14231.0917
37 -154.2925067710 0.444E-03 0.6624878167 0.0163924326 14327.3773
38 -154.2923529806 0.459E-03 0.6617612753 0.0163658076 14636.2763
39 -154.2924046187 0.450E-03 0.6624691286 0.0163680317 15778.0883
42 -154.2923514082 0.419E-03 0.6616389980 0.0163696170 16702.6227
47 -154.2924160029 0.353E-03 0.6616621578 0.0163849531 17175.4681
48 -154.2923394920 0.354E-03 0.6611271081 0.0163719485 17189.9308
49 -154.2922761915 0.353E-03 0.6605534672 0.0163643390 17774.8246
51 -154.2925292705 0.344E-03 0.6617188815 0.0164228836 18219.1864
52 -154.2925325813 0.337E-03 0.6619478846 0.0164208014 18383.9921
53 -154.2924867234 0.334E-03 0.6617951394 0.0164091635 18538.1230
54 -154.2925197834 0.329E-03 0.6620925715 0.0164156881 18983.1542
56 -154.2924953427 0.319E-03 0.6619955155 0.0164095045 19223.7988
57 -154.2924829468 0.313E-03 0.6619071606 0.0164066256 19409.8500
58 -154.2925193388 0.310E-03 0.6620633068 0.0164164552 19731.2022
60 -154.2924908635 0.290E-03 0.6620574078 0.0164039307 19764.6532
61 -154.2924920534 0.285E-03 0.6621285956 0.0164046338 20092.5806
62 -154.2925058555 0.281E-03 0.6623865486 0.0164044760 20205.8412
63 -154.2925147781 0.276E-03 0.6623653120 0.0164065421 20431.0107
64 -154.2926135589 0.290E-03 0.6632088638 0.0164182677 20668.8581
67 -154.2925691007 0.278E-03 0.6627604696 0.0164147595 20846.3201
68 -154.2925139105 0.279E-03 0.6623643031 0.0164080381 21318.0289
69 -154.2925630676 0.280E-03 0.6629391464 0.0164124971 21389.8759
70 -154.2925920466 0.277E-03 0.6632713996 0.0164149643 21601.9992
71 -154.2925629050 0.275E-03 0.6632642375 0.0164060081 21965.6609
73 -154.2926242286 0.272E-03 0.6636932123 0.0164156411 23075.3230
78 -154.2926122889 0.281E-03 0.6634842794 0.0164140557 23344.3595
79 -154.2925577299 0.282E-03 0.6629215256 0.0164092318 23424.6464
80 -154.2926803175 0.305E-03 0.6640631788 0.0164239294 24253.1472
81 -154.2927153116 0.303E-03 0.6644134695 0.0164289653 24915.5059
84 -154.2926402730 0.297E-03 0.6636970364 0.0164194968 25263.2593
87 -154.2926126532 0.289E-03 0.6634856767 0.0164155131 25382.3952
89 -154.2926472463 0.285E-03 0.6638123721 0.0164198493 25824.2431
90 -154.2926962239 0.280E-03 0.6641225444 0.0164268121 26190.5160
92 -154.2926248647 0.279E-03 0.6634778340 0.0164189873 26248.9210
93 -154.2926301082 0.276E-03 0.6635433177 0.0164196959 26919.7089
97 -154.2925768780 0.269E-03 0.6635915233 0.0164052136 27054.9682
98 -154.2925820532 0.266E-03 0.6636697913 0.0164048978 27261.8415
100 -154.2925871696 0.263E-03 0.6637009978 0.0164055927 27427.4107
101 -154.2925750371 0.260E-03 0.6635816695 0.0164037629 27871.9120
103 -154.2925512161 0.257E-03 0.6635075334 0.0163982414 27994.4953
104 -154.2925554617 0.254E-03 0.6636175503 0.0163976900 28616.5021
107 -154.2925506098 0.255E-03 0.6633872482 0.0164002808 28901.3259
109 -154.2925559436 0.250E-03 0.6636472763 0.0163971920 29173.3569
111 -154.2925651846 0.246E-03 0.6635022124 0.0164034297 29468.3508
112 -154.2925717310 0.243E-03 0.6635618697 0.0164039312 29553.7365
113 -154.2926197541 0.246E-03 0.6639581149 0.0164128558 29755.1791
114 -154.2926294550 0.244E-03 0.6641337211 0.0164123328 30391.3213
119 -154.2926661799 0.236E-03 0.6643398558 0.0164199025 30420.0719
120 -154.2926699406 0.234E-03 0.6644007058 0.0164190736 30926.3000
122 -154.2926627196 0.230E-03 0.6643407523 0.0164182461 32071.3882
127 -154.2925308539 0.216E-03 0.6633650026 0.0163977022 32114.3423
128 -154.2925095381 0.216E-03 0.6631975551 0.0163947479 32470.1245
129 -154.2925280242 0.215E-03 0.6634499682 0.0163955287 32924.4000
131 -154.2925581691 0.213E-03 0.6635787905 0.0164016117 33276.5927
136 -154.2925780596 0.210E-03 0.6639023287 0.0164017355 33468.9899
137 -154.2925636071 0.209E-03 0.6636900861 0.0164015349 33740.6112
138 -154.2925411682 0.209E-03 0.6634702295 0.0163992964 34228.0300
142 -154.2925202493 0.204E-03 0.6630097439 0.0164008670 34490.0937
143 -154.2925219984 0.202E-03 0.6630523180 0.0164001787 34820.2042
145 -154.2925013439 0.196E-03 0.6630767591 0.0163911614 34848.8742
146 -154.2925325516 0.197E-03 0.6632181599 0.0163987166 35163.3389
147 -154.2925548038 0.197E-03 0.6634890388 0.0163990775 35353.3923
148 -154.2925466405 0.196E-03 0.6634256518 0.0163971202 35618.8982
149 -154.2925429567 0.195E-03 0.6633634279 0.0163968585 35916.8491
151 -154.2925416079 0.192E-03 0.6634993466 0.0163943945 37070.1301
152 -154.2925212062 0.192E-03 0.6633084447 0.0163915069 37073.7408
156 -154.2924922256 0.190E-03 0.6631488234 0.0163866039 37091.1448
157 -154.2925124509 0.190E-03 0.6632997147 0.0163901239 38043.7538
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 54.029106 GB ] [ VIRT MEM : 59.042099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 578335.691031 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5483592
.. >>>>> [ RES MEM : 54.029106 GB ] [ VIRT MEM : 59.042099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 578335.703283 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5483592
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7772247
* Number of fragmented tasks 98860
* Number of threads for PT2 27
* Memory (Gb) 114.7639821389318
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1576857366 0.817E-03 0.6426040195 0.0153697708 10759.4504
4 -154.1566388431 0.128E-02 0.6289641703 0.0153164233 12320.6898
5 -154.1569129315 0.101E-02 0.6294222515 0.0153751195 14021.0918
6 -154.1568243044 0.820E-03 0.6293843752 0.0153470123 16787.8502
7 -154.1567018336 0.698E-03 0.6282879555 0.0153262489 18185.4563
8 -154.1574123998 0.938E-03 0.6326095243 0.0154503105 18651.2780
9 -154.1572168430 0.854E-03 0.6325264911 0.0153979004 21577.1416
10 -154.1573742461 0.793E-03 0.6339933863 0.0154082500 21702.1123
11 -154.1575597902 0.740E-03 0.6361285846 0.0154248763 23054.3506
12 -154.1578634679 0.743E-03 0.6386488874 0.0154681865 23821.0667
13 -154.1579932826 0.677E-03 0.6401805230 0.0154805178 25137.5381
14 -154.1576874867 0.699E-03 0.6382066516 0.0154309515 25940.6006
15 -154.1574774342 0.684E-03 0.6365628541 0.0153979356 27275.2713
18 -154.1566611710 0.705E-03 0.6304051025 0.0152718853 28603.5484
19 -154.1564834787 0.690E-03 0.6293013293 0.0152420095 29883.8954
20 -154.1565921003 0.663E-03 0.6298770505 0.0152620093 33060.3176
23 -154.1565528886 0.578E-03 0.6298961930 0.0152518026 33214.0358
24 -154.1567409647 0.585E-03 0.6317637422 0.0152664606 34051.2012
25 -154.1567087293 0.561E-03 0.6316374783 0.0152591787 34919.8880
27 -154.1567463742 0.543E-03 0.6312526806 0.0152824376 35490.0029
28 -154.1569111794 0.549E-03 0.6328375363 0.0153042290 37482.6288
29 -154.1568562436 0.517E-03 0.6326023461 0.0152963643 37745.3882
30 -154.1567994654 0.502E-03 0.6319936342 0.0152903783 38778.8931
31 -154.1567542410 0.488E-03 0.6315572365 0.0152889598 39833.7765
32 -154.1568379341 0.480E-03 0.6324808424 0.0152916969 41388.4642
33 -154.1567795164 0.469E-03 0.6317676196 0.0152899651 41993.2504
34 -154.1567156660 0.459E-03 0.6312439822 0.0152802440 42747.0399
35 -154.1567088057 0.446E-03 0.6312379104 0.0152774230 43295.6024
36 -154.1568100442 0.445E-03 0.6322680441 0.0152856599 45069.3184
38 -154.1568773878 0.424E-03 0.6324396273 0.0153054420 46119.9108
39 -154.1569139359 0.415E-03 0.6327678239 0.0153150834 46892.3382
41 -154.1569557934 0.395E-03 0.6329665089 0.0153240963 47436.3837
42 -154.1569494584 0.386E-03 0.6330353398 0.0153201224 48242.0393
43 -154.1569927590 0.379E-03 0.6337778532 0.0153188018 50432.7427
46 -154.1570207587 0.354E-03 0.6345893630 0.0153179860 50492.2166
47 -154.1570245557 0.346E-03 0.6344258590 0.0153219847 51439.5078
48 -154.1570050887 0.340E-03 0.6341567147 0.0153211296 52462.9201
49 -154.1569950640 0.345E-03 0.6338601287 0.0153225124 53173.2661
50 -154.1569625709 0.340E-03 0.6334276039 0.0153202522 54902.8527
52 -154.1570400028 0.338E-03 0.6340637063 0.0153308836 55853.9936
54 -154.1571208645 0.333E-03 0.6351156086 0.0153344369 58132.9840
58 -154.1573697050 0.322E-03 0.6376998177 0.0153571140 59309.2766
61 -154.1573699790 0.313E-03 0.6374374865 0.0153628095 60873.8549
63 -154.1573628648 0.307E-03 0.6371680438 0.0153678028 61636.9057
67 -154.1574083452 0.295E-03 0.6379672030 0.0153662152 63215.9882
69 -154.1574681947 0.291E-03 0.6386594407 0.0153686124 64005.7852
71 -154.1574937717 0.284E-03 0.6386762055 0.0153775085 64343.3096
73 -154.1574883701 0.278E-03 0.6386488681 0.0153777983 64515.4722
74 -154.1575078811 0.275E-03 0.6388332356 0.0153801936 66172.1215
77 -154.1574555047 0.266E-03 0.6383206989 0.0153726634 66350.5974
78 -154.1574024090 0.262E-03 0.6382738909 0.0153585328 68323.6363
80 -154.1574319780 0.256E-03 0.6385034010 0.0153618496 68887.9208
81 -154.1574141546 0.254E-03 0.6383511822 0.0153594162 69815.1602
84 -154.1574135802 0.247E-03 0.6382582018 0.0153603069 71252.1933
86 -154.1573870050 0.245E-03 0.6378825905 0.0153587910 71476.1256
87 -154.1573713731 0.243E-03 0.6377663499 0.0153569070 71604.3281
89 -154.1573622088 0.238E-03 0.6377416892 0.0153558959 73511.2583
91 -154.1573987132 0.234E-03 0.6380624776 0.0153599734 74529.2499
95 -154.1575312695 0.232E-03 0.6392134848 0.0153762483 75653.7820
96 -154.1575581695 0.231E-03 0.6393585193 0.0153829174 76386.0609
100 -154.1575888800 0.226E-03 0.6397241910 0.0153844940 77091.9403
103 -154.1575793213 0.220E-03 0.6396458505 0.0153824123 78855.7435
104 -154.1576067299 0.220E-03 0.6398918467 0.0153861435 79887.8354
105 -154.1576261146 0.219E-03 0.6401290184 0.0153881798 80645.0324
110 -154.1576752058 0.216E-03 0.6406522762 0.0153901015 81037.7573
112 -154.1576900118 0.221E-03 0.6408158880 0.0153907015 81257.3888
113 -154.1576594821 0.221E-03 0.6404716319 0.0153882278 82329.9422
114 -154.1576697802 0.219E-03 0.6405762759 0.0153890784 83909.2183
118 -154.1576967972 0.216E-03 0.6409583795 0.0153889801 84351.1977
120 -154.1576778489 0.216E-03 0.6408704109 0.0153850707 85057.8015
123 -154.1576360976 0.213E-03 0.6406369125 0.0153776331 85761.6674
124 -154.1576474328 0.211E-03 0.6406702149 0.0153803269 86614.1356
125 -154.1576466729 0.210E-03 0.6405411821 0.0153824482 87905.4656
126 -154.1576210341 0.209E-03 0.6402805834 0.0153796199 88596.2449
129 -154.1576167924 0.205E-03 0.6403078909 0.0153783640 88887.5995
132 -154.1576605041 0.196E-03 0.6405529841 0.0153869631 88890.5462
133 -154.1576909191 0.197E-03 0.6408746876 0.0153901073 89646.0998
135 -154.1577182286 0.196E-03 0.6410964344 0.0153935293 90571.1259
136 -154.1577116193 0.194E-03 0.6411059765 0.0153917532 91385.7023
138 -154.1576759220 0.194E-03 0.6407841761 0.0153870606 92006.4743
141 -154.1576698968 0.191E-03 0.6406829059 0.0153875226 93368.6146
143 -154.1576844881 0.189E-03 0.6407982901 0.0153893499 94451.9297
147 -154.1576833445 0.185E-03 0.6408124538 0.0153886947 94804.2086
149 -154.1576909220 0.183E-03 0.6408023676 0.0153911324 95999.1378
150 -154.1577079703 0.182E-03 0.6408816557 0.0153941183 96015.7963
151 -154.1577157440 0.187E-03 0.6408369951 0.0153952415 97390.4928
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 2.232978 0.8548450 0.5238756
# Total weight 4.754538 0.8548450 1.080905
.. >>>>> [ RES MEM : 58.495953 GB ] [ VIRT MEM : 63.508430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675753.873323 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 12701414
.. >>>>> [ RES MEM : 58.495953 GB ] [ VIRT MEM : 63.508430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 675753.899866 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 12701414
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 2.772604 1.037902 0.3475007
# Total weight 5.903529 1.037902 0.7169933
Summary at N_det = 12915471
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.23889303 -154.19531689 -154.06520061
# Excit. (au) 0.00000000 0.04357614 0.17369242
# Excit. (eV) 0.00000000 1.18576755 4.72641322
# PT2 -0.10879331 0.00021635 -0.09719556 0.00019013 -0.09250526 0.00018588
# rPT2 -0.10677480 0.00021234 -0.09562820 0.00018706 -0.09110287 0.00018306
#
# E+PT2 -154.34768634 0.00021635 -154.29251245 0.00019013 -154.15770588 0.00018588
# E+rPT2 -154.34566783 0.00021234 -154.29094509 0.00018706 -154.15630348 0.00018306
# Excit. (au) 0.00000000 0.00030597 0.05517389 0.00028802 0.18998047 0.00028524
# Excit. (eV) 0.00000000 0.00832583 1.50135863 0.00783745 5.16963381 0.00776169
# ============ ============================= ============================= =============================
N_det = 12915471
N_states = 3
N_sop = 925534
* State 1
< S^2 > = -1.796924440648392E-014
E = -154.238893027460
Variance = 0.723031792764818
PT norm = 0.137493377648885
PT2 = -0.108793314472107
rPT2 = -0.106774797897236
E+PT2 = -154.347686341932 +/- 2.163523192748614E-004
E+rPT2 = -154.345667825357 +/- 2.123381871143763E-004
* State 2
< S^2 > = 7.374611291154184E-019
E = -154.195316890370
Variance = 0.663299714675015
PT norm = 0.128023919440646
PT2 = -9.719556050810149E-002
rPT2 = -9.562820241746445E-002
E+PT2 = -154.292512450878 +/- 1.901255466820085E-004
E+rPT2 = -154.290945092787 +/- 1.870596163836386E-004
* State 3
< S^2 > = 3.008670386115205E-010
E = -154.065200611792
Variance = 0.640802890620245
PT norm = 0.124070829818008
PT2 = -9.250526429028649E-002
rPT2 = -9.110286587331416E-002
E+PT2 = -154.157705876082 +/- 1.858807831595332E-004
E+rPT2 = -154.156303477665 +/- 1.830627930910925E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.357613708992858E-002 1.18576755045006
Delta E = 0.173692415667972 4.72641321632813
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.517389105393442E-002 1.50135863371292
Delta E = 0.189980465849793 5.16963381033918
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.472273256970084E-002 1.48908198125035
Delta E = 0.189364347691878 5.15286837476626
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.733498341366
Vee = 149.046359435265
Vecp = 0.000000000000000E+000
T = 153.998426271596
State 2
---------
Vnn = 99.4498196070447
Ven = -556.709203473196
Vee = 149.078858884482
Vecp = 0.000000000000000E+000
T = 153.985208091300
State 3
---------
Vnn = 99.4498196070447
Ven = -551.887476432994
Vee = 144.788018428880
Vecp = 0.000000000000000E+000
T = 153.584437785277
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1260 -154.39117342
-0.1686 -154.37491017
-0.2293 -154.36864490
-0.2872 -154.36649695
-0.3575 -154.36432707
-0.4153 -154.36460245
-0.4734 -154.36572876
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1176 -154.30868969 0.08248373 2.24449738
-0.1593 -154.30691342 0.06799675 1.85028650
-0.2053 -154.30838622 0.06025868 1.63972273
-0.2679 -154.30896176 0.05753519 1.56561295
-0.3478 -154.30924243 0.05508464 1.49893002
-0.4227 -154.30989156 0.05471089 1.48875973
-0.4839 -154.31066985 0.05505891 1.49822988
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1029 -154.19892350 0.19224992 5.23138891
-0.1436 -154.17830073 0.19660944 5.35001747
-0.2285 -154.17459480 0.19405010 5.28037417
-0.3141 -154.17386375 0.19263320 5.24181840
-0.3680 -154.17439498 0.18993209 5.16831745
-0.4074 -154.17490872 0.18969373 5.16183135
-0.4427 -154.17549121 0.19023756 5.17662969
=========== =================== =================== ===================
Wall time: 187:45:56
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