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CBD/CBD_CIPSI/D2h/AVTZ/singlet/CBD_D2h.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 16/02/2021 08:55:24
===============
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_D2h
Task server running : tcp://172.28.0.188:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.139583 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002745 s ] [ CPU TIME: 0.247450 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024807 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032172 s ] [ CPU TIME: 1.980120 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024807 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089531 s ] [ CPU TIME: 5.372621 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121916 s ] [ CPU TIME: 7.367621 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124941 s ] [ CPU TIME: 7.553057 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.132317 s ] [ CPU TIME: 7.885771 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034706 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139554 s ] [ CPU TIME: 8.204842 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.162323 s ] [ CPU TIME: 9.738465 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034969 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163297 s ] [ CPU TIME: 9.805070 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036449 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.339182 s ] [ CPU TIME: 19.984844 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036610 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.342392 s ] [ CPU TIME: 20.197963 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036629 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364115 s ] [ CPU TIME: 21.650697 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.366392 s ] [ CPU TIME: 21.805526 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 8014.86365900000 s
wall time : 127.750916004181 s ( x 62.7382089278929 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.645149 GB ] [ VIRT MEM : 13.285313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.118712 s ] [ CPU TIME: 8028.856012 s ] <<<<< ..
Buffers : 527.9827 MB / core
17.50000 % in 154.991734981537 s 13914.7848548889 MB
38.43750 % in 264.921823978424 s 13933.8304176331 MB
68.43750 % in 360.273811817169 s 13933.6655845642 MB
92.50000 % in 439.936262845993 s 13932.8557815552 MB
Molecular integrals provided:
Size of MO map 13932.6119270325 MB
Number of MO integrals: 730289175
cpu time : 30612.0856750000 s
wall time : 462.396787881851 s ( x 66.2030673163366 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 24.472385 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.321138 s ] [ CPU TIME: 38637.383202 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 24.472385 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.322723 s ] [ CPU TIME: 38637.486276 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 24.472431 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.388859 s ] [ CPU TIME: 38641.166945 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 24.472431 GB ] [ VIRT MEM : 31.213161 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.389542 s ] [ CPU TIME: 38641.215347 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 24.479923 GB ] [ VIRT MEM : 31.220619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.536922 s ] [ CPU TIME: 38647.595212 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.480003 GB ] [ VIRT MEM : 31.220787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.582965 s ] [ CPU TIME: 38650.769212 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 24.480003 GB ] [ VIRT MEM : 31.220787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.583585 s ] [ CPU TIME: 38650.812086 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.585650 s ] [ CPU TIME: 38650.954211 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.587910 s ] [ CPU TIME: 38651.109674 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.588544 s ] [ CPU TIME: 38651.153270 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.589979 s ] [ CPU TIME: 38651.251612 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 24.480251 GB ] [ VIRT MEM : 31.228245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.590652 s ] [ CPU TIME: 38651.297862 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 24.481739 GB ] [ VIRT MEM : 31.250641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.611688 s ] [ CPU TIME: 38652.748308 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 24.481739 GB ] [ VIRT MEM : 31.250641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.613388 s ] [ CPU TIME: 38652.865168 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.677838 s ] [ CPU TIME: 38655.340139 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.678520 s ] [ CPU TIME: 38655.388905 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.690838 s ] [ CPU TIME: 38656.260237 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 24.482800 GB ] [ VIRT MEM : 31.316860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 590.702632 s ] [ CPU TIME: 38657.084329 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.966675 s ] [ CPU TIME: 41438.522678 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.967301 s ] [ CPU TIME: 41438.568094 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.967929 s ] [ CPU TIME: 41438.613397 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.968815 s ] [ CPU TIME: 41438.676021 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.969102 s ] [ CPU TIME: 41438.696221 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 26.666164 GB ] [ VIRT MEM : 33.505344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.969762 s ] [ CPU TIME: 41438.743989 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.979711 s ] [ CPU TIME: 41439.455901 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.980355 s ] [ CPU TIME: 41439.502015 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.982103 s ] [ CPU TIME: 41439.617980 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.988459 s ] [ CPU TIME: 41440.068999 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.989801 s ] [ CPU TIME: 41440.164459 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.990601 s ] [ CPU TIME: 41440.221515 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.991582 s ] [ CPU TIME: 41440.291565 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.673576 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.992228 s ] [ CPU TIME: 41440.337691 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.673813 GB ] [ VIRT MEM : 33.512810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 629.992508 s ] [ CPU TIME: 41440.358246 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* 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
===== ================ =========== =========== ================ =========== ===========
1 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.277E-10
2 -153.6973806645 0.000000 0.479E-14 -153.6000560517 0.000000 0.182E-09
3 -153.6973806645 0.000000 0.874E-14 -153.6000560517 0.000000 0.277E-09
4 -153.6973806645 0.000000 0.199E-14 -153.6000560517 0.000000 0.215E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 26.676334 GB ] [ VIRT MEM : 33.520382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 631.876496 s ] [ CPU TIME: 41575.568956 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.676334 GB ] [ VIRT MEM : 33.520382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 631.877697 s ] [ CPU TIME: 41575.655070 s ] <<<<< ..
* Energy of state 1 -153.6973806645143
* S^2 of state 1 0.2539872456436302E-13
* Energy of state 2 -153.6000560516899
* S^2 of state 2 0.1935187946247254E-09
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.283136 s ] [ CPU TIME: 41594.562755 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.054139
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.284072 s ] [ CPU TIME: 41594.628258 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.288018 s ] [ CPU TIME: 41594.904736 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.288422 s ] [ CPU TIME: 41594.933031 s ] <<<<< ..
* Number of generators 1535
.. >>>>> [ RES MEM : 26.677654 GB ] [ VIRT MEM : 33.521458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.288704 s ] [ CPU TIME: 41594.953169 s ] <<<<< ..
* Number of selectors 1535
* Number of comb teeth 2
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6973806645143
* PT2 Energy denominator -153.6000560516899
.. >>>>> [ RES MEM : 26.685200 GB ] [ VIRT MEM : 33.536373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.315553 s ] [ CPU TIME: 41596.827269 s ] <<<<< ..
* Number of generators 756
.. >>>>> [ RES MEM : 26.685200 GB ] [ VIRT MEM : 33.536373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.315834 s ] [ CPU TIME: 41596.847595 s ] <<<<< ..
* Number of selectors 756
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 756
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079389621317387
========== ================= =========== =============== =============== =================
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 : 26.724174 GB ] [ VIRT MEM : 33.580727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.380494 s ] [ CPU TIME: 41600.810450 s ] <<<<< ..
3 -154.3634689088 0.260 2.0875331483 0.3259991413 735.7958
755 -154.5873872593 0.00 2.4404707451 0.4699841442 735.8120
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 26.922176 GB ] [ VIRT MEM : 33.745010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1368.176506 s ] [ CPU TIME: 94420.762887 s ] <<<<< ..
* Number of generators 785
.. >>>>> [ RES MEM : 26.922176 GB ] [ VIRT MEM : 33.745010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1368.176792 s ] [ CPU TIME: 94420.784130 s ] <<<<< ..
* Number of selectors 785
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 785
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079403957352042
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2700809522 0.240 2.1359252415 0.2913353910 108.9118
4 -154.3330807447 0.175 2.2263393858 0.3315708178 120.6458
377 -154.4670144115 0.413E-02 2.4248550310 0.4066279793 122.9439
383 -154.4669249361 0.407E-02 2.4245440967 0.4065483554 125.3448
385 -154.4672114566 0.405E-02 2.4249235135 0.4067859073 126.5688
404 -154.4679866497 0.390E-02 2.4255908666 0.4074184600 128.8938
427 -154.4683750674 0.375E-02 2.4265227070 0.4076518410 130.1089
431 -154.4684504469 0.373E-02 2.4265378164 0.4077128751 131.5608
444 -154.4685833860 0.364E-02 2.4264286656 0.4078179454 132.7667
449 -154.4687730342 0.360E-02 2.4266024774 0.4079740711 133.8968
453 -154.4688412388 0.358E-02 2.4266161486 0.4080292958 135.2839
455 -154.4688748914 0.356E-02 2.4266228941 0.4080565440 140.1460
487 -154.4696344402 0.337E-02 2.4280452830 0.4084868284 141.6550
499 -154.4701648708 0.331E-02 2.4286043809 0.4089298996 143.1408
520 -154.4697680596 0.321E-02 2.4287933344 0.4084570663 144.4528
525 -154.4697453221 0.319E-02 2.4286549649 0.4084395561 147.4952
529 -154.4694517037 0.317E-02 2.4281261537 0.4081956233 149.1511
555 -154.4696651463 0.312E-02 2.4287074339 0.4084264857 150.9986
567 -154.4701313128 0.307E-02 2.4291854657 0.4088176968 152.2608
587 -154.4699416037 0.298E-02 2.4293007454 0.4085040241 153.4825
595 -154.4700297462 0.295E-02 2.4292852832 0.4085809887 154.6729
597 -154.4698987062 0.294E-02 2.4290488825 0.4084724408 156.6257
601 -154.4699426230 0.293E-02 2.4290429049 0.4085107491 157.8391
621 -154.4703005256 0.285E-02 2.4292377826 0.4088174286 159.4669
641 -154.4702094211 0.278E-02 2.4287705985 0.4087488192 160.8737
663 -154.4705555706 0.271E-02 2.4289594755 0.4090454187 163.3749
671 -154.4706264098 0.268E-02 2.4289498335 0.4091072112 164.8218
687 -154.4706778227 0.264E-02 2.4293032205 0.4090752207 167.5877
721 -154.4706993587 0.254E-02 2.4288636805 0.4091071321 168.9774
737 -154.4708724739 0.250E-02 2.4295333453 0.4091314115 169.9983
740 -154.4709568754 0.249E-02 2.4296215660 0.4092034917 171.3240
759 -154.4707887601 0.245E-02 2.4301902212 0.4089238379 173.3186
770 -154.4706927135 0.243E-02 2.4298905752 0.4088513733 174.3789
784 -154.4703796237 0.00 2.4295348528 0.4084024473 174.6763
========== ================= =========== =============== =============== =================
n_d = 7411
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.054139
.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1542.894399 s ] [ CPU TIME: 106941.454803 s ] <<<<< ..
* Number of generators 1535
.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1542.894689 s ] [ CPU TIME: 106941.476403 s ] <<<<< ..
* Number of selectors 1535
* Number of comb teeth 2
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9599615 1.041708
# Total weight 0.9599615 2.139814
* Correlation ratio 0.7652465884766074E-03
Summary at N_det = 5241
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.69738066 -153.60005605
# Excit. (au) 0.00000000 0.09732461
# Excit. (eV) 0.00000000 2.64833864
# PT2 -0.89000659 0.00000000 -0.87032357 0.00000000
# rPT2 -0.60545319 0.00000000 -0.61795091 0.00000000
#
# E+PT2 -154.58738726 0.00000000 -154.47037962 0.00000000
# E+rPT2 -154.30283386 0.00000000 -154.21800696 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.11700764 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.18394118 0.00000000
# ============ ============================= =============================
N_det = 5241
N_states = 2
N_sop = 2621
* State 1
< S^2 > = 2.539872456436302E-014
E = -153.697380664514
Variance = 2.44047074506841
PT norm = 0.685553895935130
PT2 = -0.890006594790337
rPT2 = -0.605453193684225
E+PT2 = -154.587387259305 +/- 0.000000000000000E+000
E+rPT2 = -154.302833858199 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.935187946247254E-010
E = -153.600056051690
Variance = 2.42953485283336
PT norm = 0.639063727089048
PT2 = -0.870323572027708
rPT2 = -0.617950908639750
E+PT2 = -154.470379623718 +/- 0.000000000000000E+000
E+rPT2 = -154.218006960330 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 9.732461282442273E-002 2.64833864252710
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.117007635587052 3.18394118202089
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 8.482689786887931E-002 2.30825836376180
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 26.928730 GB ] [ VIRT MEM : 33.750969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1542.913039 s ] [ CPU TIME: 106942.772552 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385716366158
Ven = -555.059967060814
Vee = 149.194317948059
Vecp = 0.000000000000000E+000
T = 153.329696811626
State 2
---------
Vnn = 98.8385716366158
Ven = -554.958435392826
Vee = 148.982329608122
Vecp = 0.000000000000000E+000
T = 153.537478096398
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1542.987108 s ] [ CPU TIME: 106947.943044 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1542.990222 s ] [ CPU TIME: 106948.151530 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1542.992941 s ] [ CPU TIME: 106948.334920 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 27.013233 GB ] [ VIRT MEM : 33.834263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1543.008829 s ] [ CPU TIME: 106949.402047 s ] <<<<< ..
* Number of unique alpha determinants 4009
* Number of unique beta determinants 4009
.. >>>>> [ RES MEM : 26.961300 GB ] [ VIRT MEM : 33.778728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1543.529152 s ] [ CPU TIME: 106986.185473 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12658
* Number of threads for diagonalization 72
* Memory(Gb) 0.3520826250314713E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6973844385 0.000002 0.312E+00 -153.6000906023 0.000024 0.242E+00
2 -153.9633718479 0.000273 0.118E-01 -153.8530723032 0.000072 0.108E-01
3 -153.9770337786 0.000040 0.432E-03 -153.8646241822 0.000010 0.526E-03
4 -153.9778020861 0.000003 0.416E-04 -153.8653509540 0.000018 0.798E-04
5 -153.9778797166 0.000000 0.134E-04 -153.8654930416 0.000012 0.296E-04
6 -153.9779060620 0.000000 0.502E-05 -153.8655385276 0.000008 0.157E-04
7 -153.9779179476 0.000000 0.172E-05 -153.8655631688 0.000002 0.327E-05
8 -153.9779217164 0.000000 0.829E-06 -153.8655685856 0.000000 0.108E-05
9 -153.9779237898 0.000000 0.295E-06 -153.8655705047 0.000000 0.322E-06
10 -153.9779244661 0.000000 0.113E-06 -153.8655712170 0.000000 0.154E-06
11 -153.9779246792 0.000000 0.359E-07 -153.8655715215 0.000000 0.450E-07
12 -153.9779247466 0.000000 0.125E-07 -153.8655716185 0.000000 0.170E-07
13 -153.9779247754 0.000000 0.360E-08 -153.8655716533 0.000000 0.601E-08
14 -153.9779247826 0.000000 0.954E-09 -153.8655716649 0.000000 0.194E-08
1 -153.9779247826 0.000000 0.954E-09 -153.8655716649 0.000000 0.194E-08
2 -153.9779247841 0.000000 0.318E-09 -153.8655716679 0.000000 0.644E-09
3 -153.9779247849 0.000000 0.144E-09 -153.8655716694 0.000000 0.308E-09
4 -153.9779247852 0.000000 0.514E-10 -153.8655716701 0.000000 0.119E-09
5 -153.9779247853 0.000000 0.179E-10 -153.8655716704 0.000000 0.480E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 26.979149 GB ] [ VIRT MEM : 33.790974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1552.751139 s ] [ CPU TIME: 107647.488832 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.970810 GB ] [ VIRT MEM : 33.782475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1552.752737 s ] [ CPU TIME: 107647.605594 s ] <<<<< ..
* Energy of state 1 -153.9779247853131
* S^2 of state 1 0.7850377012891560E-11
* Energy of state 2 -153.8655716703609
* S^2 of state 2 0.9676326052081798E-11
* Saved determinants 12658
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9599615 1.041708
# Total weight 0.9599615 2.068519
.. >>>>> [ RES MEM : 26.968498 GB ] [ VIRT MEM : 33.779827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1553.417022 s ] [ CPU TIME: 107673.242378 s ] <<<<< ..
* Number of generators 8891
.. >>>>> [ RES MEM : 26.968498 GB ] [ VIRT MEM : 33.779827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1553.417352 s ] [ CPU TIME: 107673.265881 s ] <<<<< ..
* Number of selectors 8891
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9779247853131
* PT2 Energy denominator -153.8655716703609
.. >>>>> [ RES MEM : 26.975914 GB ] [ VIRT MEM : 33.788097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1553.435531 s ] [ CPU TIME: 107674.534770 s ] <<<<< ..
* Number of generators 2681
.. >>>>> [ RES MEM : 26.975914 GB ] [ VIRT MEM : 33.788097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1553.435818 s ] [ CPU TIME: 107674.555768 s ] <<<<< ..
* Number of selectors 2681
* Number of comb teeth 66
* pt2_n_tasks_max 1
* Number of tasks 2681
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3865416603907943
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4160803382 0.302E-03 1.7770979739 0.1238262320 888.0725
1147 -154.4164351201 0.00 1.7791499998 0.1238871336 888.1024
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.051609 GB ] [ VIRT MEM : 33.779194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2441.590657 s ] [ CPU TIME: 171378.880992 s ] <<<<< ..
* Number of generators 6214
.. >>>>> [ RES MEM : 27.051609 GB ] [ VIRT MEM : 33.779194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2441.590954 s ] [ CPU TIME: 171378.902861 s ] <<<<< ..
* Number of selectors 6214
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 6214
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3867167002707720
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3039061495 0.837E-03 1.7653634406 0.1257838124 254.9443
18 -154.3032581150 0.203E-03 1.7620014492 0.1256444772 277.2882
========== ================= =========== =============== =============== =================
n_d = 17901
Using pt2-matching weight in selection
# PT2 weight 0.9599615 1.041708
# Total weight 0.9599615 2.068519
.. >>>>> [ RES MEM : 27.273270 GB ] [ VIRT MEM : 34.001308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2718.940606 s ] [ CPU TIME: 191262.306260 s ] <<<<< ..
* Number of generators 8891
.. >>>>> [ RES MEM : 27.273270 GB ] [ VIRT MEM : 34.001308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2718.940905 s ] [ CPU TIME: 191262.328473 s ] <<<<< ..
* Number of selectors 8891
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9667453 1.034399
# Total weight 0.9667453 2.054004
* Correlation ratio 0.4186767973309745
Summary at N_det = 12658
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.97792479 -153.86557167
# Excit. (au) 0.00000000 0.11235311
# Excit. (eV) 0.00000000 3.05728517
# PT2 -0.43851033 0.00000000 -0.43765141 0.00019516
# rPT2 -0.39017293 0.00000000 -0.38880156 0.00017338
#
# E+PT2 -154.41643512 0.00000000 -154.30322308 0.00019516
# E+rPT2 -154.36809771 0.00000000 -154.25437323 0.00017338
# Excit. (au) 0.00000000 0.00000000 0.11321204 0.00019516
# Excit. (eV) 0.00000000 0.00000000 3.08065762 0.00531064
# ============ ============================= =============================
N_det = 12658
N_states = 2
N_sop = 3696
* State 1
< S^2 > = 7.850377012891560E-012
E = -153.977924785313
Variance = 1.77914999977654
PT norm = 0.351976041273133
PT2 = -0.438510334753355
rPT2 = -0.390172928963879
E+PT2 = -154.416435120066 +/- 0.000000000000000E+000
E+rPT2 = -154.368097714277 +/- 0.000000000000000E+000
* State 2
< S^2 > = 9.676326052081798E-012
E = -153.865571670361
Variance = 1.76172769795788
PT norm = 0.354460325282783
PT2 = -0.437651413696000
rPT2 = -0.388801560518010
E+PT2 = -154.303223084057 +/- 1.951623440163876E-004
E+rPT2 = -154.254373230879 +/- 1.733786788602295E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.112353114952271 3.05728517485271
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113212036009625 3.08065761642795
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.113724483398158 3.09460202557513
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.081457360498
Vee = 149.323784823616
Vecp = 0.000000000000000E+000
T = 153.941176114953
State 2
---------
Vnn = 98.8385716366158
Ven = -555.051706729064
Vee = 148.586669001266
Vecp = 0.000000000000000E+000
T = 153.760894420822
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6055 -154.48638162
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.6180 -154.31607649 0.17030512 4.63424022
=========== =================== =================== ===================
* Number of unique alpha determinants 7054
* Number of unique beta determinants 7054
.. >>>>> [ RES MEM : 27.361919 GB ] [ VIRT MEM : 34.082092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2720.016464 s ] [ CPU TIME: 191331.119161 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 30573
* Number of threads for diagonalization 72
* Memory(Gb) 0.7286299392580986E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9779295395 0.000003 0.418E-01 -153.8655815717 0.000007 0.445E-01
2 -154.0805028015 0.000008 0.308E-02 -153.9703623081 0.000012 0.390E-02
3 -154.0827891010 0.000002 0.269E-03 -153.9728381176 0.000003 0.358E-03
4 -154.0830573278 0.000000 0.909E-05 -153.9731621666 0.000000 0.981E-05
5 -154.0830737120 0.000000 0.981E-06 -153.9731811962 0.000000 0.129E-05
6 -154.0830753668 0.000000 0.301E-06 -153.9731836246 0.000000 0.466E-06
7 -154.0830760207 0.000000 0.850E-07 -153.9731845950 0.000000 0.191E-06
8 -154.0830762453 0.000000 0.277E-07 -153.9731850413 0.000000 0.544E-07
9 -154.0830763052 0.000000 0.969E-08 -153.9731851338 0.000000 0.169E-07
10 -154.0830763304 0.000000 0.236E-08 -153.9731851664 0.000000 0.461E-08
11 -154.0830763364 0.000000 0.105E-08 -153.9731851752 0.000000 0.185E-08
12 -154.0830763386 0.000000 0.294E-09 -153.9731851791 0.000000 0.526E-09
13 -154.0830763393 0.000000 0.106E-09 -153.9731851802 0.000000 0.184E-09
14 -154.0830763395 0.000000 0.306E-10 -153.9731851806 0.000000 0.518E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.419662 GB ] [ VIRT MEM : 34.116482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2734.127797 s ] [ CPU TIME: 192235.891436 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.399277 GB ] [ VIRT MEM : 34.095966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2734.130758 s ] [ CPU TIME: 192236.098877 s ] <<<<< ..
* Energy of state 1 -154.0830763395293
* S^2 of state 1 0.2807357124168896E-11
* Energy of state 2 -153.9731851806240
* S^2 of state 2 0.5869377762387180E-11
* Saved determinants 30573
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9667453 1.034399
# Total weight 0.9667453 2.056814
.. >>>>> [ RES MEM : 27.391159 GB ] [ VIRT MEM : 34.084576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2736.207746 s ] [ CPU TIME: 192300.910441 s ] <<<<< ..
* Number of generators 26580
.. >>>>> [ RES MEM : 27.391159 GB ] [ VIRT MEM : 34.084576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2736.208112 s ] [ CPU TIME: 192300.936048 s ] <<<<< ..
* Number of selectors 26580
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0830763395293
* PT2 Energy denominator -153.9731851806240
.. >>>>> [ RES MEM : 27.409798 GB ] [ VIRT MEM : 34.103027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2736.249580 s ] [ CPU TIME: 192303.873121 s ] <<<<< ..
* Number of generators 7133
.. >>>>> [ RES MEM : 27.409798 GB ] [ VIRT MEM : 34.103027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2736.250110 s ] [ CPU TIME: 192303.910974 s ] <<<<< ..
* Number of selectors 7133
* Number of comb teeth 95
* pt2_n_tasks_max 1
* Number of tasks 7133
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8179236833378672
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4005451320 0.312E-03 1.4691480738 0.0763940619 1339.5267
2150 -154.4011400922 0.773E-06 1.4721112267 0.0765111541 1341.7862
2173 -154.4011401434 0.781E-06 1.4721112454 0.0765111717 1343.6073
2183 -154.4011400962 0.779E-06 1.4721109915 0.0765111632 1344.8674
2217 -154.4011391392 0.00 1.4721000596 0.0765110793 1344.8687
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.798347 GB ] [ VIRT MEM : 34.309967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4081.315626 s ] [ CPU TIME: 288697.906832 s ] <<<<< ..
* Number of generators 19487
.. >>>>> [ RES MEM : 27.798347 GB ] [ VIRT MEM : 34.309967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4081.315958 s ] [ CPU TIME: 288697.931469 s ] <<<<< ..
* Number of selectors 19487
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 19864
* Number of fragmented tasks 377
* Number of threads for PT2 72
* Memory (Gb) 0.8185729551687837
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2869498911 0.164E-03 1.4482069963 0.0756947500 304.0862
8 -154.2874612141 0.311E-03 1.4512307080 0.0757610797 308.9629
9 -154.2874694992 0.290E-03 1.4513488286 0.0757650903 355.2281
========== ================= =========== =============== =============== =================
n_d = 43236
Using pt2-matching weight in selection
# PT2 weight 0.9667453 1.034399
# Total weight 0.9667453 2.056814
.. >>>>> [ RES MEM : 27.896393 GB ] [ VIRT MEM : 34.406052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4436.676546 s ] [ CPU TIME: 314196.677065 s ] <<<<< ..
* Number of generators 26580
.. >>>>> [ RES MEM : 27.896393 GB ] [ VIRT MEM : 34.406052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4436.676894 s ] [ CPU TIME: 314196.702744 s ] <<<<< ..
* Number of selectors 26580
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 0.9881327 1.012010
# Total weight 0.9881327 2.012296
* Correlation ratio 0.5665347020465401
Summary at N_det = 30573
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.08307634 -153.97318518
# Excit. (au) 0.00000000 0.10989116
# Excit. (eV) 0.00000000 2.99029191
# PT2 -0.31806280 0.00000000 -0.31439161 0.00027883
# rPT2 -0.29545706 0.00000000 -0.29224208 0.00025918
#
# E+PT2 -154.40113914 0.00000000 -154.28757679 0.00027883
# E+rPT2 -154.37853340 0.00000000 -154.26542726 0.00025918
# Excit. (au) 0.00000000 0.00000000 0.11356235 0.00027883
# Excit. (eV) 0.00000000 0.00000000 3.09019003 0.00758722
# ============ ============================= =============================
N_det = 30573
N_states = 2
N_sop = 5786
* State 1
< S^2 > = 2.807357124168896E-012
E = -154.083076339529
Variance = 1.47210005961113
PT norm = 0.276606361590706
PT2 = -0.318062799701023
rPT2 = -0.295457061079188
E+PT2 = -154.401139139230 +/- 0.000000000000000E+000
E+rPT2 = -154.378533400609 +/- 0.000000000000000E+000
* State 2
< S^2 > = 5.869377762387180E-012
E = -153.973185180624
Variance = 1.45185928418302
PT norm = 0.275303009903892
PT2 = -0.314391612869694
rPT2 = -0.292242075355022
E+PT2 = -154.287576793494 +/- 2.788250416456701E-004
E+rPT2 = -154.265427255979 +/- 2.591812424247271E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.109891158905327 2.99029191234587
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113562345736656 3.09019003335749
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.113106144629484 3.07777616408203
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.159974665194
Vee = 149.200744733870
Vecp = 0.000000000000000E+000
T = 154.037581955179
State 2
---------
Vnn = 98.8385716366158
Ven = -555.172300825819
Vee = 148.497201460720
Vecp = 0.000000000000000E+000
T = 153.863342547859
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3902 -154.41108652
-0.6055 -154.45926349
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3888 -154.29888281 0.11220371 3.05321969
-0.6180 -154.31000360 0.14925989 4.06157005
=========== =================== =================== ===================
* Number of unique alpha determinants 13441
* Number of unique beta determinants 13441
.. >>>>> [ RES MEM : 27.972382 GB ] [ VIRT MEM : 34.467388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4439.675782 s ] [ CPU TIME: 314338.417055 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 73826
* Number of threads for diagonalization 72
* Memory(Gb) 0.1593722179532051
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0830769678 0.000000 0.245E-01 -153.9731861825 0.000001 0.239E-01
2 -154.1604248069 0.000003 0.165E-02 -154.0476914535 0.000003 0.145E-02
3 -154.1619937482 0.000001 0.219E-03 -154.0491057574 0.000001 0.257E-03
4 -154.1622283439 0.000000 0.751E-05 -154.0493227207 0.000000 0.593E-05
5 -154.1622431755 0.000000 0.765E-06 -154.0493361041 0.000000 0.542E-06
6 -154.1622445949 0.000000 0.210E-06 -154.0493373205 0.000000 0.107E-06
7 -154.1622450624 0.000000 0.562E-07 -154.0493375682 0.000000 0.424E-07
8 -154.1622452290 0.000000 0.157E-07 -154.0493376622 0.000000 0.129E-07
9 -154.1622452680 0.000000 0.527E-08 -154.0493376951 0.000000 0.432E-08
10 -154.1622452802 0.000000 0.129E-08 -154.0493377045 0.000000 0.147E-08
11 -154.1622452835 0.000000 0.477E-09 -154.0493377082 0.000000 0.405E-09
12 -154.1622452845 0.000000 0.159E-09 -154.0493377092 0.000000 0.140E-09
13 -154.1622452849 0.000000 0.432E-10 -154.0493377095 0.000000 0.429E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.069550 GB ] [ VIRT MEM : 34.568302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4471.520291 s ] [ CPU TIME: 315787.553951 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.023533 GB ] [ VIRT MEM : 34.518490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4471.526783 s ] [ CPU TIME: 315788.008016 s ] <<<<< ..
* Energy of state 1 -154.1622452849326
* S^2 of state 1 0.4559377766564157E-11
* Energy of state 2 -154.0493377094727
* S^2 of state 2 0.3996286004850198E-11
* Saved determinants 73826
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9881327 1.012010
# Total weight 0.9881327 2.016026
.. >>>>> [ RES MEM : 27.991371 GB ] [ VIRT MEM : 34.483074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4474.019595 s ] [ CPU TIME: 315859.508196 s ] <<<<< ..
* Number of generators 69366
.. >>>>> [ RES MEM : 27.991371 GB ] [ VIRT MEM : 34.483074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4474.020041 s ] [ CPU TIME: 315859.541044 s ] <<<<< ..
* Number of selectors 69366
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -154.1622452849326
* PT2 Energy denominator -154.0493377094727
.. >>>>> [ RES MEM : 28.027523 GB ] [ VIRT MEM : 34.517593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4474.095976 s ] [ CPU TIME: 315864.992483 s ] <<<<< ..
* Number of generators 18092
.. >>>>> [ RES MEM : 28.027523 GB ] [ VIRT MEM : 34.517593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4474.096288 s ] [ CPU TIME: 315865.015594 s ] <<<<< ..
* Number of selectors 18092
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 18413
* Number of fragmented tasks 321
* Number of threads for PT2 72
* Memory (Gb) 1.859476316124201
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3952124750 0.412E-03 1.1975621911 0.0496449655 1037.4637
69 -154.3951259176 0.928E-04 1.1965386570 0.0496487959 1047.7187
71 -154.3951004041 0.869E-04 1.1962726096 0.0496481102 1053.7620
72 -154.3951069192 0.859E-04 1.1963080597 0.0496494661 1056.0561
73 -154.3951181539 0.841E-04 1.1963669007 0.0496517433 1058.4949
74 -154.3951267049 0.834E-04 1.1964252268 0.0496530047 1087.8301
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 29.988956 GB ] [ VIRT MEM : 36.037956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5562.263373 s ] [ CPU TIME: 393919.261120 s ] <<<<< ..
* Number of generators 51410
.. >>>>> [ RES MEM : 29.988956 GB ] [ VIRT MEM : 36.037956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5562.263800 s ] [ CPU TIME: 393919.292132 s ] <<<<< ..
* Number of selectors 51410
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 58695
* Number of fragmented tasks 5493
* Number of threads for PT2 72
* Memory (Gb) 1.861277009174228
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2817249160 0.648E-03 1.1879996173 0.0497806093 293.6736
4 -154.2823354981 0.782E-03 1.1911080033 0.0498895593 342.8287
5 -154.2816797356 0.946E-03 1.1868776862 0.0497952594 389.3027
6 -154.2815949990 0.721E-03 1.1876994779 0.0497301129 449.2846
8 -154.2813009620 0.569E-03 1.1859834185 0.0496709033 463.7807
9 -154.2813813722 0.479E-03 1.1869052815 0.0496678508 505.7176
10 -154.2813090903 0.433E-03 1.1866189551 0.0496507515 530.0726
12 -154.2813839067 0.365E-03 1.1860107675 0.0496961928 594.4332
13 -154.2814287141 0.351E-03 1.1860989437 0.0497081210 604.4564
========== ================= =========== =============== =============== =================
n_d = 104405
Using pt2-matching weight in selection
# PT2 weight 0.9881327 1.012010
# Total weight 0.9881327 2.016026
.. >>>>> [ RES MEM : 29.410034 GB ] [ VIRT MEM : 35.466362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6167.320875 s ] [ CPU TIME: 437328.674034 s ] <<<<< ..
* Number of generators 69366
.. >>>>> [ RES MEM : 29.410034 GB ] [ VIRT MEM : 35.466362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6167.321313 s ] [ CPU TIME: 437328.706486 s ] <<<<< ..
* Number of selectors 69366
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 1.036478 0.9648058
# Total weight 1.036478 1.921990
* Correlation ratio 0.6771430951290237
Summary at N_det = 73826
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16224528 -154.04933771
# Excit. (au) 0.00000000 0.11290758
# Excit. (eV) 0.00000000 3.07237282
# PT2 -0.23288142 0.00008340 -0.23209100 0.00035094
# rPT2 -0.22186515 0.00007946 -0.22110051 0.00033433
#
# E+PT2 -154.39512670 0.00008340 -154.28142871 0.00035094
# E+rPT2 -154.38411043 0.00007946 -154.27043822 0.00033433
# Excit. (au) 0.00000000 0.00011795 0.11369799 0.00036072
# Excit. (eV) 0.00000000 0.00320952 3.09388113 0.00981564
# ============ ============================= =============================
N_det = 73826
N_states = 2
N_sop = 10841
* State 1
< S^2 > = 4.559377766564157E-012
E = -154.162245284933
Variance = 1.19642522676851
PT norm = 0.222829541795959
PT2 = -0.232881419938778
rPT2 = -0.221865148669778
E+PT2 = -154.395126704871 +/- 8.340152644067284E-005
E+rPT2 = -154.384110433602 +/- 7.945628323595221E-005
* State 2
< S^2 > = 3.996286004850198E-012
E = -154.049337709473
Variance = 1.18609894374510
PT norm = 0.222953181281179
PT2 = -0.232091004587624
rPT2 = -0.221100513499818
E+PT2 = -154.281428714060 +/- 3.509437533879792E-004
E+rPT2 = -154.270438222973 +/- 3.343250817561980E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.112907575459928 3.07237281964853
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113697990811083 3.09388112528016
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.113672210629886 3.09317961054414
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.171047636764
Vee = 149.091402998127
Vecp = 0.000000000000000E+000
T = 154.078827717089
State 2
---------
Vnn = 98.8385716366158
Ven = -555.201443608102
Vee = 148.394381948476
Vecp = 0.000000000000000E+000
T = 153.919152313538
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2955 -154.40092409
-0.3902 -154.40590649
-0.6055 -154.44124382
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2922 -154.28601178 0.11491231 3.12692441
-0.3888 -154.29254439 0.11336210 3.08474117
-0.6180 -154.30367579 0.13756804 3.74341845
=========== =================== =================== ===================
* Number of unique beta determinants 28329
* Number of unique alpha determinants 28329
.. >>>>> [ RES MEM : 29.514896 GB ] [ VIRT MEM : 35.596729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6172.714387 s ] [ CPU TIME: 437705.131668 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 178250
* Number of threads for diagonalization 72
* Memory(Gb) 0.3658007755875587
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1622462003 0.000000 0.138E-01 -154.0493379457 0.000000 0.137E-01
2 -154.2152091901 0.000001 0.632E-03 -154.1012581519 0.000001 0.635E-03
3 -154.2163298115 0.000000 0.145E-03 -154.1023525720 0.000000 0.169E-03
4 -154.2164571434 0.000000 0.688E-05 -154.1024804544 0.000000 0.750E-05
5 -154.2164708128 0.000000 0.552E-06 -154.1024955663 0.000000 0.566E-06
6 -154.2164720256 0.000000 0.104E-06 -154.1024969347 0.000000 0.733E-07
7 -154.2164722389 0.000000 0.295E-07 -154.1024971089 0.000000 0.191E-07
8 -154.2164723169 0.000000 0.723E-08 -154.1024971487 0.000000 0.651E-08
9 -154.2164723382 0.000000 0.210E-08 -154.1024971662 0.000000 0.197E-08
10 -154.2164723431 0.000000 0.616E-09 -154.1024971710 0.000000 0.759E-09
11 -154.2164723445 0.000000 0.132E-09 -154.1024971728 0.000000 0.201E-09
12 -154.2164723448 0.000000 0.428E-10 -154.1024971733 0.000000 0.598E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 29.835838 GB ] [ VIRT MEM : 35.931316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6233.051760 s ] [ CPU TIME: 441882.614581 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.732471 GB ] [ VIRT MEM : 35.811192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6233.074216 s ] [ CPU TIME: 441884.228117 s ] <<<<< ..
* Energy of state 1 -154.2164723447940
* S^2 of state 1 0.1233772013669869E-11
* Energy of state 2 -154.1024971733397
* S^2 of state 2 0.4620088644020485E-11
* Saved determinants 178250
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.036478 0.9648058
# Total weight 1.036478 1.922659
.. >>>>> [ RES MEM : 29.654488 GB ] [ VIRT MEM : 35.731579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6238.354600 s ] [ CPU TIME: 441992.646009 s ] <<<<< ..
* Number of generators 172295
.. >>>>> [ RES MEM : 29.654488 GB ] [ VIRT MEM : 35.731579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6238.355314 s ] [ CPU TIME: 441992.697977 s ] <<<<< ..
* Number of selectors 172295
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.2164723447940
* PT2 Energy denominator -154.1024971733397
.. >>>>> [ RES MEM : 29.749897 GB ] [ VIRT MEM : 35.828129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6238.564194 s ] [ CPU TIME: 442007.699343 s ] <<<<< ..
* Number of generators 45309
.. >>>>> [ RES MEM : 29.749897 GB ] [ VIRT MEM : 35.828129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6238.564584 s ] [ CPU TIME: 442007.728694 s ] <<<<< ..
* Number of selectors 45309
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 50937
* Number of fragmented tasks 4560
* Number of threads for PT2 72
* Memory (Gb) 4.374115170650184
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3906782381 0.119E-02 0.9584015640 0.0345247843 812.8664
19 -154.3916027617 0.271E-03 0.9661904346 0.0345969673 814.6014
20 -154.3915101202 0.274E-03 0.9656572852 0.0345818226 861.5838
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 30.715851 GB ] [ VIRT MEM : 36.012650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7105.555793 s ] [ CPU TIME: 504194.145247 s ] <<<<< ..
* Number of generators 127401
.. >>>>> [ RES MEM : 30.715851 GB ] [ VIRT MEM : 36.012650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7105.556393 s ] [ CPU TIME: 504194.188373 s ] <<<<< ..
* Number of selectors 127401
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 148731
* Number of fragmented tasks 8105
* Number of threads for PT2 72
* Memory (Gb) 4.378480617962778
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2795706961 0.605E-03 0.9698401215 0.0352072178 533.5293
4 -154.2800799783 0.692E-03 0.9734436077 0.0352663321 552.0614
5 -154.2790759642 0.120E-02 0.9679774649 0.0350760105 646.6843
7 -154.2792623842 0.847E-03 0.9701708961 0.0350811603 807.6473
8 -154.2793747320 0.744E-03 0.9709757297 0.0350959690 914.7742
9 -154.2790699143 0.752E-03 0.9685478925 0.0350612018 923.2161
13 -154.2791099773 0.567E-03 0.9681332785 0.0350847512 938.7423
14 -154.2789665782 0.544E-03 0.9671771483 0.0350659244 1021.6414
15 -154.2789883872 0.530E-03 0.9674425936 0.0350688581 1163.2457
18 -154.2784168552 0.568E-03 0.9636685656 0.0349794430 1189.1036
20 -154.2783434610 0.514E-03 0.9638076103 0.0349506269 1347.7862
23 -154.2781140644 0.458E-03 0.9624629975 0.0349036384 1367.9826
24 -154.2781170882 0.438E-03 0.9621800835 0.0349125723 1401.8373
26 -154.2781878925 0.399E-03 0.9624222547 0.0349313802 1424.2552
27 -154.2782075394 0.384E-03 0.9625295229 0.0349351881 1553.2516
29 -154.2782521298 0.364E-03 0.9627965903 0.0349438500 1578.6653
31 -154.2782873619 0.354E-03 0.9628356354 0.0349556960 1619.5011
33 -154.2784003247 0.343E-03 0.9635457079 0.0349746259 1639.5602
34 -154.2784819379 0.327E-03 0.9639318584 0.0349911738 1704.2790
36 -154.2784749990 0.304E-03 0.9638229450 0.0349889181 1715.0030
========== ================= =========== =============== =============== =================
n_d = 252083
Using pt2-matching weight in selection
# PT2 weight 1.036478 0.9648058
# Total weight 1.036478 1.922659
.. >>>>> [ RES MEM : 32.723011 GB ] [ VIRT MEM : 37.935081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8821.563402 s ] [ CPU TIME: 627295.203133 s ] <<<<< ..
* Number of generators 172295
.. >>>>> [ RES MEM : 32.723011 GB ] [ VIRT MEM : 37.935081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8821.564097 s ] [ CPU TIME: 627295.252552 s ] <<<<< ..
* Number of selectors 172295
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.019183 0.9811785
# Total weight 1.019183 1.955287
* Correlation ratio 0.7543407742791792
Summary at N_det = 178250
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.21647234 -154.10249717
# Excit. (au) 0.00000000 0.11397517
# Excit. (eV) 0.00000000 3.10142360
# PT2 -0.17505152 0.00023912 -0.17597783 0.00030373
# rPT2 -0.16919882 0.00023113 -0.17002871 0.00029346
#
# E+PT2 -154.39152386 0.00023912 -154.27847500 0.00030373
# E+rPT2 -154.38567116 0.00023113 -154.27252588 0.00029346
# Excit. (au) 0.00000000 0.00033817 0.11304886 0.00038657
# Excit. (eV) 0.00000000 0.00920214 3.07621750 0.01051898
# ============ ============================= =============================
N_det = 178250
N_states = 2
N_sop = 22608
* State 1
< S^2 > = 1.233772013669869E-012
E = -154.216472344794
Variance = 0.965572240171944
PT norm = 0.185985698636126
PT2 = -0.175051518980213
rPT2 = -0.169198816834279
E+PT2 = -154.391523863774 +/- 2.391238719607310E-004
E+rPT2 = -154.385671161628 +/- 2.311289639089661E-004
* State 2
< S^2 > = 4.620088644020485E-012
E = -154.102497173340
Variance = 0.963822944957922
PT norm = 0.187053249239079
PT2 = -0.175977825701351
rPT2 = -0.170028705266482
E+PT2 = -154.278474999041 +/- 3.037309490451807E-004
E+rPT2 = -154.272525878606 +/- 2.934629963161058E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.113975171454285 3.10142359770364
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113048864733147 3.07621749810325
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.113145283022078 3.07884117440682
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.168318356894
Vee = 149.003627710256
Vecp = 0.000000000000000E+000
T = 154.109646665229
State 2
---------
Vnn = 98.8385716366158
Ven = -555.238020306719
Vee = 148.334362187923
Vecp = 0.000000000000000E+000
T = 153.962589308840
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2219 -154.39068524
-0.2955 -154.39598983
-0.3902 -154.40097856
-0.6055 -154.42871818
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2211 -154.27947612 0.11120912 3.02615559
-0.2922 -154.28287246 0.11311738 3.07808182
-0.3888 -154.28820338 0.11277518 3.06877017
-0.6180 -154.29840212 0.13031606 3.54608210
=========== =================== =================== ===================
* Number of unique beta determinants 61757
* Number of unique alpha determinants 61757
.. >>>>> [ RES MEM : 32.929749 GB ] [ VIRT MEM : 38.221989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8841.150413 s ] [ CPU TIME: 628691.402581 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 430335
* Number of threads for diagonalization 72
* Memory(Gb) 0.8526647761464119
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2164724479 0.000000 0.768E-02 -154.1024972482 0.000000 0.756E-02
2 -154.2495053960 0.000001 0.342E-03 -154.1343665128 0.000001 0.300E-03
3 -154.2504193924 0.000000 0.364E-04 -154.1352284268 0.000000 0.300E-04
4 -154.2504899802 0.000000 0.684E-05 -154.1352900370 0.000000 0.508E-05
5 -154.2504998015 0.000000 0.746E-06 -154.1352973938 0.000000 0.734E-06
6 -154.2505011592 0.000000 0.777E-07 -154.1352985709 0.000000 0.101E-06
7 -154.2505013260 0.000000 0.171E-07 -154.1352988000 0.000000 0.247E-07
8 -154.2505013636 0.000000 0.379E-08 -154.1352988557 0.000000 0.991E-08
9 -154.2505013736 0.000000 0.952E-09 -154.1352988812 0.000000 0.229E-08
10 -154.2505013761 0.000000 0.309E-09 -154.1352988882 0.000000 0.776E-09
11 -154.2505013769 0.000000 0.106E-09 -154.1352988898 0.000000 0.236E-09
12 -154.2505013772 0.000000 0.244E-10 -154.1352988904 0.000000 0.730E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 33.481949 GB ] [ VIRT MEM : 38.813702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9069.943696 s ] [ CPU TIME: 644870.240713 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.039463 GB ] [ VIRT MEM : 38.332733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9070.019855 s ] [ CPU TIME: 644875.711311 s ] <<<<< ..
* Energy of state 1 -154.2505013771563
* S^2 of state 1 0.2680990471018280E-11
* Energy of state 2 -154.1352988903726
* S^2 of state 2 0.4231865122998389E-11
* Saved determinants 430335
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.019183 0.9811785
# Total weight 1.019183 1.952295
.. >>>>> [ RES MEM : 32.964363 GB ] [ VIRT MEM : 38.253700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9082.891313 s ] [ CPU TIME: 645082.658769 s ] <<<<< ..
* Number of generators 419994
.. >>>>> [ RES MEM : 32.964363 GB ] [ VIRT MEM : 38.253700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9082.892561 s ] [ CPU TIME: 645082.747684 s ] <<<<< ..
* Number of selectors 419994
* Number of comb teeth 100
* pt2_n_tasks_max 42
* PT2 Energy denominator -154.2505013771563
* PT2 Energy denominator -154.1352988903726
.. >>>>> [ RES MEM : 33.269989 GB ] [ VIRT MEM : 38.563068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9083.422897 s ] [ CPU TIME: 645117.182196 s ] <<<<< ..
* Number of generators 115551
.. >>>>> [ RES MEM : 33.269989 GB ] [ VIRT MEM : 38.563068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9083.423487 s ] [ CPU TIME: 645117.224739 s ] <<<<< ..
* Number of selectors 115551
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 130462
* Number of fragmented tasks 5768
* Number of threads for PT2 72
* Memory (Gb) 10.44479987684637
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3893543738 0.645E-03 0.8000445651 0.0262219287 678.6645
5 -154.3904770078 0.754E-03 0.8064315409 0.0264334455 695.7972
6 -154.3907611503 0.638E-03 0.8066312483 0.0265315994 826.9291
7 -154.3910247211 0.633E-03 0.8075214014 0.0266017521 883.3641
8 -154.3907285871 0.625E-03 0.8053193436 0.0265616931 926.3111
9 -154.3902588326 0.751E-03 0.8026607275 0.0264758816 986.9835
10 -154.3900580289 0.706E-03 0.8014261599 0.0264418924 1020.6503
12 -154.3902995711 0.662E-03 0.8029351152 0.0264814948 1074.5244
13 -154.3902733510 0.604E-03 0.8033634033 0.0264617739 1115.4721
14 -154.3903233063 0.521E-03 0.8038121865 0.0264648586 1149.0017
15 -154.3903387962 0.484E-03 0.8037653952 0.0264708195 1254.8411
17 -154.3900821222 0.485E-03 0.8023132382 0.0264259470 1309.0401
19 -154.3900297502 0.465E-03 0.8020254199 0.0264169616 1396.0462
20 -154.3899351664 0.451E-03 0.8014965196 0.0264005457 1436.4311
22 -154.3901740533 0.447E-03 0.8031496117 0.0264342511 1465.0812
23 -154.3899387186 0.450E-03 0.8014861166 0.0264009424 1485.3371
24 -154.3899113313 0.431E-03 0.8014188793 0.0263947934 1593.0172
27 -154.3899459880 0.397E-03 0.8017254020 0.0263960425 1632.3716
28 -154.3899368659 0.383E-03 0.8017137755 0.0263923108 1739.9476
30 -154.3899729561 0.359E-03 0.8019638509 0.0264025316 1766.2180
31 -154.3899488322 0.347E-03 0.8016790461 0.0264029495 1786.6341
32 -154.3899587600 0.339E-03 0.8015405791 0.0264110448 1845.1181
33 -154.3899445483 0.329E-03 0.8014209714 0.0264078769 1848.0032
34 -154.3901061318 0.323E-03 0.8022995891 0.0264391038 1924.3061
35 -154.3901238229 0.314E-03 0.8026185605 0.0264368972 1978.0811
36 -154.3901211585 0.300E-03 0.8025986431 0.0264362050 1999.2593
37 -154.3901250600 0.292E-03 0.8025947665 0.0264380312 2014.7841
38 -154.3901263823 0.284E-03 0.8026422639 0.0264359056 2032.0448
40 -154.3902237700 0.276E-03 0.8032874646 0.0264522188 2088.1342
41 -154.3902057484 0.270E-03 0.8031302888 0.0264506763 2103.1492
42 -154.3901989468 0.249E-03 0.8028919944 0.0264551944 2159.3263
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 35.773117 GB ] [ VIRT MEM : 41.079868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11300.740454 s ] [ CPU TIME: 804065.861868 s ] <<<<< ..
* Number of generators 305437
.. >>>>> [ RES MEM : 35.773117 GB ] [ VIRT MEM : 41.079868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11300.741479 s ] [ CPU TIME: 804065.934958 s ] <<<<< ..
* Number of selectors 305437
* Number of comb teeth 100
* pt2_n_tasks_max 31
* Number of tasks 359619
* Number of fragmented tasks 10068
* Number of threads for PT2 72
* Memory (Gb) 10.45491656284779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2762270944 0.126E-03 0.8053604083 0.0268065772 1014.8630
4 -154.2761771553 0.973E-04 0.8050182124 0.0268007756 1090.6174
5 -154.2753808637 0.857E-03 0.8013087288 0.0266246135 1103.9141
6 -154.2760587084 0.103E-02 0.8056999361 0.0267333452 1273.1946
7 -154.2760555151 0.865E-03 0.8041553927 0.0267742060 1336.4147
========== ================= =========== =============== =============== =================
n_d = 608585
Using pt2-matching weight in selection
# PT2 weight 1.019183 0.9811785
# Total weight 1.019183 1.952295
.. >>>>> [ RES MEM : 37.800682 GB ] [ VIRT MEM : 42.409775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12639.560976 s ] [ CPU TIME: 900086.384077 s ] <<<<< ..
* Number of generators 419994
.. >>>>> [ RES MEM : 37.800682 GB ] [ VIRT MEM : 42.409775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12639.562219 s ] [ CPU TIME: 900086.473951 s ] <<<<< ..
* Number of selectors 419994
* Number of comb teeth 100
* pt2_n_tasks_max 42
Using pt2-matching weight in selection
# PT2 weight 0.9827856 1.017516
# Total weight 0.9827856 2.024598
* Correlation ratio 0.8026667411970373
Summary at N_det = 430335
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.25050138 -154.13529889
# Excit. (au) 0.00000000 0.11520249
# Excit. (eV) 0.00000000 3.13482056
# PT2 -0.13969757 0.00024938 -0.14075662 0.00086456
# rPT2 -0.13609709 0.00024295 -0.13708625 0.00084202
#
# E+PT2 -154.39019895 0.00024938 -154.27605552 0.00086456
# E+rPT2 -154.38659847 0.00024295 -154.27238514 0.00084202
# Excit. (au) 0.00000000 0.00035267 0.11414343 0.00089981
# Excit. (eV) 0.00000000 0.00959671 3.10600219 0.02448505
# ============ ============================= =============================
N_det = 430335
N_states = 2
N_sop = 48657
* State 1
< S^2 > = 2.680990471018280E-012
E = -154.250501377156
Variance = 0.802891994429093
PT norm = 0.162650528368507
PT2 = -0.139697569676845
rPT2 = -0.136097094585236
E+PT2 = -154.390198946833 +/- 2.493770595054293E-004
E+rPT2 = -154.386598471742 +/- 2.429497759582281E-004
* State 2
< S^2 > = 4.231865122998389E-012
E = -154.135298890373
Variance = 0.804155392686711
PT norm = 0.163628255425218
PT2 = -0.140756624771935
rPT2 = -0.137086249297120
E+PT2 = -154.276055515144 +/- 8.645616131196306E-004
E+rPT2 = -154.272385139670 +/- 8.420172693176750E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.115202486783744 3.13482056193750
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.114143431688653 3.10600219367999
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.114213332071870 3.10790428073308
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.166801680918
Vee = 148.941658010468
Vecp = 0.000000000000000E+000
T = 154.136070656677
State 2
---------
Vnn = 98.8385716366158
Ven = -555.272077312024
Vee = 148.297039127023
Vecp = 0.000000000000000E+000
T = 154.001167658013
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1692 -154.39041109
-0.2219 -154.39056757
-0.2955 -154.39409713
-0.3902 -154.39826049
-0.6055 -154.42076881
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1700 -154.27179947 0.11861162 3.22758780
-0.2211 -154.27613173 0.11443584 3.11395894
-0.2922 -154.27980639 0.11429074 3.11001071
-0.3888 -154.28466242 0.11359807 3.09116227
-0.6180 -154.29406486 0.12670395 3.44779132
=========== =================== =================== ===================
* Number of unique beta determinants 132723
* Number of unique alpha determinants 132723
.. >>>>> [ RES MEM : 38.170677 GB ] [ VIRT MEM : 42.966858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12721.598133 s ] [ CPU TIME: 905761.771921 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1038926
* Number of threads for diagonalization 72
* Memory(Gb) 1.983632162213326
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2505014378 0.000000 0.432E-02 -154.1352989097 0.000000 0.465E-02
2 -154.2696149957 0.000000 0.313E-03 -154.1554686458 0.000001 0.274E-03
3 -154.2702647894 0.000000 0.566E-04 -154.1561297846 0.000000 0.615E-04
4 -154.2703611719 0.000000 0.122E-04 -154.1562106127 0.000000 0.906E-05
5 -154.2703829846 0.000000 0.141E-05 -154.1562261481 0.000000 0.790E-06
6 -154.2703860018 0.000000 0.153E-06 -154.1562281738 0.000000 0.122E-06
7 -154.2703863832 0.000000 0.302E-07 -154.1562285142 0.000000 0.293E-07
8 -154.2703864498 0.000000 0.946E-08 -154.1562285854 0.000000 0.112E-07
9 -154.2703864721 0.000000 0.224E-08 -154.1562286123 0.000000 0.330E-08
10 -154.2703864779 0.000000 0.544E-09 -154.1562286211 0.000000 0.105E-08
11 -154.2703864793 0.000000 0.150E-09 -154.1562286235 0.000000 0.378E-09
12 -154.2703864797 0.000000 0.369E-10 -154.1562286245 0.000000 0.104E-09
13 -154.2703864798 0.000000 0.959E-11 -154.1562286247 0.000000 0.264E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 39.207203 GB ] [ VIRT MEM : 44.049732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13767.973363 s ] [ CPU TIME: 977864.781100 s ] <<<<< ..
.. >>>>> [ RES MEM : 38.092621 GB ] [ VIRT MEM : 42.887611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13768.115779 s ] [ CPU TIME: 977871.402979 s ] <<<<< ..
* Energy of state 1 -154.2703864798256
* S^2 of state 1 0.2284928793822114E-11
* Energy of state 2 -154.1562286247354
* S^2 of state 2 0.6344689455393982E-11
* Saved determinants 1038926
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9827856 1.017516
# Total weight 0.9827856 2.020200
.. >>>>> [ RES MEM : 37.912067 GB ] [ VIRT MEM : 42.707848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13798.017425 s ] [ CPU TIME: 978286.159534 s ] <<<<< ..
* Number of generators 1014490
.. >>>>> [ RES MEM : 37.912067 GB ] [ VIRT MEM : 42.707848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13798.019958 s ] [ CPU TIME: 978286.342053 s ] <<<<< ..
* Number of selectors 1014490
* Number of comb teeth 100
* pt2_n_tasks_max 102
* PT2 Energy denominator -154.2703864798256
* PT2 Energy denominator -154.1562286247354
.. >>>>> [ RES MEM : 38.634056 GB ] [ VIRT MEM : 43.428181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13799.191141 s ] [ CPU TIME: 978342.926924 s ] <<<<< ..
* Number of generators 273214
.. >>>>> [ RES MEM : 38.634056 GB ] [ VIRT MEM : 43.428181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13799.192038 s ] [ CPU TIME: 978342.993218 s ] <<<<< ..
* Number of selectors 273214
* Number of comb teeth 100
* pt2_n_tasks_max 28
* Number of tasks 308288
* Number of fragmented tasks 6572
* Number of threads for PT2 72
* Memory (Gb) 25.10020138986409
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3897523850 0.190E-02 0.7035642793 0.0219883812 950.8259
4 -154.3893971245 0.137E-02 0.7002722183 0.0219644754 1132.0689
5 -154.3895518599 0.106E-02 0.7020951600 0.0219669631 1210.1440
6 -154.3893330451 0.867E-03 0.7007082321 0.0219340346 1265.8511
7 -154.3888878512 0.921E-03 0.6979036575 0.0218560582 1361.0779
8 -154.3889637448 0.797E-03 0.6991982181 0.0218583584 1567.2342
10 -154.3889339558 0.614E-03 0.6984368252 0.0218736453 1671.6168
11 -154.3887842145 0.560E-03 0.6977062151 0.0218424432 1714.9103
12 -154.3890415110 0.655E-03 0.6991785752 0.0218865710 1756.6729
13 -154.3888543896 0.630E-03 0.6982111543 0.0218464837 1893.7126
14 -154.3892412114 0.657E-03 0.7006013407 0.0219126124 1954.4799
15 -154.3893160895 0.616E-03 0.7013653294 0.0219201960 2037.6286
18 -154.3893942070 0.533E-03 0.7021055364 0.0219272393 2137.6759
19 -154.3894257741 0.526E-03 0.7027519173 0.0219181026 2215.0903
20 -154.3893143839 0.511E-03 0.7019811885 0.0219018265 2374.4095
21 -154.3892594185 0.489E-03 0.7014825810 0.0218943042 2437.9409
24 -154.3891834701 0.463E-03 0.7008506161 0.0218819991 2450.4529
25 -154.3892106516 0.447E-03 0.7012436063 0.0218795926 2553.1790
27 -154.3892274335 0.414E-03 0.7014651883 0.0218809282 2739.7709
29 -154.3893012641 0.418E-03 0.7016704858 0.0219023238 2795.1114
30 -154.3893892650 0.413E-03 0.7021868013 0.0219178954 2869.5201
31 -154.3894530054 0.405E-03 0.7022327811 0.0219378966 2929.0194
32 -154.3894928157 0.384E-03 0.7024308117 0.0219459181 2954.4640
33 -154.3895359851 0.375E-03 0.7025247446 0.0219560843 2959.6709
34 -154.3894510159 0.351E-03 0.7019566762 0.0219417290 3069.7410
35 -154.3894846744 0.343E-03 0.7022293839 0.0219445985 3086.1598
36 -154.3894771677 0.334E-03 0.7021998051 0.0219431990 3225.8340
38 -154.3897181509 0.350E-03 0.7035273930 0.0219880230 3382.9329
42 -154.3894897992 0.300E-03 0.7024923493 0.0219402885 3399.9195
43 -154.3896017135 0.318E-03 0.7031660498 0.0219595585 3569.7010
47 -154.3896795718 0.297E-03 0.7033717362 0.0219833822 3585.4229
48 -154.3897419737 0.278E-03 0.7038432015 0.0219916849 3587.4532
49 -154.3897444363 0.279E-03 0.7038428318 0.0219930190 3660.0379
50 -154.3897935350 0.277E-03 0.7039675850 0.0220064842 3700.7061
51 -154.3898329684 0.274E-03 0.7043161763 0.0220099539 3730.5879
52 -154.3898235923 0.269E-03 0.7044890946 0.0220034579 3984.6578
55 -154.3897649660 0.252E-03 0.7041870863 0.0219915538 4031.3867
63 -154.3897194444 0.225E-03 0.7039339014 0.0219813427 4076.4599
64 -154.3897962084 0.235E-03 0.7043990336 0.0219943344 4079.9999
65 -154.3897472490 0.236E-03 0.7041515096 0.0219847241 4107.9194
67 -154.3897684845 0.230E-03 0.7042574133 0.0219887242 4183.5360
69 -154.3897208714 0.226E-03 0.7038412963 0.0219834646 4238.5848
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 38.544674 GB ] [ VIRT MEM : 43.210098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18041.419397 s ] [ CPU TIME: 1279449.831870 s ] <<<<< ..
* Number of generators 743922
.. >>>>> [ RES MEM : 38.544674 GB ] [ VIRT MEM : 43.210098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18041.421385 s ] [ CPU TIME: 1279449.971141 s ] <<<<< ..
* Number of selectors 743922
* Number of comb teeth 100
* pt2_n_tasks_max 75
* Number of tasks 860076
* Number of fragmented tasks 11377
* Number of threads for PT2 72
* Memory (Gb) 25.12527581654489
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2768790278 0.883E-03 0.7104848857 0.0222043997 1897.6770
4 -154.2767737696 0.575E-03 0.7097152324 0.0221839905 2205.7510
7 -154.2763868885 0.666E-03 0.7073927322 0.0221019420 2457.9400
8 -154.2761168955 0.626E-03 0.7052474986 0.0220749832 2730.0598
9 -154.2758046267 0.645E-03 0.7035103921 0.0220181315 2769.0510
12 -154.2758766090 0.506E-03 0.7037192361 0.0220393598 2930.0000
14 -154.2757108905 0.447E-03 0.7036590732 0.0219786133 3474.5360
15 -154.2757220460 0.415E-03 0.7038964375 0.0219755071 3604.9302
19 -154.2754425184 0.370E-03 0.7029149967 0.0219206018 3717.3720
22 -154.2754502190 0.328E-03 0.7028455872 0.0219222523 3729.8521
24 -154.2755639683 0.320E-03 0.7036533566 0.0219401951 4079.0238
27 -154.2757834381 0.336E-03 0.7051941750 0.0219763520 4523.4091
28 -154.2759297699 0.356E-03 0.7063927560 0.0219932560 4839.9200
32 -154.2760516194 0.303E-03 0.7065140165 0.0220298932 5173.6653
39 -154.2758038458 0.291E-03 0.7049890699 0.0219862582 5221.1060
40 -154.2756606697 0.318E-03 0.7039311404 0.0219680386 5343.5685
41 -154.2756585246 0.310E-03 0.7039506324 0.0219663919 5396.2642
42 -154.2756009478 0.304E-03 0.7032565205 0.0219663739 5551.3717
43 -154.2755428282 0.302E-03 0.7028390074 0.0219577486 5900.4811
47 -154.2755629015 0.280E-03 0.7028519171 0.0219621237 6052.8056
51 -154.2755123305 0.257E-03 0.7027678345 0.0219460252 6120.1490
56 -154.2754745138 0.254E-03 0.7024950741 0.0219407757 6792.9773
67 -154.2754024558 0.246E-03 0.7020786917 0.0219284135 6892.8280
71 -154.2754192812 0.247E-03 0.7023460609 0.0219269532 7124.1542
73 -154.2753849913 0.245E-03 0.7020250536 0.0219250058 7260.0950
75 -154.2753407190 0.241E-03 0.7017950854 0.0219161908 7298.7650
77 -154.2753499919 0.238E-03 0.7017455782 0.0219213426 7616.4017
78 -154.2753733972 0.236E-03 0.7017824905 0.0219288004 7619.5151
85 -154.2754954134 0.231E-03 0.7023900031 0.0219545785 7788.1378
87 -154.2755727357 0.232E-03 0.7028494758 0.0219680314 7903.3799
========== ================= =========== =============== =============== =================
n_d = 1469263
Using pt2-matching weight in selection
# PT2 weight 0.9827856 1.017516
# Total weight 0.9827856 2.020200
.. >>>>> [ RES MEM : 43.670082 GB ] [ VIRT MEM : 48.052265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25950.651670 s ] [ CPU TIME: 1844883.787119 s ] <<<<< ..
* Number of generators 1014490
.. >>>>> [ RES MEM : 43.670082 GB ] [ VIRT MEM : 48.052265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25950.654216 s ] [ CPU TIME: 1844883.970582 s ] <<<<< ..
* Number of selectors 1014490
* Number of comb teeth 100
* pt2_n_tasks_max 102
Using pt2-matching weight in selection
# PT2 weight 0.9752708 1.025356
# Total weight 0.9752708 2.035766
* Correlation ratio 0.8307819466181747
Summary at N_det = 1038926
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27038648 -154.15622862
# Excit. (au) 0.00000000 0.11415786
# Excit. (eV) 0.00000000 3.10639467
# PT2 -0.11937618 0.00022927 -0.11942075 0.00023548
# rPT2 -0.11680729 0.00022433 -0.11685234 0.00023041
#
# E+PT2 -154.38976266 0.00022927 -154.27564938 0.00023548
# E+rPT2 -154.38719377 0.00022433 -154.27308096 0.00023041
# Excit. (au) 0.00000000 0.00032423 0.11411328 0.00032865
# Excit. (eV) 0.00000000 0.00882288 3.10518161 0.00894310
# ============ ============================= =============================
N_det = 1038926
N_states = 2
N_sop = 98779
* State 1
< S^2 > = 2.284928793822114E-012
E = -154.270386479826
Variance = 0.704046043264599
PT norm = 0.148298601329688
PT2 = -0.119376175356519
rPT2 = -0.116807293848477
E+PT2 = -154.389762655182 +/- 2.292684528425512E-004
E+rPT2 = -154.387193773674 +/- 2.243347758577952E-004
* State 2
< S^2 > = 6.344689455393982E-012
E = -154.156228624735
Variance = 0.703355347009499
PT norm = 0.148256613882410
PT2 = -0.119420754458254
rPT2 = -0.116852337330699
E+PT2 = -154.275649379194 +/- 2.354755170320257E-004
E+rPT2 = -154.273080962066 +/- 2.304110761497963E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.114157855090127 3.10639467457841
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.114113275988392 3.10518161495918
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.114112811607896 3.10516897851731
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.159566332827
Vee = 148.896937067911
Vecp = 0.000000000000000E+000
T = 154.153671148474
State 2
---------
Vnn = 98.8385716366158
Ven = -555.276146834260
Vee = 148.258815761417
Vecp = 0.000000000000000E+000
T = 154.022530811491
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1361 -154.39079856
-0.1692 -154.39056088
-0.2219 -154.39059686
-0.2955 -154.39324350
-0.3902 -154.39674933
-0.6055 -154.41570848
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1371 -154.27709939 0.11369917 3.09391327
-0.1700 -154.27393783 0.11662305 3.17347597
-0.2211 -154.27590067 0.11469619 3.12104340
-0.2922 -154.27872705 0.11451644 3.11615238
-0.3888 -154.28283967 0.11390966 3.09964095
-0.6180 -154.29122769 0.12448079 3.38729628
=========== =================== =================== ===================
* Number of unique beta determinants 268979
* Number of unique alpha determinants 268979
.. >>>>> [ RES MEM : 44.244015 GB ] [ VIRT MEM : 49.183773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26258.760429 s ] [ CPU TIME: 1865831.163339 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2508202
* Number of threads for diagonalization 72
* Memory(Gb) 4.553992524743080
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2703864884 0.000000 0.306E-02 -154.1562286275 0.000000 0.338E-02
2 -154.2837569344 0.000000 0.311E-03 -154.1708671324 0.000000 0.311E-03
3 -154.2842206876 0.000000 0.704E-04 -154.1713529398 0.000000 0.763E-04
4 -154.2843309508 0.000000 0.126E-04 -154.1714491890 0.000000 0.639E-05
5 -154.2843650057 0.000000 0.223E-05 -154.1714666758 0.000000 0.689E-06
6 -154.2843713979 0.000000 0.468E-06 -154.1714689892 0.000000 0.147E-06
7 -154.2843725270 0.000000 0.922E-07 -154.1714694400 0.000000 0.407E-07
8 -154.2843727490 0.000000 0.264E-07 -154.1714695521 0.000000 0.142E-07
9 -154.2843728109 0.000000 0.667E-08 -154.1714695912 0.000000 0.465E-08
10 -154.2843728260 0.000000 0.121E-08 -154.1714696043 0.000000 0.158E-08
11 -154.2843728293 0.000000 0.264E-09 -154.1714696083 0.000000 0.492E-09
12 -154.2843728301 0.000000 0.775E-10 -154.1714696095 0.000000 0.163E-09
13 -154.2843728302 -0.000000 0.200E-10 -154.1714696100 0.000000 0.486E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 46.976707 GB ] [ VIRT MEM : 52.025352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30242.549196 s ] [ CPU TIME: 2136565.554125 s ] <<<<< ..
.. >>>>> [ RES MEM : 44.285904 GB ] [ VIRT MEM : 49.221142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30242.907658 s ] [ CPU TIME: 2136572.364587 s ] <<<<< ..
* Energy of state 1 -154.2843728302495
* S^2 of state 1 -0.5651011181944949E-13
* Energy of state 2 -154.1714696099581
* S^2 of state 2 0.4698739746831225E-12
* Saved determinants 2508202
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9752708 1.025356
# Total weight 0.9752708 2.030162
.. >>>>> [ RES MEM : 43.840244 GB ] [ VIRT MEM : 48.772289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30309.750403 s ] [ CPU TIME: 2137447.306031 s ] <<<<< ..
* Number of generators 2449301
.. >>>>> [ RES MEM : 43.840244 GB ] [ VIRT MEM : 48.772289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30309.756044 s ] [ CPU TIME: 2137447.700514 s ] <<<<< ..
* Number of selectors 2449301
* Number of comb teeth 100
* pt2_n_tasks_max 245
* PT2 Energy denominator -154.2843728302495
* PT2 Energy denominator -154.1714696099581
.. >>>>> [ RES MEM : 45.671883 GB ] [ VIRT MEM : 50.610718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30312.968700 s ] [ CPU TIME: 2137570.374064 s ] <<<<< ..
* Number of generators 632938
.. >>>>> [ RES MEM : 45.671883 GB ] [ VIRT MEM : 50.610718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30312.970212 s ] [ CPU TIME: 2137570.375557 s ] <<<<< ..
* Number of selectors 632938
* Number of comb teeth 100
* pt2_n_tasks_max 64
* Number of tasks 704919
* Number of fragmented tasks 7195
* Number of threads for PT2 72
* Memory (Gb) 60.48051267586649
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3888751837 0.162E-02 0.6302979787 0.0188190546 1804.2222
4 -154.3885161352 0.130E-02 0.6276673558 0.0187472458 1806.7661
5 -154.3893998487 0.130E-02 0.6337321843 0.0188828126 1928.4872
6 -154.3892041427 0.108E-02 0.6340194670 0.0188048311 2553.6304
8 -154.3900034431 0.950E-03 0.6402597065 0.0189020892 2556.4144
9 -154.3901214405 0.838E-03 0.6408330583 0.0189221345 2992.1882
12 -154.3903615160 0.580E-03 0.6430801464 0.0189392225 3015.2752
14 -154.3902840095 0.512E-03 0.6412575007 0.0189627042 3360.0122
15 -154.3904623852 0.509E-03 0.6429532646 0.0189781630 3509.7492
18 -154.3901218595 0.486E-03 0.6407735109 0.0189247386 3517.5371
19 -154.3900501935 0.465E-03 0.6401743270 0.0189143184 3575.8592
20 -154.3901742213 0.480E-03 0.6410344480 0.0189294728 3645.6022
21 -154.3903379536 0.486E-03 0.6417612637 0.0189643858 3939.9712
24 -154.3901802166 0.428E-03 0.6412825414 0.0189264606 4195.5042
27 -154.3902739712 0.433E-03 0.6413509883 0.0189552323 4478.8664
29 -154.3901577786 0.416E-03 0.6405089671 0.0189376790 4499.6618
30 -154.3902621080 0.413E-03 0.6412608006 0.0189523168 4842.0205
34 -154.3904003442 0.414E-03 0.6413086503 0.0190002452 5128.9083
37 -154.3904995408 0.394E-03 0.6423180892 0.0190058236 5234.5861
39 -154.3905228320 0.360E-03 0.6421921940 0.0190174345 5307.5733
41 -154.3905545830 0.334E-03 0.6423179044 0.0190243073 5648.9022
44 -154.3905823241 0.319E-03 0.6427272775 0.0190208239 5786.1872
46 -154.3906395308 0.311E-03 0.6431149847 0.0190335215 6164.3413
51 -154.3906715644 0.291E-03 0.6433389621 0.0190362669 6168.3413
54 -154.3906042221 0.279E-03 0.6429586938 0.0190231513 6206.4973
55 -154.3905694242 0.280E-03 0.6427622466 0.0190162475 6242.1942
56 -154.3906305795 0.282E-03 0.6431439825 0.0190273450 6426.4669
60 -154.3906158213 0.264E-03 0.6431647268 0.0190227668 6553.3052
64 -154.3905638814 0.250E-03 0.6429519034 0.0190103296 6592.7287
67 -154.3905742867 0.242E-03 0.6429172070 0.0190141386 6611.0083
68 -154.3906219320 0.244E-03 0.6432368656 0.0190208625 6823.4782
73 -154.3907490774 0.237E-03 0.6440411105 0.0190389140 6929.9913
74 -154.3907980418 0.243E-03 0.6443070258 0.0190469203 6987.6594
75 -154.3908046619 0.240E-03 0.6443565291 0.0190477404 7113.1702
80 -154.3907284597 0.225E-03 0.6438849758 0.0190348979 7244.5282
82 -154.3907622826 0.221E-03 0.6441717302 0.0190384688 7291.2942
83 -154.3907381965 0.220E-03 0.6439645663 0.0190364811 7314.3003
84 -154.3907283512 0.217E-03 0.6438995682 0.0190346636 7319.0612
85 -154.3907512197 0.215E-03 0.6441357458 0.0190356086 7436.8041
86 -154.3907521223 0.212E-03 0.6440976191 0.0190374069 7473.9795
87 -154.3907610748 0.210E-03 0.6441093852 0.0190400333 7509.0506
89 -154.3907868707 0.210E-03 0.6442494114 0.0190448049 7538.3958
90 -154.3908142802 0.210E-03 0.6445197211 0.0190473589 7559.2970
91 -154.3907732054 0.211E-03 0.6442766925 0.0190403728 7578.4791
92 -154.3907536619 0.210E-03 0.6440598026 0.0190403366 7958.3751
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 49.043659 GB ] [ VIRT MEM : 54.001217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38280.391715 s ] [ CPU TIME: 2706986.490709 s ] <<<<< ..
* Number of generators 1823040
.. >>>>> [ RES MEM : 49.043659 GB ] [ VIRT MEM : 54.001217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38280.395860 s ] [ CPU TIME: 2706986.494789 s ] <<<<< ..
* Number of selectors 1823040
* Number of comb teeth 100
* pt2_n_tasks_max 183
* Number of tasks 2060814
* Number of fragmented tasks 12207
* Number of threads for PT2 72
* Memory (Gb) 60.54391541630029
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2753705778 0.624E-03 0.6273394831 0.0185604958 3172.4882
4 -154.2747197887 0.801E-03 0.6226008541 0.0184596869 3175.3692
5 -154.2753513866 0.902E-03 0.6261500167 0.0185806455 4138.0320
7 -154.2755206548 0.622E-03 0.6278581351 0.0185995141 4556.5942
8 -154.2755526378 0.536E-03 0.6280800631 0.0185982407 4776.7531
12 -154.2756549460 0.442E-03 0.6296592157 0.0185968203 5146.5442
14 -154.2757789966 0.398E-03 0.6311757027 0.0186029429 6038.1349
18 -154.2758259432 0.356E-03 0.6324939509 0.0185897006 6526.0875
20 -154.2757682683 0.355E-03 0.6320019467 0.0185853631 6696.9251
25 -154.2756510125 0.360E-03 0.6313392739 0.0185625279 6705.7473
26 -154.2756640599 0.346E-03 0.6314246823 0.0185659691 7254.4291
27 -154.2756549206 0.333E-03 0.6313619522 0.0185681793 8457.5771
30 -154.2757021115 0.292E-03 0.6313622138 0.0185852936 8632.1041
35 -154.2757641841 0.248E-03 0.6321735367 0.0185839320 8984.2731
37 -154.2756421284 0.251E-03 0.6314351531 0.0185635769 9197.7364
41 -154.2758445006 0.304E-03 0.6326302517 0.0186027537 9789.0403
46 -154.2757673614 0.277E-03 0.6321611707 0.0185919470 9912.1651
47 -154.2757924590 0.273E-03 0.6326239076 0.0185885432 10592.7812
48 -154.2758226583 0.270E-03 0.6328151713 0.0185929910 10656.3463
56 -154.2758654109 0.267E-03 0.6329887852 0.0185989974 10969.3408
58 -154.2757851194 0.265E-03 0.6324564390 0.0185866343 10983.5011
61 -154.2758427329 0.266E-03 0.6327489420 0.0186000459 11269.5701
62 -154.2758807319 0.264E-03 0.6329123222 0.0186072488 11533.7143
63 -154.2758720730 0.260E-03 0.6328583372 0.0186049403 11982.9112
70 -154.2759154711 0.254E-03 0.6331218933 0.0186140500 11992.8965
77 -154.2758088178 0.251E-03 0.6325495518 0.0185953121 12123.6052
78 -154.2758028557 0.248E-03 0.6325111153 0.0185944738 12195.5524
79 -154.2758020777 0.245E-03 0.6324858434 0.0185947553 12559.3544
81 -154.2757656723 0.239E-03 0.6322426500 0.0185885318 12646.5845
82 -154.2757435423 0.237E-03 0.6320467494 0.0185860195 12898.8374
84 -154.2757270183 0.234E-03 0.6319586366 0.0185831072 13017.7872
85 -154.2757456044 0.232E-03 0.6321238209 0.0185852530 13170.2905
87 -154.2757821966 0.229E-03 0.6323634828 0.0185914107 13184.1248
88 -154.2757696062 0.224E-03 0.6322161337 0.0185913756 13216.4253
89 -154.2757602995 0.222E-03 0.6322310506 0.0185884924 13498.8301
93 -154.2756302602 0.218E-03 0.6313799410 0.0185672176 14076.4499
105 -154.2756285305 0.206E-03 0.6315814999 0.0185638334 14856.3342
106 -154.2756516362 0.205E-03 0.6317576662 0.0185667548 14863.3087
120 -154.2757305849 0.185E-03 0.6320723051 0.0185838802 14883.4525
121 -154.2757357377 0.183E-03 0.6320760132 0.0185853955 14915.6651
122 -154.2757540359 0.183E-03 0.6321705630 0.0185887638 15120.6855
========== ================= =========== =============== =============== =================
n_d = 3547133
Using pt2-matching weight in selection
# PT2 weight 0.9752708 1.025356
# Total weight 0.9752708 2.030162
.. >>>>> [ RES MEM : 46.546879 GB ] [ VIRT MEM : 50.805450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53643.144901 s ] [ CPU TIME: 3807529.504963 s ] <<<<< ..
* Number of generators 2449301
.. >>>>> [ RES MEM : 46.546879 GB ] [ VIRT MEM : 50.805450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53643.150532 s ] [ CPU TIME: 3807529.904327 s ] <<<<< ..
* Number of selectors 2449301
* Number of comb teeth 100
* pt2_n_tasks_max 245
Using pt2-matching weight in selection
# PT2 weight 1.023947 0.9766132
# Total weight 1.023947 1.933653
* Correlation ratio 0.8491099184563170
Summary at N_det = 2508202
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.28437283 -154.17146961
# Excit. (au) 0.00000000 0.11290322
# Excit. (eV) 0.00000000 3.07225431
# PT2 -0.10638083 0.00020975 -0.10428443 0.00018257
# rPT2 -0.10439315 0.00020583 -0.10238128 0.00017924
#
# E+PT2 -154.39075366 0.00020975 -154.27575404 0.00018257
# E+rPT2 -154.38876598 0.00020583 -154.27385089 0.00017924
# Excit. (au) 0.00000000 0.00029663 0.11499963 0.00027808
# Excit. (eV) 0.00000000 0.00807183 3.12930044 0.00756696
# ============ ============================= =============================
N_det = 2508202
N_states = 2
N_sop = 196528
* State 1
< S^2 > = -5.651011181944949E-014
E = -154.284372830249
Variance = 0.644059802557175
PT norm = 0.137986726080872
PT2 = -0.106380831613690
rPT2 = -0.104393150884770
E+PT2 = -154.390753661863 +/- 2.097519324317755E-004
E+rPT2 = -154.388765981134 +/- 2.058328065176028E-004
* State 2
< S^2 > = 4.698739746831225E-013
E = -154.171469609958
Variance = 0.632170562978092
PT norm = 0.136340616976423
PT2 = -0.104284425900253
rPT2 = -0.102381284383468
E+PT2 = -154.275754035858 +/- 1.825728895791208E-004
E+rPT2 = -154.273850894342 +/- 1.792410205776090E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.112903220291344 3.07225430942872
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.114999626004780 3.12930043681816
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.114915086792649 3.12700000678512
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.153063098206
Vee = 148.861273344003
Vecp = 0.000000000000000E+000
T = 154.168845287338
State 2
---------
Vnn = 98.8385716366158
Ven = -555.293584236939
Vee = 148.239397557396
Vecp = 0.000000000000000E+000
T = 154.044145432969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1168 -154.40198701
-0.1361 -154.39527500
-0.1692 -154.39270570
-0.2219 -154.39176806
-0.2955 -154.39350710
-0.3902 -154.39634563
-0.6055 -154.41265353
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1169 -154.27929809 0.12268892 3.33853675
-0.1371 -154.27806243 0.11721258 3.18951788
-0.1700 -154.27539286 0.11731284 3.19224616
-0.2211 -154.27625307 0.11551499 3.14332431
-0.2922 -154.27838717 0.11511992 3.13257394
-0.3888 -154.28186232 0.11448331 3.11525070
-0.6180 -154.28932647 0.12332706 3.35590156
=========== =================== =================== ===================
* Number of unique beta determinants 533983
* Number of unique alpha determinants 533983
.. >>>>> [ RES MEM : 48.696018 GB ] [ VIRT MEM : 54.328022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54960.025770 s ] [ CPU TIME: 3897257.476489 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6055336
* Number of threads for diagonalization 72
* Memory(Gb) 10.46755412220955
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2843728319 0.000000 0.250E-02 -154.1714696151 0.000000 0.271E-02
2 -154.2954531347 0.000000 0.287E-03 -154.1833097635 0.000000 0.322E-03
3 -154.2958114148 0.000000 0.529E-04 -154.1836917384 0.000000 0.571E-04
4 -154.2959048681 0.000000 0.842E-05 -154.1837790486 0.000000 0.432E-05
5 -154.2959352497 0.000000 0.212E-05 -154.1837940012 0.000000 0.597E-06
6 -154.2959436539 0.000000 0.579E-06 -154.1837961246 0.000000 0.147E-06
7 -154.2959452457 0.000000 0.195E-06 -154.1837965636 0.000000 0.417E-07
8 -154.2959456560 0.000000 0.603E-07 -154.1837966792 0.000000 0.145E-07
9 -154.2959458050 0.000000 0.139E-07 -154.1837967189 0.000000 0.518E-08
10 -154.2959458431 0.000000 0.280E-08 -154.1837967328 0.000000 0.176E-08
11 -154.2959458504 0.000000 0.651E-09 -154.1837967372 0.000000 0.604E-09
12 -154.2959458521 0.000000 0.135E-09 -154.1837967388 0.000000 0.186E-09
13 -154.2959458525 0.000000 0.283E-10 -154.1837967394 0.000000 0.594E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 55.036148 GB ] [ VIRT MEM : 60.940765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71971.302999 s ] [ CPU TIME: 5053404.446687 s ] <<<<< ..
.. >>>>> [ RES MEM : 48.359013 GB ] [ VIRT MEM : 53.992508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71972.186338 s ] [ CPU TIME: 5053411.757063 s ] <<<<< ..
* Energy of state 1 -154.2959458524841
* S^2 of state 1 0.3354379301660894E-11
* Energy of state 2 -154.1837967393726
* S^2 of state 2 0.1327894691190767E-11
* Saved determinants 6055336
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.023947 0.9766132
# Total weight 1.023947 1.928164
.. >>>>> [ RES MEM : 47.527786 GB ] [ VIRT MEM : 52.171036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72125.716521 s ] [ CPU TIME: 5055275.128335 s ] <<<<< ..
* Number of generators 5912920
.. >>>>> [ RES MEM : 47.527786 GB ] [ VIRT MEM : 52.171036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72125.729609 s ] [ CPU TIME: 5055276.056003 s ] <<<<< ..
* Number of selectors 5912920
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2959458524841
* PT2 Energy denominator -154.1837967393726
.. >>>>> [ RES MEM : 51.811138 GB ] [ VIRT MEM : 56.465496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72133.693266 s ] [ CPU TIME: 5055536.734033 s ] <<<<< ..
* Number of generators 1527723
.. >>>>> [ RES MEM : 51.811138 GB ] [ VIRT MEM : 56.465496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72133.696672 s ] [ CPU TIME: 5055536.737374 s ] <<<<< ..
* Number of selectors 1527723
* Number of comb teeth 100
* pt2_n_tasks_max 153
* Number of tasks 1667351
* Number of fragmented tasks 7720
* Number of threads for PT2 58
* Memory (Gb) 118.0888859041408
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3903536194 0.731E-03 0.5867172361 0.0164312292 2975.1521
4 -154.3915836616 0.135E-02 0.5945679440 0.0166151919 3478.3761
5 -154.3917551751 0.104E-02 0.5947586871 0.0166742902 3679.9133
6 -154.3922238267 0.989E-03 0.5974259004 0.0167591512 4521.0621
8 -154.3920963424 0.728E-03 0.5967539414 0.0167352774 4600.5019
9 -154.3923427743 0.692E-03 0.5986840194 0.0167635423 4913.8988
11 -154.3920431609 0.564E-03 0.5970990484 0.0167082207 5150.2292
12 -154.3918960540 0.526E-03 0.5959393661 0.0166852840 5368.2639
14 -154.3922068332 0.542E-03 0.5970083621 0.0167660502 5839.5137
15 -154.3921673024 0.506E-03 0.5973977747 0.0167446779 6232.6132
19 -154.3919552476 0.413E-03 0.5967713014 0.0166964494 6802.1444
22 -154.3918418955 0.406E-03 0.5956515205 0.0166884063 6908.7261
23 -154.3917048695 0.422E-03 0.5947635071 0.0166679900 6988.4466
24 -154.3916182757 0.413E-03 0.5942187918 0.0166535820 7278.5694
27 -154.3916217274 0.370E-03 0.5935428402 0.0166689071 7666.3970
28 -154.3915712341 0.360E-03 0.5932044023 0.0166622824 7964.5673
29 -154.3915108879 0.347E-03 0.5929932220 0.0166480523 8390.1852
32 -154.3915168707 0.318E-03 0.5930164860 0.0166488949 8777.8660
33 -154.3915036710 0.308E-03 0.5930567851 0.0166457100 8974.6788
34 -154.3915225658 0.299E-03 0.5932405244 0.0166464617 9139.0939
36 -154.3914797411 0.300E-03 0.5930050298 0.0166385435 9141.0682
37 -154.3914303896 0.283E-03 0.5926110672 0.0166320127 9554.7665
41 -154.3914912589 0.284E-03 0.5930013012 0.0166436615 9932.9508
43 -154.3913404586 0.295E-03 0.5921217650 0.0166168787 10023.9820
44 -154.3913135531 0.289E-03 0.5919993411 0.0166117988 10243.4192
45 -154.3913265963 0.278E-03 0.5922321925 0.0166091248 10247.0451
46 -154.3913533218 0.273E-03 0.5924875784 0.0166115171 10535.6569
48 -154.3914533524 0.275E-03 0.5933800772 0.0166215383 10578.2712
50 -154.3913221509 0.281E-03 0.5926959228 0.0165971414 10684.9689
51 -154.3913184426 0.282E-03 0.5928365264 0.0165933157 11113.6473
53 -154.3913534128 0.273E-03 0.5930527067 0.0165972412 11124.7976
54 -154.3914005331 0.265E-03 0.5933724506 0.0166033575 11279.9959
58 -154.3913409903 0.247E-03 0.5927514835 0.0165997020 11297.6525
59 -154.3913742386 0.245E-03 0.5930754086 0.0166030916 11309.8198
60 -154.3913485184 0.239E-03 0.5928969442 0.0165993248 11428.2310
61 -154.3912814185 0.244E-03 0.5925203313 0.0165868542 11455.9763
62 -154.3912383719 0.244E-03 0.5923055598 0.0165790029 11767.4189
68 -154.3912088666 0.258E-03 0.5921575661 0.0165735196 11887.6503
69 -154.3912314769 0.258E-03 0.5923848512 0.0165754459 11970.9893
70 -154.3912421841 0.254E-03 0.5924037082 0.0165774879 12075.3050
71 -154.3912988741 0.257E-03 0.5927944983 0.0165856697 12125.9490
72 -154.3913154914 0.254E-03 0.5928359127 0.0165902721 12394.8701
77 -154.3912451552 0.236E-03 0.5924206965 0.0165783940 12613.5846
78 -154.3912366741 0.234E-03 0.5923989986 0.0165758218 12734.1178
79 -154.3912118683 0.234E-03 0.5921989241 0.0165728115 12804.3981
80 -154.3912029348 0.231E-03 0.5921497112 0.0165706171 12871.9226
82 -154.3912108404 0.236E-03 0.5922462055 0.0165709770 12991.7308
83 -154.3912236735 0.233E-03 0.5923320646 0.0165731122 13040.8361
84 -154.3912524563 0.232E-03 0.5924235754 0.0165803387 13092.9329
86 -154.3912776141 0.228E-03 0.5925135837 0.0165860752 13382.8259
87 -154.3913138527 0.228E-03 0.5926594568 0.0165938759 13392.0650
88 -154.3912777623 0.228E-03 0.5924325072 0.0165875839 13413.3926
89 -154.3913181982 0.229E-03 0.5926608610 0.0165951558 13576.9487
91 -154.3912517062 0.226E-03 0.5923330009 0.0165821629 13827.6036
92 -154.3912545927 0.224E-03 0.5923127537 0.0165830851 13828.9570
93 -154.3912546743 0.222E-03 0.5922460458 0.0165840590 13905.2681
96 -154.3913698342 0.227E-03 0.5930011779 0.0166021566 14045.5962
97 -154.3913426043 0.226E-03 0.5928136232 0.0165980363 14221.7988
103 -154.3913614961 0.215E-03 0.5928189942 0.0166043311 14457.9570
104 -154.3913985056 0.216E-03 0.5930084221 0.0166118018 14571.1694
110 -154.3914878183 0.212E-03 0.5934430258 0.0166287435 14671.1476
112 -154.3915192146 0.211E-03 0.5936935835 0.0166322592 14707.5197
113 -154.3915250970 0.209E-03 0.5937745841 0.0166325462 14999.6968
115 -154.3915294754 0.207E-03 0.5937143681 0.0166358384 15024.3614
118 -154.3915658903 0.207E-03 0.5938826878 0.0166429966 15040.3847
119 -154.3915473871 0.206E-03 0.5937372356 0.0166401636 15232.8951
122 -154.3915451592 0.204E-03 0.5937527867 0.0166390254 15421.3994
123 -154.3915663151 0.205E-03 0.5938715483 0.0166431543 15511.9445
124 -154.3915569751 0.204E-03 0.5938116088 0.0166417290 15639.3914
125 -154.3915543226 0.202E-03 0.5937923281 0.0166413243 15658.8273
126 -154.3915701083 0.201E-03 0.5938579544 0.0166443548 15800.5248
127 -154.3915616040 0.200E-03 0.5937757214 0.0166435124 15984.3422
129 -154.3915477451 0.197E-03 0.5937049960 0.0166413986 16229.4567
137 -154.3916078805 0.192E-03 0.5941008229 0.0166501670 16318.9361
138 -154.3915915445 0.191E-03 0.5940201134 0.0166469160 16457.2963
141 -154.3915825980 0.188E-03 0.5940137234 0.0166445500 16462.9791
142 -154.3915667295 0.187E-03 0.5939119876 0.0166418551 16653.6115
145 -154.3916256908 0.190E-03 0.5942090573 0.0166541646 16917.0495
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 50.775455 GB ] [ VIRT MEM : 56.654453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89068.528522 s ] [ CPU TIME: 6033630.695744 s ] <<<<< ..
* Number of generators 4400227
.. >>>>> [ RES MEM : 50.775455 GB ] [ VIRT MEM : 56.654453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89068.537842 s ] [ CPU TIME: 6033630.704988 s ] <<<<< ..
* Number of selectors 4400227
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4834450
* Number of fragmented tasks 12991
* Number of threads for PT2 58
* Memory (Gb) 118.2380363802984
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2805946876 0.240E-02 0.6018538263 0.0167333458 5347.1412
4 -154.2803725264 0.166E-02 0.6020819191 0.0166495347 6309.7157
5 -154.2789381069 0.200E-02 0.5928112633 0.0164144631 6683.4232
6 -154.2792005874 0.162E-02 0.5950985178 0.0164516607 7407.9958
7 -154.2785277751 0.153E-02 0.5915346925 0.0163228605 7811.9958
8 -154.2778386841 0.151E-02 0.5869000341 0.0162193854 7969.7961
9 -154.2779695896 0.135E-02 0.5875755903 0.0162445430 9040.2731
11 -154.2774407223 0.114E-02 0.5846345409 0.0161409193 9173.5494
12 -154.2773072095 0.104E-02 0.5835624442 0.0161264434 10077.2569
14 -154.2768735832 0.105E-02 0.5806379596 0.0160598703 12135.7779
20 -154.2766318912 0.761E-03 0.5782239601 0.0160472859 13087.7658
27 -154.2762333674 0.638E-03 0.5761403267 0.0159748617 15213.4101
29 -154.2762166408 0.596E-03 0.5759218904 0.0159731004 15452.0068
32 -154.2761821321 0.536E-03 0.5757205263 0.0159661115 16431.1789
35 -154.2761792725 0.491E-03 0.5758280004 0.0159647049 16781.9175
39 -154.2764670136 0.483E-03 0.5774024472 0.0160184648 16820.2046
40 -154.2764189251 0.474E-03 0.5771649631 0.0160094502 16863.8276
41 -154.2763887451 0.457E-03 0.5769952777 0.0160033913 17301.4525
42 -154.2763829815 0.446E-03 0.5768730177 0.0160041732 17703.7142
43 -154.2764433633 0.440E-03 0.5772324065 0.0160150235 18096.3212
44 -154.2765010213 0.433E-03 0.5775829469 0.0160255051 18551.8134
47 -154.2766960209 0.467E-03 0.5788730518 0.0160551927 19187.1142
49 -154.2767164547 0.459E-03 0.5789859577 0.0160582527 19473.1065
51 -154.2768073585 0.448E-03 0.5795467095 0.0160738578 19689.5970
56 -154.2768271464 0.427E-03 0.5798078754 0.0160718375 21150.1255
63 -154.2769140969 0.384E-03 0.5804397087 0.0160852451 21887.1605
68 -154.2767829117 0.368E-03 0.5798684407 0.0160568226 21934.7979
70 -154.2767442003 0.368E-03 0.5796720720 0.0160494852 21962.3252
71 -154.2767667514 0.364E-03 0.5797988675 0.0160528985 22271.9381
74 -154.2768396272 0.356E-03 0.5803837011 0.0160603505 23765.8584
79 -154.2767444939 0.339E-03 0.5799237785 0.0160415771 24183.9256
84 -154.2767098268 0.315E-03 0.5796218686 0.0160375982 24346.6153
85 -154.2766840163 0.313E-03 0.5794570937 0.0160327382 24500.4600
87 -154.2766363914 0.312E-03 0.5792319575 0.0160222987 24665.3891
93 -154.2765657183 0.296E-03 0.5788948548 0.0160066632 24837.6855
96 -154.2765513781 0.288E-03 0.5789745254 0.0159996453 25002.6189
97 -154.2765186149 0.287E-03 0.5787635411 0.0159947900 25314.0966
98 -154.2765295638 0.285E-03 0.5789112493 0.0159948285 25491.6565
101 -154.2765403695 0.277E-03 0.5789471703 0.0159974039 25861.5044
104 -154.2765589184 0.265E-03 0.5789658988 0.0160032678 27014.0453
113 -154.2765574562 0.254E-03 0.5787874372 0.0160063392 27392.2149
119 -154.2765850468 0.248E-03 0.5791204481 0.0160073931 27957.3936
122 -154.2766206308 0.244E-03 0.5793230017 0.0160133034 28022.3203
124 -154.2766250583 0.241E-03 0.5794177328 0.0160127108 28084.8328
125 -154.2766212355 0.239E-03 0.5793657562 0.0160127665 28432.9938
126 -154.2766130091 0.237E-03 0.5792779853 0.0160124407 28816.5003
129 -154.2766958829 0.230E-03 0.5798159565 0.0160255139 29198.7226
132 -154.2767197203 0.227E-03 0.5799409274 0.0160297493 29224.0334
134 -154.2766956316 0.223E-03 0.5797624726 0.0160263925 29238.2800
135 -154.2766896694 0.221E-03 0.5796826244 0.0160267462 29566.0372
136 -154.2766899312 0.220E-03 0.5796593744 0.0160272979 29918.5248
139 -154.2767596648 0.219E-03 0.5800087406 0.0160417333 30695.4626
145 -154.2768192056 0.213E-03 0.5804240084 0.0160504379 30774.1084
147 -154.2768529866 0.212E-03 0.5805797508 0.0160570722 30971.5371
148 -154.2768524694 0.210E-03 0.5805784719 0.0160566773 31081.1100
150 -154.2768359746 0.208E-03 0.5804731129 0.0160540655 31534.5759
153 -154.2768736171 0.205E-03 0.5807490245 0.0160590610 31542.9742
154 -154.2768720852 0.204E-03 0.5807945011 0.0160577491 31640.3127
155 -154.2768696507 0.203E-03 0.5807637231 0.0160575505 31718.9244
156 -154.2768547976 0.202E-03 0.5806867747 0.0160547337 32136.8822
158 -154.2768579276 0.198E-03 0.5806981273 0.0160551976 32218.3051
159 -154.2768627047 0.197E-03 0.5806797830 0.0160571517 32277.3561
160 -154.2768548058 0.196E-03 0.5806430634 0.0160554759 33077.6136
168 -154.2768451629 0.195E-03 0.5804768913 0.0160559191 33621.7442
171 -154.2768197485 0.195E-03 0.5803529862 0.0160512347 33880.5778
174 -154.2767674241 0.195E-03 0.5800153009 0.0160425818 33965.1595
176 -154.2767314850 0.196E-03 0.5798044757 0.0160365953 34116.9031
179 -154.2767313386 0.196E-03 0.5797929239 0.0160373512 34228.6439
181 -154.2767490112 0.195E-03 0.5799661644 0.0160387571 34372.9687
182 -154.2767534788 0.195E-03 0.5799817356 0.0160395669 34592.0350
186 -154.2767706613 0.193E-03 0.5801401089 0.0160417723 34890.2731
189 -154.2767448093 0.191E-03 0.5800674212 0.0160355385 34955.5189
190 -154.2767761432 0.192E-03 0.5802691592 0.0160408134 35230.1750
191 -154.2767522271 0.191E-03 0.5801227832 0.0160367441 35255.8223
192 -154.2767571103 0.190E-03 0.5802114077 0.0160362664 35325.0691
194 -154.2767548316 0.188E-03 0.5802382043 0.0160347321 35462.2749
195 -154.2767533545 0.187E-03 0.5801957313 0.0160353622 35528.6727
196 -154.2767542539 0.186E-03 0.5802236746 0.0160353342 36413.6754
207 -154.2768324873 0.184E-03 0.5807414445 0.0160474547 36842.2993
208 -154.2768310983 0.183E-03 0.5807354251 0.0160472052 36856.8407
214 -154.2768286106 0.179E-03 0.5807606026 0.0160462379 36884.0492
215 -154.2768441574 0.179E-03 0.5808213041 0.0160498253 36936.0063
216 -154.2768494935 0.178E-03 0.5808368612 0.0160512230 37060.4258
========== ================= =========== =============== =============== =================
n_d = 8563538
Using pt2-matching weight in selection
# PT2 weight 1.023947 0.9766132
# Total weight 1.023947 1.928164
.. >>>>> [ RES MEM : 51.777702 GB ] [ VIRT MEM : 56.306534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126161.907959 s ] [ CPU TIME: 8177035.760884 s ] <<<<< ..
* Number of generators 5912920
.. >>>>> [ RES MEM : 51.777702 GB ] [ VIRT MEM : 56.306534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126161.920415 s ] [ CPU TIME: 8177035.773256 s ] <<<<< ..
* Number of selectors 5912920
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.097005 0.9115729
# Total weight 1.097005 1.799753
* Correlation ratio 0.8642278649639807
Summary at N_det = 6055336
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.29594585 -154.18379674
# Excit. (au) 0.00000000 0.11214911
# Excit. (eV) 0.00000000 3.05173400
# PT2 -0.09567604 0.00018831 -0.09305161 0.00017737
# rPT2 -0.09410878 0.00018523 -0.09158173 0.00017457
#
# E+PT2 -154.39162189 0.00018831 -154.27684835 0.00017737
# E+rPT2 -154.39005463 0.00018523 -154.27537847 0.00017457
# Excit. (au) 0.00000000 0.00026631 0.11477355 0.00025869
# Excit. (eV) 0.00000000 0.00724668 3.12314853 0.00703937
# ============ ============================= =============================
N_det = 6055336
N_states = 2
N_sop = 387788
* State 1
< S^2 > = 3.354379301660894E-012
E = -154.295945852484
Variance = 0.594187104131730
PT norm = 0.129049407249607
PT2 = -9.567604142659536E-002
rPT2 = -9.410877742060152E-002
E+PT2 = -154.391621893911 +/- 1.883098874398568E-004
E+rPT2 = -154.390054629905 +/- 1.852251934646815E-004
* State 2
< S^2 > = 1.327894691190767E-012
E = -154.183796739373
Variance = 0.580877816258123
PT norm = 0.126688231398387
PT2 = -9.305160668888021E-002
rPT2 = -9.158172837626338E-002
E+PT2 = -154.276848346061 +/- 1.773723038734371E-004
E+rPT2 = -154.275378467749 +/- 1.745704639912505E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.112149113111570 3.05173399984986
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.114773547849286 3.12314853445705
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.114676162155916 3.12049853372760
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.147964352014
Vee = 148.830011401199
Vecp = 0.000000000000000E+000
T = 154.183435461715
State 2
---------
Vnn = 98.8385716366158
Ven = -555.313605491956
Vee = 148.225672315263
Vecp = 0.000000000000000E+000
T = 154.065564800705
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1044 -154.40184661
-0.1168 -154.40192054
-0.1361 -154.39746378
-0.1692 -154.39445192
-0.2219 -154.39295481
-0.2955 -154.39403140
-0.3902 -154.39633580
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1024 -154.28833250 0.11351411 3.08887752
-0.1169 -154.28330762 0.11861291 3.22762303
-0.1371 -154.28058284 0.11688095 3.18049383
-0.1700 -154.27744898 0.11700294 3.18381337
-0.2211 -154.27732626 0.11562856 3.14641455
-0.2922 -154.27875967 0.11527173 3.13670475
-0.3888 -154.28162191 0.11471389 3.12152523
=========== =================== =================== ===================
* Number of unique beta determinants 1069535
* Number of unique alpha determinants 1069535
.. >>>>> [ RES MEM : 58.051479 GB ] [ VIRT MEM : 65.484776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132432.386855 s ] [ CPU TIME: 8603504.173235 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 14618878
* Number of threads for diagonalization 72
* Memory(Gb) 24.26853334903717
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2959458578 0.000000 0.265E-02 -154.1837967399 0.000000 0.205E-02
2 -154.3077857183 0.000000 0.404E-03 -154.1931045429 0.000000 0.231E-03
3 -154.3082078661 0.000000 0.534E-04 -154.1933874259 0.000000 0.407E-04
4 -154.3083171493 0.000000 0.857E-05 -154.1934491176 0.000000 0.292E-05
5 -154.3083498087 0.000000 0.308E-05 -154.1934596628 0.000000 0.586E-06
6 -154.3083617037 0.000000 0.138E-05 -154.1934614653 0.000000 0.141E-06
7 -154.3083650439 0.000000 0.340E-06 -154.1934619218 0.000000 0.391E-07
8 -154.3083658813 0.000000 0.110E-06 -154.1934620532 0.000000 0.131E-07
9 -154.3083661667 0.000000 0.307E-07 -154.1934620924 0.000000 0.518E-08
10 -154.3083662619 0.000000 0.658E-08 -154.1934621070 0.000000 0.194E-08
11 -154.3083662809 0.000000 0.152E-08 -154.1934621125 0.000000 0.658E-09
12 -154.3083662849 0.000000 0.327E-09 -154.1934621143 0.000000 0.238E-09
13 -154.3083662858 0.000000 0.676E-10 -154.1934621150 0.000000 0.765E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 73.667278 GB ] [ VIRT MEM : 81.755264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213554.075674 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 57.547337 GB ] [ VIRT MEM : 64.981323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213555.992268 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.3083662858283
* S^2 of state 1 0.7934453113845518E-11
* Energy of state 2 -154.1934621149632
* S^2 of state 2 0.5654404780044488E-10
* Saved determinants 14618878
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.097005 0.9115729
# Total weight 1.097005 1.785764
.. >>>>> [ RES MEM : 55.810421 GB ] [ VIRT MEM : 61.168518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213946.052519 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 14281735
.. >>>>> [ RES MEM : 55.810421 GB ] [ VIRT MEM : 61.168518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213946.083735 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 14281735
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3083662858283
* PT2 Energy denominator -154.1934621149632
.. >>>>> [ RES MEM : 66.011051 GB ] [ VIRT MEM : 71.389729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213964.710799 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 4303625
.. >>>>> [ RES MEM : 66.011051 GB ] [ VIRT MEM : 71.389729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213964.719987 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 4303625
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4597663
* Number of fragmented tasks 8346
* Number of threads for PT2 22
* Memory (Gb) 104.0538229933009
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3923843924 0.208E-02 0.5352197858 0.0142023106 8939.8338
4 -154.3923423614 0.133E-02 0.5371247044 0.0141489865 10329.9493
5 -154.3937508520 0.182E-02 0.5459388135 0.0143687415 11254.8775
6 -154.3933655033 0.152E-02 0.5437885646 0.0142990768 12672.6985
7 -154.3934353452 0.127E-02 0.5447190170 0.0142962033 14181.4659
8 -154.3932392034 0.110E-02 0.5434906739 0.0142609793 15959.7607
9 -154.3931062379 0.966E-03 0.5432055995 0.0142322453 16768.3141
10 -154.3932019533 0.887E-03 0.5435380039 0.0142530972 16895.1384
11 -154.3933849721 0.837E-03 0.5435823752 0.0143068706 17211.0439
12 -154.3935236727 0.774E-03 0.5444435089 0.0143289570 18432.9169
13 -154.3934107554 0.727E-03 0.5438365775 0.0143060138 18464.3642
14 -154.3935061647 0.679E-03 0.5444076666 0.0143228906 19810.3610
15 -154.3934569937 0.633E-03 0.5441025798 0.0143139510 20383.0427
17 -154.3932826322 0.560E-03 0.5434826874 0.0142774934 20482.7804
18 -154.3932185028 0.539E-03 0.5431549216 0.0142663967 21525.2009
19 -154.3933439594 0.525E-03 0.5436389558 0.0142944243 22146.2405
20 -154.3931620884 0.535E-03 0.5425019711 0.0142652508 23553.1353
22 -154.3929913524 0.513E-03 0.5412118313 0.0142436911 24067.1267
23 -154.3931177346 0.523E-03 0.5422277407 0.0142606038 24338.4974
24 -154.3929590222 0.526E-03 0.5414558698 0.0142289688 25268.0762
26 -154.3928750709 0.486E-03 0.5408251584 0.0142192178 25386.6700
27 -154.3928437676 0.469E-03 0.5405474971 0.0142172274 26185.9767
28 -154.3927209497 0.468E-03 0.5397712107 0.0142000051 26995.5464
29 -154.3925125034 0.494E-03 0.5382955950 0.0141707841 27749.9499
30 -154.3926076642 0.487E-03 0.5390026957 0.0141847176 28585.8371
31 -154.3925493744 0.474E-03 0.5386048392 0.0141764868 28862.2718
32 -154.3925519889 0.459E-03 0.5387696956 0.0141723007 29977.4293
34 -154.3927730497 0.488E-03 0.5399381872 0.0142144780 30981.0949
35 -154.3929122522 0.481E-03 0.5407673205 0.0142388485 31211.2717
36 -154.3929291076 0.468E-03 0.5410637726 0.0142356782 31468.8580
37 -154.3928357567 0.463E-03 0.5405881427 0.0142172846 32095.3070
39 -154.3927035177 0.453E-03 0.5396191467 0.0141987639 32104.0199
40 -154.3927680439 0.446E-03 0.5398996633 0.0142130079 32699.2119
41 -154.3928199328 0.434E-03 0.5401285986 0.0142239211 33485.3773
42 -154.3928979010 0.431E-03 0.5405325995 0.0142393803 33811.5171
43 -154.3930282310 0.441E-03 0.5412358328 0.0142643016 34841.3819
44 -154.3929365180 0.439E-03 0.5408363064 0.0142448907 35249.1158
46 -154.3928176624 0.425E-03 0.5399846905 0.0142276098 35808.9790
48 -154.3928289260 0.416E-03 0.5400390708 0.0142296636 35813.6480
49 -154.3928131655 0.408E-03 0.5399435151 0.0142273288 36033.2306
50 -154.3926994146 0.415E-03 0.5392279336 0.0142085150 36647.2828
51 -154.3927258951 0.408E-03 0.5394774653 0.0142101360 36727.2602
52 -154.3926525330 0.409E-03 0.5390472806 0.0141962637 37282.5234
53 -154.3926998753 0.404E-03 0.5391393094 0.0142094891 37581.0504
54 -154.3927595736 0.401E-03 0.5394432784 0.0142204780 37794.4031
55 -154.3927785367 0.393E-03 0.5396505900 0.0142228805 38321.4016
58 -154.3928399816 0.383E-03 0.5400061791 0.0142337766 38964.2251
61 -154.3928901708 0.374E-03 0.5404424135 0.0142393547 38996.9939
62 -154.3928893362 0.371E-03 0.5403726014 0.0142404508 39320.2202
63 -154.3929086925 0.366E-03 0.5405753603 0.0142414575 40048.0047
68 -154.3928949337 0.344E-03 0.5406321997 0.0142362386 40559.1684
69 -154.3929479686 0.343E-03 0.5410258127 0.0142438481 40955.1531
71 -154.3929497046 0.336E-03 0.5409081537 0.0142477528 41186.5154
73 -154.3930007981 0.330E-03 0.5412294720 0.0142561564 41408.5089
74 -154.3930473765 0.329E-03 0.5415137937 0.0142643203 41767.2037
75 -154.3930195074 0.326E-03 0.5413142884 0.0142598268 42079.8217
76 -154.3929716521 0.323E-03 0.5410222468 0.0142525018 42084.6002
77 -154.3929455978 0.320E-03 0.5408650270 0.0142478187 42625.0478
78 -154.3929432148 0.316E-03 0.5409378343 0.0142458918 43106.1106
80 -154.3929279756 0.312E-03 0.5408987734 0.0142420220 43568.9358
82 -154.3928826981 0.305E-03 0.5407766854 0.0142315053 43796.9728
83 -154.3929260574 0.305E-03 0.5409938339 0.0142394464 44029.5709
84 -154.3929067569 0.302E-03 0.5409177501 0.0142351473 44231.1962
85 -154.3929175265 0.298E-03 0.5410507278 0.0142360804 44482.2967
86 -154.3929816368 0.302E-03 0.5414095616 0.0142483839 45147.6073
87 -154.3929477562 0.300E-03 0.5412593699 0.0142412604 45484.9295
91 -154.3928369335 0.293E-03 0.5406383175 0.0142210424 45981.9671
92 -154.3928126831 0.291E-03 0.5405261016 0.0142160261 46428.0905
93 -154.3928602067 0.292E-03 0.5408784049 0.0142227677 46474.0175
95 -154.3928749667 0.283E-03 0.5410893016 0.0142232359 46483.1939
96 -154.3928725377 0.280E-03 0.5409879385 0.0142250981 46832.7732
97 -154.3928785091 0.277E-03 0.5409726304 0.0142275811 47340.6048
98 -154.3928897618 0.274E-03 0.5410728518 0.0142285770 47384.2105
100 -154.3929010721 0.270E-03 0.5411156076 0.0142306830 47534.2496
103 -154.3929510625 0.268E-03 0.5414887035 0.0142373697 48177.3991
104 -154.3929507620 0.265E-03 0.5415392591 0.0142365050 48466.4701
105 -154.3929427721 0.263E-03 0.5414594579 0.0142360032 48798.3480
108 -154.3928756433 0.262E-03 0.5410301136 0.0142250646 48944.8465
110 -154.3928744708 0.257E-03 0.5410029292 0.0142256052 49567.9722
113 -154.3928485960 0.258E-03 0.5409177606 0.0142195777 49833.4133
114 -154.3928937783 0.259E-03 0.5410795683 0.0142299552 50597.1353
118 -154.3928895267 0.252E-03 0.5410929410 0.0142285431 50635.6524
120 -154.3929097896 0.250E-03 0.5413315747 0.0142290287 50893.1309
121 -154.3928742019 0.250E-03 0.5411254276 0.0142228483 50961.7460
122 -154.3928624205 0.249E-03 0.5410315332 0.0142213733 51129.6190
123 -154.3928625592 0.247E-03 0.5410327124 0.0142213901 51453.4052
124 -154.3928305914 0.247E-03 0.5408755543 0.0142149658 51959.5924
125 -154.3928143929 0.245E-03 0.5407645141 0.0142123498 52145.4388
126 -154.3928069863 0.244E-03 0.5406523866 0.0142130444 52657.9729
128 -154.3927766606 0.241E-03 0.5405050570 0.0142069259 52880.5117
131 -154.3927829523 0.238E-03 0.5405725464 0.0142078920 53223.5733
133 -154.3927920678 0.235E-03 0.5405725970 0.0142111044 53249.0920
134 -154.3927590317 0.235E-03 0.5404002939 0.0142046781 53705.3655
135 -154.3927465945 0.234E-03 0.5403384748 0.0142020620 53740.8697
136 -154.3927358941 0.232E-03 0.5403062707 0.0141996829 53767.1040
137 -154.3927865201 0.236E-03 0.5406090780 0.0142081475 54238.3024
138 -154.3928210687 0.237E-03 0.5408018492 0.0142143145 54407.1092
139 -154.3928029285 0.236E-03 0.5406930456 0.0142110654 54546.8305
141 -154.3928126601 0.229E-03 0.5406780419 0.0142149551 54835.7420
142 -154.3928031602 0.228E-03 0.5406300807 0.0142128499 55049.0102
143 -154.3927875345 0.227E-03 0.5405387890 0.0142098221 55279.8068
144 -154.3927805520 0.225E-03 0.5405075088 0.0142081901 55430.5333
146 -154.3927630867 0.223E-03 0.5403929387 0.0142053926 55570.5911
147 -154.3927515409 0.222E-03 0.5403689208 0.0142022753 55847.5392
148 -154.3927472431 0.222E-03 0.5404651916 0.0141982926 56066.2379
149 -154.3927400909 0.221E-03 0.5403687491 0.0141985637 56581.1710
152 -154.3927762712 0.220E-03 0.5405302199 0.0142059008 57042.1386
153 -154.3927740575 0.218E-03 0.5404906041 0.0142061255 57175.7624
154 -154.3927903135 0.218E-03 0.5406101971 0.0142083703 57594.6942
155 -154.3928277524 0.217E-03 0.5408752345 0.0142136099 57766.8572
156 -154.3928066277 0.216E-03 0.5407422037 0.0142098589 57808.2917
157 -154.3928214252 0.215E-03 0.5408551145 0.0142118338 58128.8610
158 -154.3927985374 0.215E-03 0.5406661427 0.0142088561 58177.9916
159 -154.3927940820 0.214E-03 0.5406614544 0.0142073182 58369.7614
160 -154.3927791661 0.213E-03 0.5405546698 0.0142051059 58546.4291
162 -154.3927624230 0.211E-03 0.5403306864 0.0142049267 58708.8858
163 -154.3927662174 0.210E-03 0.5403537202 0.0142053187 58758.5869
164 -154.3927671504 0.208E-03 0.5403602619 0.0142055750 58832.9386
165 -154.3927637006 0.207E-03 0.5403709477 0.0142043420 59652.2246
169 -154.3926998134 0.205E-03 0.5400202685 0.0141929948 60239.3774
171 -154.3927002725 0.203E-03 0.5400971254 0.0141919154 60267.6002
172 -154.3926808147 0.201E-03 0.5399823934 0.0141883607 60913.3334
174 -154.3926627435 0.200E-03 0.5398609373 0.0141858165 60981.9502
176 -154.3926899658 0.201E-03 0.5400281262 0.0141905026 61214.0108
177 -154.3926814847 0.200E-03 0.5399995290 0.0141885343 61523.5268
179 -154.3926696333 0.198E-03 0.5399309376 0.0141862946 61526.2482
181 -154.3927227303 0.198E-03 0.5402640724 0.0141951203 62116.9333
182 -154.3927021931 0.198E-03 0.5401330456 0.0141916515 62277.3813
185 -154.3926861607 0.197E-03 0.5400584915 0.0141881388 62308.4643
186 -154.3926760087 0.196E-03 0.5400104971 0.0141860288 62585.9228
188 -154.3926804182 0.195E-03 0.5400332269 0.0141867023 62835.4753
189 -154.3926742070 0.194E-03 0.5399636914 0.0141864301 63015.3774
190 -154.3926805436 0.193E-03 0.5400163093 0.0141871907 63813.0523
194 -154.3926768288 0.192E-03 0.5399722823 0.0141874131 63822.4781
195 -154.3926777397 0.191E-03 0.5400086138 0.0141869065 63978.1857
197 -154.3926861712 0.189E-03 0.5400505359 0.0141885764 64292.3410
198 -154.3926854588 0.188E-03 0.5400276236 0.0141888688 64733.3117
201 -154.3926978928 0.187E-03 0.5400821482 0.0141918088 64788.0290
203 -154.3926945511 0.186E-03 0.5400474952 0.0141914129 64959.1369
205 -154.3926681670 0.185E-03 0.5398569771 0.0141873835 65039.0247
206 -154.3926623959 0.185E-03 0.5398502305 0.0141857845 65098.4465
207 -154.3926596311 0.184E-03 0.5398660990 0.0141848567 65583.7447
208 -154.3926511069 0.183E-03 0.5398380151 0.0141828093 65615.7670
212 -154.3926550437 0.180E-03 0.5398657980 0.0141829922 65661.2379
213 -154.3926647649 0.180E-03 0.5399399854 0.0141843379 65840.4108
214 -154.3926712410 0.179E-03 0.5399675809 0.0141856910 66058.0400
215 -154.3926676435 0.178E-03 0.5399556355 0.0141848765 66392.4297
216 -154.3926738369 0.177E-03 0.5399933638 0.0141859062 66626.3335
218 -154.3926631292 0.176E-03 0.5398996355 0.0141844575 66720.0446
220 -154.3927071613 0.178E-03 0.5401339744 0.0141928665 66901.6762
221 -154.3927420797 0.180E-03 0.5403941270 0.0141976523 66994.4457
222 -154.3927394776 0.179E-03 0.5403658116 0.0141973897 67138.4306
223 -154.3927641606 0.180E-03 0.5405281471 0.0142012453 67321.7803
224 -154.3927756254 0.180E-03 0.5405862969 0.0142033872 67588.7699
226 -154.3927705086 0.178E-03 0.5405260121 0.0142030173 67607.5788
227 -154.3927736656 0.178E-03 0.5405177647 0.0142041805 67674.7379
228 -154.3927807072 0.177E-03 0.5405893267 0.0142045651 68091.4521
229 -154.3927632403 0.178E-03 0.5404514876 0.0142021990 68172.5048
230 -154.3927674130 0.177E-03 0.5404881059 0.0142026410 68272.3963
231 -154.3927675795 0.176E-03 0.5404700930 0.0142032471 68610.1230
234 -154.3927608293 0.174E-03 0.5404690883 0.0142010021 68812.2659
236 -154.3927632911 0.172E-03 0.5404537050 0.0142021310 68932.6186
237 -154.3927784198 0.172E-03 0.5405355478 0.0142050560 68970.3842
239 -154.3927750608 0.171E-03 0.5405287892 0.0142040668 69015.5656
240 -154.3927606818 0.171E-03 0.5404737931 0.0142009979 69075.5465
241 -154.3927579634 0.170E-03 0.5404718994 0.0142002431 69548.4323
244 -154.3927397173 0.171E-03 0.5403813363 0.0141963269 69856.2813
247 -154.3927665775 0.170E-03 0.5405704491 0.0142003773 70096.6182
250 -154.3927587701 0.169E-03 0.5405153177 0.0141991653 70235.0553
251 -154.3927423068 0.170E-03 0.5404063729 0.0141965106 70417.5981
252 -154.3927342461 0.169E-03 0.5403677528 0.0141948993 70520.4381
253 -154.3927302670 0.168E-03 0.5403683073 0.0141938245 70827.0181
254 -154.3927233236 0.168E-03 0.5403239217 0.0141926324 70837.1908
257 -154.3927698161 0.165E-03 0.5406584022 0.0141995607 71032.4698
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 64.768059 GB ] [ VIRT MEM : 72.887711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285034.144406 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10005030
.. >>>>> [ RES MEM : 64.768059 GB ] [ VIRT MEM : 72.887711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285034.166639 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10005030
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10454754
* Number of fragmented tasks 13548
* Number of threads for PT2 21
* Memory (Gb) 99.92369167543947
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
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