loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
5ecada33f8
CBD/CBD_CIPSI/D4h/AVTZ/singlet/CBD_D4h.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

3112 lines
170 KiB
Plaintext
Raw Blame History

Date: 01/03/2021 09:10:18
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.108:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001393 s ] [ CPU TIME: 0.171864 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002780 s ] [ CPU TIME: 0.236310 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012991 s ] [ CPU TIME: 0.713788 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014296 s ] [ CPU TIME: 0.774257 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034468 s ] [ CPU TIME: 1.725304 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042569 s ] [ CPU TIME: 2.149174 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048459 s ] [ CPU TIME: 2.383290 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034737 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054524 s ] [ CPU TIME: 2.626809 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058292 s ] [ CPU TIME: 2.818026 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059156 s ] [ CPU TIME: 2.863570 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210089 s ] [ CPU TIME: 9.777127 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212778 s ] [ CPU TIME: 9.925048 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036697 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215660 s ] [ CPU TIME: 10.084050 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036701 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217922 s ] [ CPU TIME: 10.209125 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 7897.23094400000 s
wall time : 125.355879783630 s ( x 62.9984884445066 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.371803 GB ] [ VIRT MEM : 12.855770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.580510 s ] [ CPU TIME: 7902.725740 s ] <<<<< ..
Buffers : 527.9827 MB / core
17.81250 % in 64.6585760116577 s 7517.10440063477 MB
39.68750 % in 95.8301401138306 s 7619.97671508789 MB
55.31250 % in 154.872390985489 s 7524.29933929443 MB
85.93750 % in 187.625587940216 s 7576.14719772339 MB
Molecular integrals provided:
Size of MO map 7478.00625228882 MB
Number of MO integrals: 390669629
cpu time : 14352.6139790000 s
wall time : 218.193236827850 s ( x 65.7793714766874 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.678043 s ] [ CPU TIME: 22257.562635 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.710511 s ] [ CPU TIME: 22259.861540 s ] <<<<< ..
* Number of determinants 5241
* Dimension of the psi arrays 100000
Read psi_coef 5241 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.735664 s ] [ CPU TIME: 22260.979088 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.736309 s ] [ CPU TIME: 22261.024890 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.775112 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.852978 s ] [ CPU TIME: 22265.796011 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.894971 s ] [ CPU TIME: 22268.716863 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.895612 s ] [ CPU TIME: 22268.762935 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.775440 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.897669 s ] [ CPU TIME: 22268.908083 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.899921 s ] [ CPU TIME: 22269.066958 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.900542 s ] [ CPU TIME: 22269.111584 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.901830 s ] [ CPU TIME: 22269.201060 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.902487 s ] [ CPU TIME: 22269.248752 s ] <<<<< ..
* Number of unique alpha determinants 2621
* Number of unique beta determinants 2621
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.926465 s ] [ CPU TIME: 22270.921010 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.927934 s ] [ CPU TIME: 22271.024895 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.961059 s ] [ CPU TIME: 22273.327779 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.961676 s ] [ CPU TIME: 22273.371840 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.973985 s ] [ CPU TIME: 22274.241506 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.975443 s ] [ CPU TIME: 22274.343930 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.394265 s ] [ CPU TIME: 24506.860809 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.394886 s ] [ CPU TIME: 24506.905840 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.395742 s ] [ CPU TIME: 24506.967054 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.396607 s ] [ CPU TIME: 24507.028192 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.396899 s ] [ CPU TIME: 24507.049133 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.397531 s ] [ CPU TIME: 24507.094725 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.408234 s ] [ CPU TIME: 24507.860885 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.408882 s ] [ CPU TIME: 24507.907346 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 2621
.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.410975 s ] [ CPU TIME: 24508.053285 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.412022 s ] [ CPU TIME: 24508.127526 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.413337 s ] [ CPU TIME: 24508.220847 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.414174 s ] [ CPU TIME: 24508.280858 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.415150 s ] [ CPU TIME: 24508.350379 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.415742 s ] [ CPU TIME: 24508.393090 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.971992 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.416000 s ] [ CPU TIME: 24508.411094 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 -153.6597218772 0.000000 0.273E-10 -153.6394590448 0.000000 0.205E-10
2 -153.6597218772 0.000000 0.267E-11 -153.6394590448 0.000000 0.421E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.249965 s ] [ CPU TIME: 24568.302913 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.251116 s ] [ CPU TIME: 24568.385122 s ] <<<<< ..
* Energy of state 1 -153.6597218772230
* S^2 of state 1 0.3368151366646074E-11
* Energy of state 2 -153.6394590447967
* S^2 of state 2 0.7859179056642328E-11
* Saved determinants 5241
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.456593 s ] [ CPU TIME: 24596.165935 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 2.137951 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.457541 s ] [ CPU TIME: 24596.233950 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.460231 s ] [ CPU TIME: 24596.426968 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.461075 s ] [ CPU TIME: 24596.487141 s ] <<<<< ..
* Number of generators 692
.. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.461353 s ] [ CPU TIME: 24596.507554 s ] <<<<< ..
* Number of selectors 692
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6597218772230
* PT2 Energy denominator -153.6394590447967
.. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.477493 s ] [ CPU TIME: 24597.663575 s ] <<<<< ..
* Number of generators 693
.. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.477773 s ] [ CPU TIME: 24597.684399 s ] <<<<< ..
* Number of selectors 693
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 693
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079358477517962
========== ================= =========== =============== =============== =================
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 : 18.071922 GB ] [ VIRT MEM : 24.665634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.813323 s ] [ CPU TIME: 24620.588930 s ] <<<<< ..
3 -154.2954998373 0.179 2.3238178898 0.2837481523 71.2654
16 -154.4094830773 0.349E-01 2.4532308158 0.3668759807 75.1804
316 -154.4297023730 0.496E-02 2.4780850735 0.3789158355 76.7084
321 -154.4304402874 0.490E-02 2.4789054609 0.3797388534 77.8644
328 -154.4303614138 0.481E-02 2.4789499795 0.3794557585 79.1364
358 -154.4298359447 0.461E-02 2.4781598742 0.3789330061 80.2624
377 -154.4287927966 0.458E-02 2.4768776503 0.3780823080 81.4954
386 -154.4288536998 0.448E-02 2.4770810004 0.3779525762 83.7734
387 -154.4287759959 0.447E-02 2.4770196688 0.3778292034 84.8944
388 -154.4289509290 0.446E-02 2.4772080357 0.3780336131 86.0186
395 -154.4299028934 0.441E-02 2.4782549357 0.3791141521 87.0474
397 -154.4294801915 0.443E-02 2.4776442143 0.3787790644 88.2024
423 -154.4296196195 0.431E-02 2.4775266489 0.3791440180 89.4914
455 -154.4302470612 0.405E-02 2.4785905895 0.3793289679 90.7040
459 -154.4299548220 0.406E-02 2.4781591392 0.3791000472 93.4584
464 -154.4298298330 0.402E-02 2.4781002878 0.3788467479 94.4584
473 -154.4302736190 0.396E-02 2.4786521063 0.3792630465 95.4765
487 -154.4303573076 0.389E-02 2.4787211700 0.3793443619 96.5335
518 -154.4306344550 0.377E-02 2.4790536582 0.3796500461 97.9812
521 -154.4306388912 0.375E-02 2.4790913479 0.3796089802 99.1454
531 -154.4298245481 0.374E-02 2.4780609322 0.3787844588 100.2264
537 -154.4292119839 0.374E-02 2.4774184615 0.3781280003 101.6161
549 -154.4301512431 0.367E-02 2.4784785154 0.3791614198 102.9376
591 -154.4303648790 0.353E-02 2.4786575949 0.3793686291 104.2916
603 -154.4307101781 0.347E-02 2.4791166644 0.3796533077 106.6880
615 -154.4308828675 0.341E-02 2.4794004851 0.3797204820 108.0778
641 -154.4309429157 0.332E-02 2.4795526540 0.3796374395 109.1293
655 -154.4306911229 0.328E-02 2.4792875046 0.3793018497 110.1753
676 -154.4315819440 0.320E-02 2.4803423950 0.3802177397 111.2901
679 -154.4315811616 0.319E-02 2.4803656206 0.3801837213 112.9972
692 -154.4309336399 0.00 2.4802529047 0.3787535390 113.2104
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.732965 s ] [ CPU TIME: 32711.927051 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491.733310 s ] [ CPU TIME: 32711.952360 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2079016390070319
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
========== ================= =========== =============== =============== =================
n_d = 7411
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 2.137951 1.000000
.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.728037 s ] [ CPU TIME: 33284.823709 s ] <<<<< ..
* Number of generators 692
.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.728317 s ] [ CPU TIME: 33284.844306 s ] <<<<< ..
* Number of selectors 692
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.038243 0.9631660
# Total weight 2.219712 0.9631660
* Correlation ratio 0.3495899316672649E-01
Summary at N_det = 5241
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.65972188 -153.63945904
# Excit. (au) 0.00000000 0.02026283
# Excit. (eV) 0.00000000 0.55137997
# PT2 -0.77121176 0.00000000 -0.71834118 **************
# rPT2 -0.55935433 0.00000000 -0.54895574 **************
#
# E+PT2 -154.43093364 0.00000000 -154.35780022 **************
# E+rPT2 -154.21907621 0.00000000 -154.18841479 **************
# Excit. (au) 0.00000000 0.00000000 0.07313342 **************
# Excit. (eV) 0.00000000 0.00000000 1.99006245 **************
# ============ ============================= =============================
N_det = 5241
N_states = 2
N_sop = 2621
* State 1
< S^2 > = 3.368151366646074E-012
E = -153.659721877223
Variance = 2.48025290469291
PT norm = 0.615429556527908
PT2 = -0.771211762665453
rPT2 = -0.559354330432313
E+PT2 = -154.430933639888 +/- 0.000000000000000E+000
E+rPT2 = -154.219076207655 +/- 0.000000000000000E+000
* State 2
< S^2 > = 7.859179056642328E-012
E = -153.639459044797
Variance = 2.42127609653653
PT norm = 0.555481196699622
PT2 = -0.718341176803927
rPT2 = -0.548955743869384
E+PT2 = -154.357800221601 +/- 3.402823466385289E+038
E+rPT2 = -154.188414788666 +/- 2.600434929203016E+038
-----
Variational Energy difference (au | eV)
Delta E = 2.026283242636850E-002 0.551379970230271
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.313341828789466E-002 1.99006245276659
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.066141898929686E-002 0.834340033703090
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.732843 s ] [ CPU TIME: 33285.163266 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.303773340297
Vee = 149.756923101498
Vecp = 0.000000000000000E+000
T = 153.437308754532
State 2
---------
Vnn = 99.4498196070447
Ven = -556.214675034943
Vee = 149.713987772392
Vecp = 0.000000000000000E+000
T = 153.411408610710
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.034499 s ] [ CPU TIME: 33302.885999 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.037435 s ] [ CPU TIME: 33303.084938 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.040463 s ] [ CPU TIME: 33303.291870 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.056676 s ] [ CPU TIME: 33304.408470 s ] <<<<< ..
* Number of unique alpha determinants 3981
* Number of unique beta determinants 3981
.. >>>>> [ RES MEM : 18.299332 GB ] [ VIRT MEM : 24.854939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.496511 s ] [ CPU TIME: 33335.981099 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12656
* Number of threads for diagonalization 72
* Memory(Gb) 0.3507783263921738E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6597282077 0.000004 0.166E+00 -153.6394718263 0.000008 0.928E-01
2 -153.7916542306 0.001198 0.905E-02 -153.7370327985 0.000049 0.112E-01
3 -153.8003977113 0.000329 0.343E-03 -153.7433249579 0.000004 0.435E-03
4 -153.8008011826 0.000105 0.189E-04 -153.7437807554 0.000004 0.163E-04
5 -153.8008208342 0.000018 0.216E-05 -153.7437988857 0.000001 0.377E-05
6 -153.8008231610 0.000001 0.247E-06 -153.7437996771 0.000000 0.336E-06
7 -153.8008234714 0.000000 0.178E-07 -153.7437997978 0.000000 0.137E-06
8 -153.8008234859 0.000000 0.710E-09 -153.7437998050 0.000000 0.497E-08
9 -153.8008234866 0.000000 0.331E-10 -153.7437998061 0.000000 0.147E-09
10 -153.8008234866 -0.000000 0.826E-12 -153.7437998063 0.000000 0.807E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.309875 GB ] [ VIRT MEM : 24.868408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.675745 s ] [ CPU TIME: 33636.110714 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.305889 GB ] [ VIRT MEM : 24.862743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.676804 s ] [ CPU TIME: 33636.187181 s ] <<<<< ..
* Energy of state 1 -153.8008234865925
* S^2 of state 1 -0.9028604407514340E-11
* Energy of state 2 -153.7437998062580
* S^2 of state 2 0.2761622272460562E-11
* Saved determinants 12656
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.038243 0.9631660
# Total weight 2.237473 0.9631660
.. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 506.023175 s ] [ CPU TIME: 33675.288646 s ] <<<<< ..
* Number of generators 8874
.. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 506.023452 s ] [ CPU TIME: 33675.298745 s ] <<<<< ..
* Number of selectors 8874
* Number of comb teeth 73
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8008234865925
* PT2 Energy denominator -153.7437998062580
.. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 506.049210 s ] [ CPU TIME: 33676.221539 s ] <<<<< ..
* Number of generators 6146
.. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 506.049472 s ] [ CPU TIME: 33676.231045 s ] <<<<< ..
* Number of selectors 6146
* Number of comb teeth 51
* pt2_n_tasks_max 1
* Number of tasks 6146
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3866643138974905
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3455913661 0.369E-03 2.2061198005 0.1750326959 369.5465
103 -154.3458216811 0.353E-04 2.2056848272 0.1751602162 371.8785
104 -154.3458213188 0.349E-04 2.2056921084 0.1751597997 374.5724
105 -154.3458224411 0.346E-04 2.2056938425 0.1751603167 389.6981
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 895.813357 s ] [ CPU TIME: 61594.491071 s ] <<<<< ..
* Number of generators 2731
.. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 895.813645 s ] [ CPU TIME: 61594.512737 s ] <<<<< ..
* Number of selectors 2731
* Number of comb teeth 46
* pt2_n_tasks_max 1
* Number of tasks 2731
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3864953457191587
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3055320277 0.324E-03 2.2076562969 0.1871398344 760.6336
1211 -154.3057732128 0.00 2.2093961908 0.1871592822 760.6816
========== ================= =========== =============== =============== =================
n_d = 17898
Using pt2-matching weight in selection
# PT2 weight 1.038243 0.9631660
# Total weight 2.237473 0.9631660
.. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1656.578165 s ] [ CPU TIME: 116153.240479 s ] <<<<< ..
* Number of generators 8874
.. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1656.578470 s ] [ CPU TIME: 116153.262539 s ] <<<<< ..
* Number of selectors 8874
* Number of comb teeth 73
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9964671 1.003546
# Total weight 2.147444 1.003546
* Correlation ratio 0.2581338239597787
Summary at N_det = 12656
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80082349 -153.74379981
# Excit. (au) 0.00000000 0.05702368
# Excit. (eV) 0.00000000 1.55169398
# PT2 -0.54498434 0.00002917 -0.56197341 0.00000000
# rPT2 -0.46375488 0.00002482 -0.47337658 0.00000000
#
# E+PT2 -154.34580783 0.00002917 -154.30577321 0.00000000
# E+rPT2 -154.26457837 0.00002482 -154.21717639 0.00000000
# Excit. (au) 0.00000000 0.00004125 0.04003462 0.00002917
# Excit. (eV) 0.00000000 0.00112240 1.08939785 0.00079366
# ============ ============================= =============================
N_det = 12656
N_states = 2
N_sop = 3924
* State 1
< S^2 > = -9.028604407514340E-012
E = -153.800823486593
Variance = 2.20563536066684
PT norm = 0.418516452464331
PT2 = -0.544984343301651
rPT2 = -0.463754883241484
E+PT2 = -154.345807829894 +/- 2.916645111387141E-005
E+rPT2 = -154.264578369834 +/- 2.481921599607342E-005
* State 2
< S^2 > = 2.761622272460562E-012
E = -153.743799806258
Variance = 2.20939619079480
PT norm = 0.432619095997692
PT2 = -0.561973406505741
rPT2 = -0.473376584693811
E+PT2 = -154.305773212764 +/- 0.000000000000000E+000
E+rPT2 = -154.217176390952 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.702368033450966E-002 1.55169398352950
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.003461713041978E-002 1.08939784611876
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.740197888216358E-002 1.28987404894546
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.483825951670
Vee = 149.626364305189
Vecp = 0.000000000000000E+000
T = 153.606818552843
State 2
---------
Vnn = 99.4498196070447
Ven = -556.184753419984
Vee = 149.475312667416
Vecp = 0.000000000000000E+000
T = 153.515821339265
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5594 -154.48531029
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5490 -154.39731956 0.08799074 2.39435083
=========== =================== =================== ===================
* Number of unique alpha determinants 7120
* Number of unique beta determinants 7120
.. >>>>> [ RES MEM : 18.692005 GB ] [ VIRT MEM : 25.173382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1657.593321 s ] [ CPU TIME: 116224.244270 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 30557
* Number of threads for diagonalization 72
* Memory(Gb) 0.7314296439290047E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8008266359 0.000002 0.344E-01 -153.7438102592 0.000008 0.328E-01
2 -153.8666842223 0.000009 0.200E-02 -153.8092699824 0.000007 0.105E-02
3 -153.8677818180 0.000002 0.246E-03 -153.8099609122 0.000001 0.142E-03
4 -153.8679244868 0.000000 0.650E-05 -153.8100257582 0.000000 0.323E-05
5 -153.8679331039 0.000000 0.271E-06 -153.8100294220 0.000000 0.165E-06
6 -153.8679334948 0.000000 0.920E-08 -153.8100296248 0.000000 0.104E-07
7 -153.8679335088 0.000000 0.284E-09 -153.8100296377 0.000000 0.723E-09
8 -153.8679335092 0.000000 0.140E-10 -153.8100296386 0.000000 0.339E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.732517 GB ] [ VIRT MEM : 25.211483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1664.781983 s ] [ CPU TIME: 116735.762169 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.720406 GB ] [ VIRT MEM : 25.190968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1664.783982 s ] [ CPU TIME: 116735.902508 s ] <<<<< ..
* Energy of state 1 -153.8679335092009
* S^2 of state 1 0.3674700884937822E-10
* Energy of state 2 -153.8100296385805
* S^2 of state 2 0.3777298450999421E-11
* Saved determinants 30557
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9964671 1.003546
# Total weight 2.134408 1.003546
.. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1665.797294 s ] [ CPU TIME: 116775.278476 s ] <<<<< ..
* Number of generators 26677
.. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1665.797650 s ] [ CPU TIME: 116775.304251 s ] <<<<< ..
* Number of selectors 26677
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.8679335092009
* PT2 Energy denominator -153.8100296385805
.. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1665.832714 s ] [ CPU TIME: 116777.805700 s ] <<<<< ..
* Number of generators 19286
.. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1665.833042 s ] [ CPU TIME: 116777.829916 s ] <<<<< ..
* Number of selectors 19286
* Number of comb teeth 77
* pt2_n_tasks_max 2
* Number of tasks 19592
* Number of fragmented tasks 306
* Number of threads for PT2 72
* Memory (Gb) 0.8181774661689997
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3337166506 0.641E-03 2.0472443335 0.1330552191 376.3648
19 -154.3340270636 0.253E-03 2.0486949949 0.1331233540 378.2185
20 -154.3339635896 0.217E-03 2.0484828560 0.1331014390 410.3283
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2076.374060 s ] [ CPU TIME: 146227.618908 s ] <<<<< ..
* Number of generators 7422
.. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2076.385994 s ] [ CPU TIME: 146228.464707 s ] <<<<< ..
* Number of selectors 7422
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 7422
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8175524172931909
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2885090440 0.717E-03 2.0398051893 0.1437470195 1096.2811
2114 -154.2893170734 0.00 2.0445726920 0.1439174382 1096.3389
========== ================= =========== =============== =============== =================
n_d = 43214
Using pt2-matching weight in selection
# PT2 weight 0.9964671 1.003546
# Total weight 2.134408 1.003546
.. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3172.840446 s ] [ CPU TIME: 224765.311912 s ] <<<<< ..
* Number of generators 26677
.. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3172.840797 s ] [ CPU TIME: 224765.336834 s ] <<<<< ..
* Number of selectors 26677
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 0.9601289 1.041527
# Total weight 2.056573 1.041527
* Correlation ratio 0.3571300285144800
Summary at N_det = 30557
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.86793351 -153.81002964
# Excit. (au) 0.00000000 0.05790387
# Excit. (eV) 0.00000000 1.57564519
# PT2 -0.46601748 0.00017207 -0.47928743 0.00000000
# rPT2 -0.41127702 0.00015186 -0.41898779 0.00000000
#
# E+PT2 -154.33395099 0.00017207 -154.28931707 0.00000000
# E+rPT2 -154.27921053 0.00015186 -154.22901742 0.00000000
# Excit. (au) 0.00000000 0.00024335 0.04463391 0.00017207
# Excit. (eV) 0.00000000 0.00662190 1.21455109 0.00468239
# ============ ============================= =============================
N_det = 30557
N_states = 2
N_sop = 6415
* State 1
< S^2 > = 3.674700884937822E-011
E = -153.867933509201
Variance = 2.04834798960435
PT norm = 0.364827026743272
PT2 = -0.466017476526258
rPT2 = -0.411277015920141
E+PT2 = -154.333950985727 +/- 1.720745950338774E-004
E+rPT2 = -154.279210525121 +/- 1.518619569564839E-004
* State 2
< S^2 > = 3.777298450999421E-012
E = -153.810029638581
Variance = 2.04457269195548
PT norm = 0.379364518906672
PT2 = -0.479287434839227
rPT2 = -0.418987786033919
E+PT2 = -154.289317073420 +/- 0.000000000000000E+000
E+rPT2 = -154.229017424614 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.790387062032210E-002 1.57564519051657
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.463391230735281E-002 1.21455109144874
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.019310050656145E-002 1.36582436654108
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.445528237346
Vee = 149.484598334779
Vecp = 0.000000000000000E+000
T = 153.643176786322
State 2
---------
Vnn = 99.4498196070447
Ven = -556.202561726784
Vee = 149.367904343203
Vecp = 0.000000000000000E+000
T = 153.574808137956
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4638 -154.39388495
-0.5594 -154.45252863
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4734 -154.32023563 0.07364932 2.00410088
-0.5490 -154.36367929 0.08884935 2.41771481
=========== =================== =================== ===================
* Number of unique alpha determinants 13945
* Number of unique beta determinants 13945
.. >>>>> [ RES MEM : 19.288128 GB ] [ VIRT MEM : 25.532303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3175.596350 s ] [ CPU TIME: 224912.917671 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 73776
* Number of threads for diagonalization 72
* Memory(Gb) 0.1616059020161629
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8679341437 0.000000 0.240E-01 -153.8100316834 0.000001 0.322E-01
2 -153.9295420547 0.000005 0.180E-02 -153.8868878777 0.000006 0.182E-02
3 -153.9303301179 0.000002 0.127E-03 -153.8878499578 0.000001 0.156E-03
4 -153.9304632536 0.000000 0.593E-05 -153.8879832523 0.000000 0.841E-05
5 -153.9304721013 0.000000 0.276E-06 -153.8879951113 0.000000 0.403E-06
6 -153.9304725296 0.000000 0.161E-07 -153.8879957585 0.000000 0.153E-07
7 -153.9304725520 0.000000 0.931E-09 -153.8879957801 0.000000 0.571E-09
8 -153.9304725533 0.000000 0.134E-09 -153.8879957809 0.000000 0.326E-10
9 -153.9304725535 0.000000 0.135E-10 -153.8879957809 0.000000 0.153E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 19.360176 GB ] [ VIRT MEM : 25.620342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3199.111998 s ] [ CPU TIME: 226160.056094 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.327179 GB ] [ VIRT MEM : 25.570530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3199.117046 s ] [ CPU TIME: 226160.404183 s ] <<<<< ..
* Energy of state 1 -153.9304725534990
* S^2 of state 1 0.2998098917437398E-10
* Energy of state 2 -153.8879957809043
* S^2 of state 2 0.9347309816203977E-12
* Saved determinants 73776
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9601289 1.041527
# Total weight 2.029324 1.041527
.. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3201.229935 s ] [ CPU TIME: 226222.096586 s ] <<<<< ..
* Number of generators 69556
.. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3201.230388 s ] [ CPU TIME: 226222.129967 s ] <<<<< ..
* Number of selectors 69556
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -153.9304725534990
* PT2 Energy denominator -153.8879957809043
.. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3201.299619 s ] [ CPU TIME: 226227.101103 s ] <<<<< ..
* Number of generators 49448
.. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3201.300011 s ] [ CPU TIME: 226227.130079 s ] <<<<< ..
* Number of selectors 49448
* Number of comb teeth 95
* pt2_n_tasks_max 5
* Number of tasks 59407
* Number of fragmented tasks 8558
* Number of threads for PT2 72
* Memory (Gb) 1.859938341975212
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3291885694 0.290E-02 1.8718582060 0.1050365086 319.6903
4 -154.3287285531 0.210E-02 1.8691374440 0.1049312169 360.1234
5 -154.3285099269 0.159E-02 1.8683049414 0.1048568872 404.6964
6 -154.3284520141 0.126E-02 1.8678848231 0.1048545587 463.8371
7 -154.3282984474 0.106E-02 1.8672909881 0.1048147869 474.2976
8 -154.3284586578 0.929E-03 1.8679745061 0.1048546711 530.7271
9 -154.3283761553 0.811E-03 1.8676037181 0.1048311332 565.2368
12 -154.3283569187 0.600E-03 1.8676476920 0.1048206385 682.9501
17 -154.3288212181 0.542E-03 1.8704230720 0.1049109483 698.3858
19 -154.3288199619 0.480E-03 1.8704915373 0.1049111768 741.6359
20 -154.3287745844 0.458E-03 1.8703413083 0.1048968967 774.4203
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3976.077032 s ] [ CPU TIME: 281816.330041 s ] <<<<< ..
* Number of generators 20188
.. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3976.077364 s ] [ CPU TIME: 281816.354412 s ] <<<<< ..
* Number of selectors 20188
* Number of comb teeth 96
* pt2_n_tasks_max 3
* Number of tasks 21028
* Number of fragmented tasks 420
* Number of threads for PT2 72
* Memory (Gb) 1.858415099829435
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2792976298 0.667E-03 1.8250855855 0.1051732047 622.8492
35 -154.2798728124 0.149E-03 1.8271735288 0.1052997660 625.1821
36 -154.2798267820 0.152E-03 1.8268701122 0.1052914371 627.0310
37 -154.2798535023 0.150E-03 1.8271449365 0.1052927960 636.4301
39 -154.2797661410 0.155E-03 1.8264271523 0.1052826754 645.5114
40 -154.2797790125 0.152E-03 1.8265057849 0.1052845568 656.9136
========== ================= =========== =============== =============== =================
n_d = 104335
Using pt2-matching weight in selection
# PT2 weight 0.9601289 1.041527
# Total weight 2.029324 1.041527
.. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4653.937249 s ] [ CPU TIME: 330436.513898 s ] <<<<< ..
* Number of generators 69556
.. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4653.937698 s ] [ CPU TIME: 330436.547163 s ] <<<<< ..
* Number of selectors 69556
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 0.9564233 1.045562
# Total weight 2.021492 1.045562
* Correlation ratio 0.4466864733350417
Summary at N_det = 73776
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.93047255 -153.88799578
# Excit. (au) 0.00000000 0.04247677
# Excit. (eV) 0.00000000 1.15585231
# PT2 -0.39829013 0.00041170 -0.39178323 0.00015176
# rPT2 -0.36048038 0.00037262 -0.35446368 0.00013730
#
# E+PT2 -154.32876269 0.00041170 -154.27977901 0.00015176
# E+rPT2 -154.29095294 0.00037262 -154.24245946 0.00013730
# Excit. (au) 0.00000000 0.00058224 0.04898367 0.00043878
# Excit. (eV) 0.00000000 0.01584343 1.33291417 0.01193984
# ============ ============================= =============================
N_det = 73776
N_states = 2
N_sop = 12259
* State 1
< S^2 > = 2.998098917437398E-011
E = -153.930472553499
Variance = 1.87043424364601
PT norm = 0.323862814805057
PT2 = -0.398290132767896
rPT2 = -0.360480382605692
E+PT2 = -154.328762686267 +/- 4.117024193424603E-004
E+rPT2 = -154.290952936105 +/- 3.726194385306188E-004
* State 2
< S^2 > = 9.347309816203977E-013
E = -153.887995780904
Variance = 1.82650578490176
PT norm = 0.324475818549494
PT2 = -0.391783231639836
rPT2 = -0.354463680163810
E+PT2 = -154.279779012544 +/- 1.517554648052231E-004
E+rPT2 = -154.242459461068 +/- 1.372999051406046E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.247677259473903E-002 1.15585230711809
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.898367372279927E-002 1.33291417461951
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.849347503662216E-002 1.31957518373689
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.319637112352
Vee = 149.284183997567
Vecp = 0.000000000000000E+000
T = 153.655160954241
State 2
---------
Vnn = 99.4498196070447
Ven = -556.220773061491
Vee = 149.244045720390
Vecp = 0.000000000000000E+000
T = 153.638911953152
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4113 -154.37428344
-0.4638 -154.38347685
-0.5594 -154.42734970
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4190 -154.31630339 0.05798004 1.57771791
-0.4734 -154.31786241 0.06561444 1.78546056
-0.5490 -154.34280624 0.08454346 2.30054573
=========== =================== =================== ===================
* Number of unique beta determinants 29640
* Number of unique alpha determinants 29640
.. >>>>> [ RES MEM : 20.872318 GB ] [ VIRT MEM : 26.629635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4660.917346 s ] [ CPU TIME: 330936.829027 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 178121
* Number of threads for diagonalization 72
* Memory(Gb) 0.3716124184429646
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9304728903 0.000000 0.237E-01 -153.8879968864 0.000001 0.285E-01
2 -154.0006407527 0.000004 0.177E-02 -153.9709683224 0.000003 0.166E-02
3 -154.0015339189 0.000001 0.126E-03 -153.9719053484 0.000000 0.114E-03
4 -154.0016907890 0.000000 0.703E-05 -153.9720313247 0.000000 0.578E-05
5 -154.0017023242 0.000000 0.390E-06 -153.9720408455 0.000000 0.295E-06
6 -154.0017029192 0.000000 0.243E-07 -153.9720413465 0.000000 0.167E-07
7 -154.0017029569 0.000000 0.115E-08 -153.9720413702 0.000000 0.558E-09
8 -154.0017029588 0.000000 0.102E-09 -153.9720413712 0.000000 0.297E-10
9 -154.0017029590 0.000000 0.115E-10 -153.9720413712 0.000000 0.216E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 21.150337 GB ] [ VIRT MEM : 26.961460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4720.682600 s ] [ CPU TIME: 335219.356829 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.070782 GB ] [ VIRT MEM : 26.841335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4720.692930 s ] [ CPU TIME: 335220.099581 s ] <<<<< ..
* Energy of state 1 -154.0017029589559
* S^2 of state 1 0.4714396569425734E-10
* Energy of state 2 -153.9720413712083
* S^2 of state 2 0.4776689737693982E-11
* Saved determinants 178121
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9564233 1.045562
# Total weight 1.999449 1.045562
.. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4726.222333 s ] [ CPU TIME: 335320.385175 s ] <<<<< ..
* Number of generators 173087
.. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4726.223021 s ] [ CPU TIME: 335320.434438 s ] <<<<< ..
* Number of selectors 173087
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.0017029589559
* PT2 Energy denominator -153.9720413712083
.. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4726.430970 s ] [ CPU TIME: 335335.161011 s ] <<<<< ..
* Number of generators 122136
.. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4726.431534 s ] [ CPU TIME: 335335.201876 s ] <<<<< ..
* Number of selectors 122136
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 165404
* Number of fragmented tasks 17569
* Number of threads for PT2 72
* Memory (Gb) 4.375115836858749
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3257111684 0.201E-02 1.6369265160 0.0782160637 759.8283
4 -154.3258885958 0.135E-02 1.6365443057 0.0783083122 831.2624
8 -154.3258536818 0.698E-03 1.6385801628 0.0782143137 869.3273
9 -154.3255269246 0.729E-03 1.6373668141 0.0781259620 978.2444
12 -154.3255151472 0.554E-03 1.6370982572 0.0781188600 1033.0096
13 -154.3253894141 0.525E-03 1.6360340103 0.0781063225 1095.8213
15 -154.3257737994 0.510E-03 1.6380721230 0.0781930653 1211.3223
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5996.419753 s ] [ CPU TIME: 426446.890715 s ] <<<<< ..
* Number of generators 51170
.. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5996.420171 s ] [ CPU TIME: 426446.921300 s ] <<<<< ..
* Number of selectors 51170
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 65523
* Number of fragmented tasks 11433
* Number of threads for PT2 72
* Memory (Gb) 4.371338806673885
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2771343568 0.153E-02 1.5590972222 0.0735084821 634.6588
18 -154.2769095930 0.314E-03 1.5587622289 0.0734125954 678.9568
19 -154.2769511464 0.299E-03 1.5591320236 0.0734124789 685.4290
20 -154.2768183738 0.324E-03 1.5583643709 0.0733881709 707.5180
22 -154.2769366067 0.307E-03 1.5592688413 0.0734059859 763.1929
========== ================= =========== =============== =============== =================
n_d = 251901
Using pt2-matching weight in selection
# PT2 weight 0.9564233 1.045562
# Total weight 1.999449 1.045562
.. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6760.415842 s ] [ CPU TIME: 481263.893914 s ] <<<<< ..
* Number of generators 173087
.. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6760.416534 s ] [ CPU TIME: 481263.944961 s ] <<<<< ..
* Number of selectors 173087
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.115469 0.8964838
# Total weight 2.331942 0.8964838
* Correlation ratio 0.5465238089495073
Summary at N_det = 178121
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.00170296 -153.97204137
# Excit. (au) 0.00000000 0.02966159
# Excit. (eV) 0.00000000 0.80713323
# PT2 -0.32407055 0.00051965 -0.30494259 0.00028656
# rPT2 -0.30057060 0.00048197 -0.28408891 0.00026696
#
# E+PT2 -154.32577351 0.00051965 -154.27698396 0.00028656
# E+rPT2 -154.30227356 0.00048197 -154.25613028 0.00026696
# Excit. (au) 0.00000000 0.00073490 0.04878955 0.00059343
# Excit. (eV) 0.00000000 0.01999773 1.32763182 0.01614800
# ============ ============================= =============================
N_det = 178121
N_states = 2
N_sop = 25056
* State 1
< S^2 > = 4.714396569425734E-011
E = -154.001702958956
Variance = 1.63829920378122
PT norm = 0.279614841615023
PT2 = -0.324070552430454
rPT2 = -0.300570602302350
E+PT2 = -154.325773511386 +/- 5.196548230807048E-004
E+rPT2 = -154.302273561258 +/- 4.819720952467847E-004
* State 2
< S^2 > = 4.776689737693982E-012
E = -153.972041371208
Variance = 1.55966287627070
PT norm = 0.270934459432258
PT2 = -0.304942589352509
rPT2 = -0.284088906440987
E+PT2 = -154.276983960561 +/- 2.865578917654403E-004
E+rPT2 = -154.256130277649 +/- 2.669614574878962E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.966158774754035E-002 0.807133229209282
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.878955082548525E-002 1.32763181946354
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.614328360889886E-002 1.25562319261411
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.275806640266
Vee = 149.110708204411
Vecp = 0.000000000000000E+000
T = 153.713575869855
State 2
---------
Vnn = 99.4498196070447
Ven = -556.305425800302
Vee = 149.162280316797
Vecp = 0.000000000000000E+000
T = 153.721284505251
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3605 -154.35906975
-0.4113 -154.36507188
-0.4638 -154.37272200
-0.5594 -154.40492163
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3545 -154.31131663 0.04775311 1.29942895
-0.4190 -154.31335041 0.05172147 1.40741345
-0.4734 -154.31494781 0.05777419 1.57211646
-0.5490 -154.33004478 0.07487686 2.03750383
=========== =================== =================== ===================
* Number of unique beta determinants 65463
* Number of unique alpha determinants 65463
.. >>>>> [ RES MEM : 24.203667 GB ] [ VIRT MEM : 29.174786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6790.866187 s ] [ CPU TIME: 483420.463575 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 430035
* Number of threads for diagonalization 72
* Memory(Gb) 0.8691791743040085
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0017034220 0.000000 0.221E-01 -153.9720417871 0.000000 0.241E-01
2 -154.0781634287 0.000003 0.151E-02 -154.0546988153 0.000002 0.143E-02
3 -154.0790366184 0.000001 0.937E-04 -154.0555872113 0.000000 0.829E-04
4 -154.0791788925 0.000000 0.483E-05 -154.0556980094 0.000000 0.355E-05
5 -154.0791880176 0.000000 0.342E-06 -154.0557048643 0.000000 0.239E-06
6 -154.0791885400 0.000000 0.189E-07 -154.0557052661 0.000000 0.142E-07
7 -154.0791885738 0.000000 0.103E-08 -154.0557052886 0.000000 0.500E-09
8 -154.0791885756 0.000000 0.764E-10 -154.0557052896 0.000000 0.251E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 24.570740 GB ] [ VIRT MEM : 29.760593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7031.668084 s ] [ CPU TIME: 500430.584905 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.205460 GB ] [ VIRT MEM : 29.279625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7031.713182 s ] [ CPU TIME: 500433.824460 s ] <<<<< ..
* Energy of state 1 -154.0791885756422
* S^2 of state 1 0.4659496784919985E-09
* Energy of state 2 -154.0557052896356
* S^2 of state 2 0.9378786381925905E-11
* Saved determinants 430035
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.115469 0.8964838
# Total weight 2.315842 0.8964838
.. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7042.567754 s ] [ CPU TIME: 500609.851473 s ] <<<<< ..
* Number of generators 422827
.. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7042.569023 s ] [ CPU TIME: 500609.943116 s ] <<<<< ..
* Number of selectors 422827
* Number of comb teeth 100
* pt2_n_tasks_max 43
* PT2 Energy denominator -154.0791885756422
* PT2 Energy denominator -154.0557052896356
.. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7043.054012 s ] [ CPU TIME: 500641.681978 s ] <<<<< ..
* Number of generators 301520
.. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7043.054999 s ] [ CPU TIME: 500641.753366 s ] <<<<< ..
* Number of selectors 301520
* Number of comb teeth 100
* pt2_n_tasks_max 31
* Number of tasks 472082
* Number of fragmented tasks 34717
* Number of threads for PT2 72
* Memory (Gb) 10.44750289767981
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3267046844 0.114E-02 1.3549052199 0.0544266842 1075.0455
4 -154.3274357815 0.107E-02 1.3563511359 0.0546298087 1105.9105
5 -154.3271938668 0.957E-03 1.3571564030 0.0545334354 1241.4586
6 -154.3277469083 0.966E-03 1.3591317514 0.0546960019 1468.4644
7 -154.3273533302 0.828E-03 1.3564698591 0.0546358841 1473.6075
9 -154.3274091975 0.629E-03 1.3575892061 0.0546263714 1564.6965
10 -154.3276606825 0.617E-03 1.3586868438 0.0546800574 1635.7585
11 -154.3275614887 0.609E-03 1.3585329446 0.0546578472 1920.4562
12 -154.3278473724 0.627E-03 1.3598148791 0.0547297167 2058.5426
15 -154.3277281777 0.518E-03 1.3599094853 0.0546811638 2588.0635
24 -154.3279337812 0.365E-03 1.3614277068 0.0546938978 2882.7375
25 -154.3278227234 0.341E-03 1.3609338241 0.0546677307 2884.6325
27 -154.3276653968 0.338E-03 1.3597947553 0.0546459405 3031.2942
31 -154.3279413389 0.333E-03 1.3616942494 0.0546933392 3062.0169
33 -154.3279891158 0.315E-03 1.3617902476 0.0547088932 3148.9062
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10194.213937 s ] [ CPU TIME: 726675.837728 s ] <<<<< ..
* Number of generators 121911
.. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10194.218031 s ] [ CPU TIME: 726676.128201 s ] <<<<< ..
* Number of selectors 121911
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 179735
* Number of fragmented tasks 22837
* Number of threads for PT2 72
* Memory (Gb) 10.43793265882879
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2811602385 0.279E-02 1.2653854760 0.0485359374 689.8101
7 -154.2810351223 0.807E-03 1.2685965785 0.0484719159 836.7414
12 -154.2798809494 0.755E-03 1.2604359423 0.0482761403 886.8861
14 -154.2799018880 0.653E-03 1.2590723329 0.0483195996 990.6641
15 -154.2799674548 0.598E-03 1.2602613647 0.0483059919 1020.8032
17 -154.2799280354 0.532E-03 1.2593326818 0.0483238170 1054.0652
18 -154.2803129335 0.635E-03 1.2625857761 0.0483754317 1316.2567
24 -154.2802536892 0.557E-03 1.2634849475 0.0483229513 1423.6004
27 -154.2802505803 0.499E-03 1.2630723489 0.0483211130 1498.6792
28 -154.2803389606 0.489E-03 1.2634810018 0.0483424281 1626.2511
31 -154.2803783855 0.452E-03 1.2637455837 0.0483553545 1638.7445
33 -154.2802860515 0.440E-03 1.2627942359 0.0483524352 1827.7161
39 -154.2801468798 0.319E-03 1.2620879069 0.0483103028 1839.2264
40 -154.2801645547 0.311E-03 1.2622795115 0.0483135953 1882.4063
41 -154.2801594676 0.304E-03 1.2621447112 0.0483145816 1896.0415
42 -154.2801450113 0.297E-03 1.2619605717 0.0483155010 1987.4738
========== ================= =========== =============== =============== =================
n_d = 608161
Using pt2-matching weight in selection
# PT2 weight 1.115469 0.8964838
# Total weight 2.315842 0.8964838
.. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12183.753960 s ] [ CPU TIME: 869367.021702 s ] <<<<< ..
* Number of generators 422827
.. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12183.755287 s ] [ CPU TIME: 869367.117654 s ] <<<<< ..
* Number of selectors 422827
* Number of comb teeth 100
* pt2_n_tasks_max 43
Using pt2-matching weight in selection
# PT2 weight 1.405229 0.7116280
# Total weight 2.917417 0.7116280
* Correlation ratio 0.6508489842408406
Summary at N_det = 430035
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.07918858 -154.05570529
# Excit. (au) 0.00000000 0.02348329
# Excit. (eV) 0.00000000 0.63901301
# PT2 -0.24880054 0.00031484 -0.22443972 0.00029660
# rPT2 -0.23589499 0.00029851 -0.21409559 0.00028293
#
# E+PT2 -154.32798912 0.00031484 -154.28014501 0.00029660
# E+rPT2 -154.31508356 0.00029851 -154.26980088 0.00028293
# Excit. (au) 0.00000000 0.00044525 0.04784410 0.00043255
# Excit. (eV) 0.00000000 0.01211597 1.30190490 0.01177019
# ============ ============================= =============================
N_det = 430035
N_states = 2
N_sop = 54033
* State 1
< S^2 > = 4.659496784919985E-010
E = -154.079188575642
Variance = 1.36179024756592
PT norm = 0.233899322872563
PT2 = -0.248800540142645
rPT2 = -0.235894986509773
E+PT2 = -154.327989115785 +/- 3.148418958473846E-004
E+rPT2 = -154.315083562152 +/- 2.985107055276052E-004
* State 2
< S^2 > = 9.378786381925905E-012
E = -154.055705289636
Variance = 1.26196057167977
PT norm = 0.219807872905178
PT2 = -0.224439721636355
rPT2 = -0.214095586132386
E+PT2 = -154.280145011272 +/- 2.965989003009324E-004
E+rPT2 = -154.269800875768 +/- 2.829290418967589E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.348328600658078E-002 0.639013009966347
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.784410451287091E-002 1.30190490484792
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.528268638398458E-002 1.23220514017856
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.275797610037
Vee = 148.974396626398
Vecp = 0.000000000000000E+000
T = 153.772392800952
State 2
---------
Vnn = 99.4498196070447
Ven = -556.434539233006
Vee = 149.116500468592
Vecp = 0.000000000000000E+000
T = 153.812513867733
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3006 -154.36180619
-0.3605 -154.36069640
-0.4113 -154.36312916
-0.4638 -154.36776250
-0.5594 -154.38961836
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2841 -154.31161650 0.05018969 1.36573154
-0.3545 -154.31149072 0.04920568 1.33895515
-0.4190 -154.31245467 0.05067449 1.37892365
-0.4734 -154.31352614 0.05423636 1.47584711
-0.5490 -154.32294069 0.06667767 1.81439259
=========== =================== =================== ===================
* Number of unique beta determinants 150477
* Number of unique alpha determinants 150477
.. >>>>> [ RES MEM : 28.060238 GB ] [ VIRT MEM : 32.280487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12341.516966 s ] [ CPU TIME: 880399.159973 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1038197
* Number of threads for diagonalization 72
* Memory(Gb) 2.063685394823551
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0791887441 0.000000 0.192E-01 -154.0557056761 0.000000 0.161E-01
2 -154.1560746703 0.000003 0.108E-02 -154.1196997136 0.000001 0.767E-03
3 -154.1568503288 0.000001 0.709E-04 -154.1202457267 0.000000 0.516E-04
4 -154.1569635880 0.000000 0.424E-05 -154.1203170585 0.000000 0.172E-05
5 -154.1569715245 0.000000 0.438E-06 -154.1203206399 0.000000 0.156E-06
6 -154.1569722710 0.000000 0.233E-07 -154.1203209001 0.000000 0.106E-07
7 -154.1569723178 0.000000 0.120E-08 -154.1203209180 0.000000 0.403E-09
8 -154.1569723201 0.000000 0.651E-10 -154.1203209189 0.000000 0.201E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 29.026623 GB ] [ VIRT MEM : 33.548740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13581.872686 s ] [ CPU TIME: 966907.811077 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.144894 GB ] [ VIRT MEM : 32.387596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13581.980190 s ] [ CPU TIME: 966914.623439 s ] <<<<< ..
* Energy of state 1 -154.1569723201095
* S^2 of state 1 0.2161499952208044E-09
* Energy of state 2 -154.1203209188576
* S^2 of state 2 0.2118353768977596E-10
* Saved determinants 1038197
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.405229 0.7116280
# Total weight 2.911432 0.7116280
.. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13607.677075 s ] [ CPU TIME: 967278.539487 s ] <<<<< ..
* Number of generators 1025538
.. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13607.679620 s ] [ CPU TIME: 967278.722873 s ] <<<<< ..
* Number of selectors 1025538
* Number of comb teeth 100
* pt2_n_tasks_max 103
* PT2 Energy denominator -154.1569723201095
* PT2 Energy denominator -154.1203209188576
.. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13608.853688 s ] [ CPU TIME: 967334.583076 s ] <<<<< ..
* Number of generators 780045
.. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13608.855777 s ] [ CPU TIME: 967334.733791 s ] <<<<< ..
* Number of selectors 780045
* Number of comb teeth 100
* pt2_n_tasks_max 79
* Number of tasks 1345459
* Number of fragmented tasks 63419
* Number of threads for PT2 72
* Memory (Gb) 25.10967027824372
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3335982284 0.117E-02 1.0508018730 0.0353528706 2247.6341
4 -154.3324590602 0.151E-02 1.0483506853 0.0350319787 2501.2551
5 -154.3326158839 0.116E-02 1.0475537273 0.0350728522 2617.9351
6 -154.3327828608 0.961E-03 1.0461831274 0.0351649064 2977.4210
8 -154.3328598216 0.735E-03 1.0494653344 0.0351053454 3203.9582
9 -154.3327078106 0.664E-03 1.0486429466 0.0350899357 3781.9232
12 -154.3322002945 0.650E-03 1.0439533006 0.0350290548 3806.3562
13 -154.3322679430 0.601E-03 1.0447617435 0.0350239516 3930.8891
14 -154.3325566312 0.608E-03 1.0462977007 0.0350887192 4298.4793
18 -154.3327083839 0.568E-03 1.0462123421 0.0351452019 4545.0082
19 -154.3329447050 0.588E-03 1.0476445753 0.0351905348 4742.1348
20 -154.3331128176 0.592E-03 1.0477944418 0.0352425318 4981.9235
22 -154.3328827306 0.566E-03 1.0461671794 0.0352020253 5482.6452
28 -154.3331291793 0.507E-03 1.0476684562 0.0352428285 5756.0281
29 -154.3331966077 0.494E-03 1.0480872983 0.0352547766 5923.6927
30 -154.3333425362 0.499E-03 1.0487429303 0.0352904925 6171.6912
32 -154.3333321630 0.471E-03 1.0490223192 0.0352788220 6709.9722
36 -154.3332655518 0.458E-03 1.0490639058 0.0352488600 6834.3563
39 -154.3333480961 0.425E-03 1.0492703699 0.0352700150 7261.7630
40 -154.3334787600 0.435E-03 1.0507857251 0.0352843395 7329.2761
43 -154.3334190721 0.403E-03 1.0501824123 0.0352772595 7423.0392
45 -154.3333577325 0.387E-03 1.0493677350 0.0352760714 8406.8861
51 -154.3335409000 0.369E-03 1.0502438046 0.0353178563 8718.2491
58 -154.3332829503 0.334E-03 1.0487411525 0.0352643407 8820.7091
59 -154.3332825557 0.328E-03 1.0485328406 0.0352681948 8825.4480
60 -154.3332895120 0.323E-03 1.0484890792 0.0352713476 9576.7400
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23191.783159 s ] [ CPU TIME: 1654459.690858 s ] <<<<< ..
* Number of generators 247047
.. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23191.784017 s ] [ CPU TIME: 1654459.752327 s ] <<<<< ..
* Number of selectors 247047
* Number of comb teeth 100
* pt2_n_tasks_max 25
* Number of tasks 427823
* Number of fragmented tasks 36869
* Number of threads for PT2 72
* Memory (Gb) 25.08124771598726
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2847383823 0.258E-02 0.9975992299 0.0321420874 848.8712
6 -154.2834137546 0.119E-02 0.9902512546 0.0319230886 982.3155
8 -154.2830757586 0.106E-02 0.9888827884 0.0318529098 1025.8241
9 -154.2830782888 0.927E-03 0.9884487750 0.0318662620 1240.2137
11 -154.2835145362 0.811E-03 0.9918920463 0.0319271799 1250.1481
12 -154.2834144190 0.746E-03 0.9921867683 0.0318899125 1353.6731
14 -154.2834866156 0.687E-03 0.9928251133 0.0318987989 1545.2599
15 -154.2834362624 0.641E-03 0.9933577149 0.0318683504 1936.1430
19 -154.2833466678 0.535E-03 0.9925254475 0.0318814821 2014.4825
24 -154.2835422818 0.495E-03 0.9940565416 0.0319319175 2072.2321
27 -154.2837876437 0.495E-03 0.9950205789 0.0319936097 2635.1781
31 -154.2842949833 0.444E-03 0.9985611135 0.0320655795 2684.5155
35 -154.2842905683 0.377E-03 0.9989425529 0.0320502744 2698.6892
36 -154.2843214597 0.368E-03 0.9991730859 0.0320544762 2735.4781
38 -154.2842466949 0.353E-03 0.9984466949 0.0320480753 2775.1452
39 -154.2843277011 0.353E-03 0.9989983625 0.0320612809 2987.0982
41 -154.2844811746 0.356E-03 1.0006451538 0.0320736766 3073.1461
42 -154.2845949325 0.366E-03 1.0016725302 0.0320873542 3428.2891
45 -154.2846419281 0.355E-03 1.0023978012 0.0320842177 3537.7925
49 -154.2846728180 0.336E-03 1.0034420582 0.0320739688 3652.5251
56 -154.2845640639 0.325E-03 1.0021246359 0.0320699162 3660.5372
57 -154.2845280803 0.321E-03 1.0018801384 0.0320648331 3662.3622
58 -154.2844968569 0.304E-03 1.0014204001 0.0320683802 3760.4423
60 -154.2846017942 0.303E-03 1.0020890648 0.0320863911 3843.5861
========== ================= =========== =============== =============== =================
n_d = 1468232
Using pt2-matching weight in selection
# PT2 weight 1.405229 0.7116280
# Total weight 2.911432 0.7116280
.. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27079.958864 s ] [ CPU TIME: 1932941.475177 s ] <<<<< ..
* Number of generators 1025538
.. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27079.961386 s ] [ CPU TIME: 1932941.658128 s ] <<<<< ..
* Number of selectors 1025538
* Number of comb teeth 100
* pt2_n_tasks_max 103
Using pt2-matching weight in selection
# PT2 weight 1.554301 0.6433759
# Total weight 3.220289 0.6433759
* Correlation ratio 0.7524590016342046
Summary at N_det = 1038197
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15697232 -154.12032092
# Excit. (au) 0.00000000 0.03665140
# Excit. (eV) 0.00000000 0.99733582
# PT2 -0.17624958 0.00030295 -0.16428088 0.00030304
# rPT2 -0.17024948 0.00029264 -0.15917357 0.00029362
#
# E+PT2 -154.33322190 0.00030295 -154.28460179 0.00030304
# E+rPT2 -154.32722180 0.00029264 -154.27949449 0.00029362
# Excit. (au) 0.00000000 0.00042844 0.04862010 0.00042850
# Excit. (eV) 0.00000000 0.01165844 1.32302089 0.01166020
# ============ ============================= =============================
N_det = 1038197
N_states = 2
N_sop = 115330
* State 1
< S^2 > = 2.161499952208044E-010
E = -154.156972320110
Variance = 1.04889797289070
PT norm = 0.187731116903237
PT2 = -0.176249576449719
rPT2 = -0.170249478792424
E+PT2 = -154.333221896559 +/- 3.029525342605477E-004
E+rPT2 = -154.327221798902 +/- 2.926390638528232E-004
* State 2
< S^2 > = 2.118353768977596E-011
E = -154.120320918858
Variance = 1.00208906476470
PT norm = 0.179126745840486
PT2 = -0.164280875300540
rPT2 = -0.159173569888238
E+PT2 = -154.284601794158 +/- 3.030439614195758E-004
E+rPT2 = -154.279494488746 +/- 2.936226696137455E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.665140125193034E-002 0.997335816926009
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.862010240110901E-002 1.32302089117759
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.772731015611953E-002 1.29872676728090
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.347451055342
Vee = 148.886987637884
Vecp = 0.000000000000000E+000
T = 153.853671490304
State 2
---------
Vnn = 99.4498196070447
Ven = -556.551183829917
Vee = 149.093175080665
Vecp = 0.000000000000000E+000
T = 153.887868223350
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2359 -154.35870192
-0.3006 -154.35995285
-0.3605 -154.35994953
-0.4113 -154.36141585
-0.4638 -154.36441509
-0.5594 -154.37916417
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2141 -154.30758827 0.05111365 1.39087385
-0.2841 -154.30954068 0.05041217 1.37178545
-0.3545 -154.31015229 0.04979724 1.35505258
-0.4190 -154.31104443 0.05037142 1.37067666
-0.4734 -154.31196147 0.05245362 1.42733617
-0.5490 -154.31845214 0.06071203 1.65205918
=========== =================== =================== ===================
* Number of unique beta determinants 291953
* Number of unique alpha determinants 291953
.. >>>>> [ RES MEM : 34.944633 GB ] [ VIRT MEM : 39.878590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27683.318551 s ] [ CPU TIME: 1974555.274309 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2102336
* Number of threads for diagonalization 72
* Memory(Gb) 4.120573081076145
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1134297188 0.002086 0.140E-01 -153.8953076217 0.117310 0.232E+00
2 -154.1868020607 0.001258 0.185E-01 -154.1616732493 0.000028 0.922E-03
3 -154.2039609383 0.000265 0.871E-03 -154.1625148783 0.000004 0.792E-04
4 -154.2052365655 0.000041 0.705E-04 -154.1626060731 0.000000 0.312E-05
5 -154.2053602649 0.000015 0.672E-05 -154.1626109760 0.000000 0.120E-06
6 -154.2053738714 0.000012 0.715E-06 -154.1626112053 0.000000 0.561E-08
7 -154.2053750035 0.000007 0.571E-06 -154.1626112162 0.000000 0.303E-09
8 -154.2053753017 0.000000 0.683E-07 -154.1626112167 0.000000 0.156E-10
9 -154.2053754093 0.000000 0.617E-08 -154.1626112168 0.000000 0.823E-12
10 -154.2053754200 0.000000 0.510E-09 -154.1626112168 0.000000 0.495E-13
11 -154.2053754212 0.000000 0.561E-10 -154.1626112168 0.000000 0.259E-14
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 37.109169 GB ] [ VIRT MEM : 42.317257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34272.819095 s ] [ CPU TIME: 2429007.548797 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.041756 GB ] [ VIRT MEM : 39.967148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34273.102117 s ] [ CPU TIME: 2429014.898520 s ] <<<<< ..
* Energy of state 1 -154.2053754212286
* S^2 of state 1 0.2405270928272239E-09
* Energy of state 2 -154.1626112167532
* S^2 of state 2 0.3868369087124923E-11
* Saved determinants 2102336
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.554301 0.6433759
# Total weight 3.231163 0.6433759
.. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34325.123598 s ] [ CPU TIME: 2429692.042992 s ] <<<<< ..
* Number of generators 2078897
.. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34325.128686 s ] [ CPU TIME: 2429692.408981 s ] <<<<< ..
* Number of selectors 2078897
* Number of comb teeth 100
* pt2_n_tasks_max 208
* PT2 Energy denominator -154.2053754212286
* PT2 Energy denominator -154.1626112167532
.. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34327.728497 s ] [ CPU TIME: 2429792.505687 s ] <<<<< ..
* Number of generators 1646446
.. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34327.732268 s ] [ CPU TIME: 2429792.509394 s ] <<<<< ..
* Number of selectors 1646446
* Number of comb teeth 100
* pt2_n_tasks_max 165
* Number of tasks 2949605
* Number of fragmented tasks 90470
* Number of threads for PT2 72
* Memory (Gb) 50.76649508036673
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3388831415 0.253E-02 0.8434469414 0.0248450727 3236.0577
4 -154.3384975528 0.172E-02 0.8364495525 0.0248758502 3724.3789
5 -154.3378473616 0.149E-02 0.8356573194 0.0246872425 4518.6238
6 -154.3371816834 0.139E-02 0.8291721416 0.0246111760 4581.6894
7 -154.3377219246 0.129E-02 0.8313819181 0.0247570941 5382.9607
8 -154.3378623721 0.111E-02 0.8344538940 0.0247424680 5537.6467
9 -154.3380363675 0.940E-03 0.8366066768 0.0247385843 6768.3766
14 -154.3381703690 0.604E-03 0.8370766128 0.0247817405 7130.7387
17 -154.3385859105 0.550E-03 0.8400530699 0.0248604572 8019.5096
19 -154.3385544493 0.519E-03 0.8406220727 0.0248272644 8668.0377
22 -154.3385377188 0.514E-03 0.8403614492 0.0248294272 9313.2784
23 -154.3384588956 0.498E-03 0.8406225912 0.0247959304 9972.1537
27 -154.3386914254 0.446E-03 0.8416907934 0.0248525623 10154.2638
28 -154.3387470008 0.433E-03 0.8418347352 0.0248670523 11975.6646
33 -154.3389492071 0.396E-03 0.8426086337 0.0249043587 12399.8147
40 -154.3389474239 0.358E-03 0.8415390661 0.0249239804 12550.6807
41 -154.3389306246 0.350E-03 0.8414886352 0.0249199959 12721.4873
42 -154.3388695109 0.347E-03 0.8411940784 0.0249072815 13762.3087
47 -154.3388141156 0.301E-03 0.8412103269 0.0248840656 13867.8117
48 -154.3388358630 0.296E-03 0.8412979816 0.0248901801 14396.3578
52 -154.3387144231 0.292E-03 0.8406947336 0.0248640631 15641.1167
61 -154.3387054776 0.280E-03 0.8407444069 0.0248598640 15699.3727
62 -154.3387114646 0.275E-03 0.8408543070 0.0248603438 16070.7696
63 -154.3387526417 0.274E-03 0.8410693396 0.0248685930 16265.8381
67 -154.3387200770 0.266E-03 0.8410938611 0.0248585673 16442.7907
68 -154.3387066510 0.262E-03 0.8411210413 0.0248533273 16452.8217
69 -154.3386467885 0.265E-03 0.8408326385 0.0248408311 16612.9085
71 -154.3386234837 0.239E-03 0.8408913074 0.0248277504 17250.0649
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51590.775953 s ] [ CPU TIME: 3667811.352904 s ] <<<<< ..
* Number of generators 436179
.. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51590.777236 s ] [ CPU TIME: 3667811.445744 s ] <<<<< ..
* Number of selectors 436179
* Number of comb teeth 100
* pt2_n_tasks_max 44
* Number of tasks 764040
* Number of fragmented tasks 50053
* Number of threads for PT2 72
* Memory (Gb) 50.70201867569238
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2854350487 0.120E-02 0.7841152841 0.0225395346 1605.3305
4 -154.2872039515 0.210E-02 0.8005193575 0.0227566103 1796.5124
6 -154.2881682393 0.166E-02 0.8125414112 0.0227742806 1933.9896
11 -154.2881845390 0.106E-02 0.8124438902 0.0227912437 2045.7242
12 -154.2880967767 0.969E-03 0.8113348582 0.0227938802 2350.7717
17 -154.2882416094 0.658E-03 0.8124160387 0.0228208600 2404.3835
18 -154.2882741396 0.621E-03 0.8130003468 0.0228140730 2661.0115
19 -154.2883045927 0.588E-03 0.8129632612 0.0228235189 3443.9483
28 -154.2884855441 0.455E-03 0.8134823058 0.0228673360 3614.1948
29 -154.2883778015 0.452E-03 0.8128694818 0.0228477356 3663.4005
30 -154.2885109834 0.457E-03 0.8136801771 0.0228686603 3713.9055
31 -154.2883547600 0.469E-03 0.8126634778 0.0228405825 3780.2065
32 -154.2883235272 0.466E-03 0.8126285614 0.0228392857 3876.4745
33 -154.2882565757 0.457E-03 0.8119001376 0.0228340149 4209.5905
37 -154.2881260104 0.416E-03 0.8108824703 0.0228264056 4245.9267
38 -154.2880608651 0.410E-03 0.8103102390 0.0228189274 4403.1994
39 -154.2880077033 0.403E-03 0.8099816093 0.0228093677 4522.0486
40 -154.2881347736 0.369E-03 0.8106588656 0.0228350547 4762.1134
42 -154.2882171938 0.358E-03 0.8114417764 0.0228395046 4992.1765
43 -154.2881985365 0.350E-03 0.8115776496 0.0228312797 5021.5955
44 -154.2882443700 0.345E-03 0.8117981342 0.0228408306 5091.9165
47 -154.2882085821 0.327E-03 0.8113796460 0.0228418115 5118.0037
48 -154.2882286883 0.300E-03 0.8116535635 0.0228437567 5260.2805
51 -154.2882286474 0.296E-03 0.8120333649 0.0228355417 5326.0415
52 -154.2881843719 0.294E-03 0.8116565047 0.0228286507 5522.5325
53 -154.2881542292 0.290E-03 0.8111787573 0.0228292114 5702.9155
55 -154.2882308250 0.290E-03 0.8117268423 0.0228388908 5731.1995
56 -154.2882344173 0.285E-03 0.8117240163 0.0228394252 5751.9364
58 -154.2881966110 0.277E-03 0.8116157422 0.0228293325 5949.2126
61 -154.2882818597 0.270E-03 0.8122381989 0.0228438488 5984.9337
63 -154.2882885980 0.268E-03 0.8120559044 0.0228501837 6082.9375
64 -154.2882764468 0.264E-03 0.8122505256 0.0228438951 6113.4919
65 -154.2882118172 0.268E-03 0.8116168859 0.0228362472 6154.4985
67 -154.2882539178 0.262E-03 0.8119758119 0.0228424171 6168.1995
69 -154.2882339443 0.247E-03 0.8118150235 0.0228423780 6232.9123
70 -154.2882328573 0.244E-03 0.8117645913 0.0228419121 6235.8075
71 -154.2882535574 0.241E-03 0.8119198216 0.0228445389 6457.1240
========== ================= =========== =============== =============== =================
n_d = 2973152
Using pt2-matching weight in selection
# PT2 weight 1.554301 0.6433759
# Total weight 3.231163 0.6433759
.. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58058.092943 s ] [ CPU TIME: 4131428.216860 s ] <<<<< ..
* Number of generators 2078897
.. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58058.110028 s ] [ CPU TIME: 4131429.427374 s ] <<<<< ..
* Number of selectors 2078897
* Number of comb teeth 100
* pt2_n_tasks_max 208
Using pt2-matching weight in selection
# PT2 weight 1.555526 0.6428695
# Total weight 3.233708 0.6428695
* Correlation ratio 0.8132014164722615
Summary at N_det = 2102336
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.20537542 -154.16261122
# Excit. (au) 0.00000000 0.04276420
# Excit. (eV) 0.00000000 1.16367373
# PT2 -0.13322221 0.00023392 -0.12562318 0.00023635
# rPT2 -0.12999532 0.00022826 -0.12281866 0.00023108
#
# E+PT2 -154.33859763 0.00023392 -154.28823439 0.00023635
# E+rPT2 -154.33537074 0.00022826 -154.28542987 0.00023108
# Excit. (au) 0.00000000 0.00033082 0.05036324 0.00033254
# Excit. (eV) 0.00000000 0.00900205 1.37045411 0.00904888
# ============ ============================= =============================
N_det = 2102336
N_states = 2
N_sop = 215569
* State 1
< S^2 > = 2.405270928272239E-010
E = -154.205375421229
Variance = 0.840786248855804
PT norm = 0.157553624433959
PT2 = -0.133222211558030
rPT2 = -0.129995318961724
E+PT2 = -154.338597632787 +/- 2.339243812151000E-004
E+rPT2 = -154.335370740190 +/- 2.282582926176314E-004
* State 2
< S^2 > = 3.868369087124923E-012
E = -154.162611216753
Variance = 0.812065965871974
PT norm = 0.151111293191146
PT2 = -0.125623175713681
rPT2 = -0.122818657970176
E+PT2 = -154.288234392467 +/- 2.363519879582760E-004
E+rPT2 = -154.285429874723 +/- 2.310754668054235E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.276420447538953E-002 1.16367373002982
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.036324031973866E-002 1.37045410848192
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.994086546693666E-002 1.35896069883101
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.456501021498
Vee = 148.887041057243
Vecp = 0.000000000000000E+000
T = 153.914264935982
State 2
---------
Vnn = 99.4498196070447
Ven = -556.637991478674
Vee = 149.085466311555
Vecp = 0.000000000000000E+000
T = 153.940094343322
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1702 -154.36168663
-0.2359 -154.36001231
-0.3006 -154.36032473
-0.3605 -154.36023585
-0.4113 -154.36114763
-0.4638 -154.36320778
-0.5594 -154.37380027
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1592 -154.30548153 0.05620511 1.52941941
-0.2141 -154.30662631 0.05338600 1.45270752
-0.2841 -154.30822651 0.05209822 1.41766539
-0.3545 -154.30899276 0.05124309 1.39439608
-0.4190 -154.30983455 0.05131308 1.39630063
-0.4734 -154.31065568 0.05255211 1.43001626
-0.5490 -154.31553704 0.05826323 1.58542396
=========== =================== =================== ===================
* Number of unique beta determinants 616293
* Number of unique alpha determinants 616293
.. >>>>> [ RES MEM : 34.068844 GB ] [ VIRT MEM : 39.403347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60767.139016 s ] [ CPU TIME: 4315594.297600 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5075544
* Number of threads for diagonalization 72
* Memory(Gb) 9.543770782649517
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2053754592 0.000000 0.641E-02 -154.1624840885 0.000334 0.590E-02
2 -154.2342126369 0.000001 0.553E-03 -154.1900696225 0.000010 0.149E-03
3 -154.2348027102 0.000001 0.640E-04 -154.1902751329 0.000001 0.241E-04
4 -154.2350354157 0.000001 0.397E-04 -154.1903003184 0.000000 0.261E-05
5 -154.2350859146 0.000001 0.107E-05 -154.1903045532 0.000000 0.387E-06
6 -154.2350886796 0.000000 0.102E-06 -154.1903051895 0.000000 0.199E-07
7 -154.2350889006 0.000000 0.736E-08 -154.1903052334 0.000000 0.101E-08
8 -154.2350889183 0.000000 0.884E-09 -154.1903052356 0.000000 0.465E-10
9 -154.2350889202 0.000000 0.117E-09 -154.1903052357 0.000000 0.254E-11
10 -154.2350889205 0.000000 0.141E-10 -154.1903052357 0.000000 0.166E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 38.515236 GB ] [ VIRT MEM : 44.751251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87958.996061 s ] [ CPU TIME: 6165526.107338 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.599274 GB ] [ VIRT MEM : 38.927017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87959.572635 s ] [ CPU TIME: 6165532.640349 s ] <<<<< ..
* Energy of state 1 -154.2350889205177
* S^2 of state 1 0.8002553071623889E-10
* Energy of state 2 -154.1903052356662
* S^2 of state 2 0.9818471359122583E-11
* Saved determinants 5075544
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.555526 0.6428695
# Total weight 3.288428 0.6428695
.. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88091.136122 s ] [ CPU TIME: 6167123.153762 s ] <<<<< ..
* Number of generators 5013345
.. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88091.147277 s ] [ CPU TIME: 6167123.944476 s ] <<<<< ..
* Number of selectors 5013345
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2350889205177
* PT2 Energy denominator -154.1903052356662
.. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88097.532186 s ] [ CPU TIME: 6167338.847387 s ] <<<<< ..
* Number of generators 4194142
.. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88097.541115 s ] [ CPU TIME: 6167338.856241 s ] <<<<< ..
* Number of selectors 4194142
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7072104
* Number of fragmented tasks 114424
* Number of threads for PT2 72
* Memory (Gb) 122.4572101546079
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3453121483 0.393E-03 0.7265716688 0.0193338907 8887.7854
6 -154.3445809606 0.958E-03 0.7211429636 0.0191843112 10500.7323
8 -154.3451971985 0.106E-02 0.7242759567 0.0193240395 11741.1058
9 -154.3452647428 0.929E-03 0.7246912058 0.0193238902 12725.1901
12 -154.3453335887 0.684E-03 0.7247797377 0.0193427860 12939.7639
13 -154.3453685131 0.629E-03 0.7246652795 0.0193509648 13161.3772
14 -154.3452478467 0.594E-03 0.7241938777 0.0193361904 14490.6482
15 -154.3453868178 0.531E-03 0.7246774201 0.0193698599 14553.1683
18 -154.3456158316 0.474E-03 0.7271231524 0.0193888491 16515.6293
20 -154.3457034498 0.442E-03 0.7271061218 0.0194203633 16529.7052
21 -154.3457557448 0.424E-03 0.7279364226 0.0194184678 16657.6455
22 -154.3458440079 0.414E-03 0.7295754483 0.0194182984 19372.1357
25 -154.3458467522 0.539E-03 0.7306253344 0.0194064772 20210.1133
27 -154.3458657873 0.500E-03 0.7321879814 0.0193789863 20580.1085
30 -154.3459623202 0.481E-03 0.7320634410 0.0194149812 22295.1292
32 -154.3459623920 0.449E-03 0.7322876385 0.0194083331 23731.2581
37 -154.3461714026 0.429E-03 0.7339430932 0.0194425359 23967.4902
38 -154.3462203462 0.429E-03 0.7350834671 0.0194374280 24209.5692
39 -154.3461016765 0.435E-03 0.7341956007 0.0194208625 25695.8173
40 -154.3460971159 0.424E-03 0.7341932897 0.0194208446 26437.0554
42 -154.3460831714 0.407E-03 0.7337618883 0.0194240440 27700.8311
47 -154.3460524927 0.365E-03 0.7343513953 0.0194044027 28403.0812
48 -154.3460672255 0.330E-03 0.7348768113 0.0193918967 29944.4931
50 -154.3460800935 0.330E-03 0.7348659511 0.0193953896 31486.5180
58 -154.3459309162 0.305E-03 0.7342982399 0.0193701696 31989.4191
60 -154.3459717106 0.303E-03 0.7340868171 0.0193887095 32235.3143
61 -154.3459628957 0.298E-03 0.7341328235 0.0193878604 34057.2104
67 -154.3460555218 0.276E-03 0.7350179088 0.0193951651 34444.2174
73 -154.3460738473 0.259E-03 0.7351811880 0.0194012543 35160.2513
74 -154.3461300455 0.261E-03 0.7355573894 0.0194122065 35647.9283
75 -154.3461495342 0.259E-03 0.7356423227 0.0194164414 35986.4761
76 -154.3461057223 0.259E-03 0.7353980349 0.0194082787 36013.5202
77 -154.3460699866 0.258E-03 0.7351179427 0.0194023207 37080.2103
81 -154.3459105950 0.264E-03 0.7337027396 0.0193789266 38683.6741
85 -154.3458964386 0.265E-03 0.7337392691 0.0193751426 38733.7536
86 -154.3458809695 0.262E-03 0.7336173005 0.0193718827 41175.2621
89 -154.3458603890 0.263E-03 0.7334986882 0.0193666453 41421.7043
97 -154.3457509319 0.246E-03 0.7327677522 0.0193474070 42016.9566
100 -154.3457011246 0.246E-03 0.7322768091 0.0193427700 42331.3644
101 -154.3456640684 0.247E-03 0.7320860215 0.0193360330 42676.4586
103 -154.3457765035 0.233E-03 0.7326742473 0.0193583197 44880.1334
109 -154.3457586709 0.224E-03 0.7323498530 0.0193572430 44920.6132
111 -154.3457634671 0.223E-03 0.7323648378 0.0193579029 45225.1621
112 -154.3457589687 0.221E-03 0.7322180261 0.0193581430 45958.1092
113 -154.3457618706 0.219E-03 0.7322178894 0.0193591241 46007.8236
114 -154.3457713537 0.217E-03 0.7321449749 0.0193636695 47191.4354
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135322.871071 s ] [ CPU TIME: 9553153.239133 s ] <<<<< ..
* Number of generators 828875
.. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135322.873028 s ] [ CPU TIME: 9553153.241030 s ] <<<<< ..
* Number of selectors 828875
* Number of comb teeth 100
* pt2_n_tasks_max 83
* Number of tasks 1482261
* Number of fragmented tasks 60833
* Number of threads for PT2 70
* Memory (Gb) 118.9491441668943
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2936953896 0.293E-02 0.6995588558 0.0175797721 2530.7220
6 -154.2930254495 0.157E-02 0.6977484664 0.0174323528 2738.9984
7 -154.2927817812 0.134E-02 0.6956666993 0.0173870040 2765.4090
8 -154.2922334949 0.128E-02 0.6899400833 0.0173555855 3338.5301
10 -154.2930307834 0.118E-02 0.6944776653 0.0175334214 3344.8128
11 -154.2928049387 0.109E-02 0.6925902999 0.0174983827 3482.3220
12 -154.2925624380 0.102E-02 0.6914967703 0.0174439129 3629.1910
13 -154.2924332499 0.948E-03 0.6903918085 0.0174159641 3722.2451
14 -154.2922708058 0.892E-03 0.6895438203 0.0173876058 3985.1292
15 -154.2922955032 0.830E-03 0.6903195858 0.0173868175 4429.7619
19 -154.2920118315 0.723E-03 0.6870639263 0.0173605618 4821.8954
22 -154.2919484674 0.612E-03 0.6869737126 0.0173312416 5036.4266
23 -154.2917138142 0.631E-03 0.6853049073 0.0172971244 5076.2212
24 -154.2917926911 0.609E-03 0.6860690643 0.0173021636 5625.6032
27 -154.2914616517 0.576E-03 0.6825161791 0.0172703130 5989.7360
29 -154.2913502838 0.542E-03 0.6817251638 0.0172630343 6157.6030
30 -154.2914778263 0.539E-03 0.6824890882 0.0172893063 6415.3201
31 -154.2915021151 0.522E-03 0.6828918200 0.0172900340 6530.7049
32 -154.2915979845 0.514E-03 0.6841551510 0.0172952110 7950.2872
41 -154.2914527751 0.486E-03 0.6820523416 0.0172851624 8159.3073
42 -154.2915063994 0.457E-03 0.6824076685 0.0172991663 8254.6428
43 -154.2915597220 0.449E-03 0.6832630366 0.0172982944 9468.0800
51 -154.2914560090 0.424E-03 0.6819885753 0.0172963019 10901.2384
65 -154.2915657156 0.350E-03 0.6843521344 0.0172857721 11002.9773
69 -154.2917772184 0.382E-03 0.6858850656 0.0173174772 11899.8400
71 -154.2916963148 0.376E-03 0.6853537330 0.0173040953 12231.8476
80 -154.2917350941 0.333E-03 0.6853784816 0.0173215863 12306.5661
81 -154.2917577337 0.330E-03 0.6856745743 0.0173246121 12321.6584
82 -154.2917441298 0.326E-03 0.6856012064 0.0173210385 12653.1932
83 -154.2918383618 0.336E-03 0.6863625017 0.0173331522 12975.4473
86 -154.2918732843 0.328E-03 0.6865433266 0.0173385485 13238.9643
89 -154.2918601512 0.318E-03 0.6864208294 0.0173390661 13470.2132
92 -154.2917824834 0.295E-03 0.6860909662 0.0173204960 13843.9200
93 -154.2918200289 0.294E-03 0.6863685260 0.0173272487 15029.2035
111 -154.2919478412 0.254E-03 0.6869192663 0.0173528171 15176.1278
113 -154.2919484244 0.250E-03 0.6868425310 0.0173554822 15363.8512
114 -154.2919418823 0.248E-03 0.6868140487 0.0173539822 15722.1970
115 -154.2919513268 0.246E-03 0.6868236859 0.0173580627 15954.2693
120 -154.2920284118 0.242E-03 0.6873707229 0.0173690916 17292.6902
135 -154.2919577165 0.216E-03 0.6868888707 0.0173561428 17306.2688
136 -154.2919538605 0.214E-03 0.6868919891 0.0173550427 17527.5534
137 -154.2919411146 0.213E-03 0.6868544935 0.0173525206 17706.0382
138 -154.2919286752 0.212E-03 0.6866949448 0.0173524992 18279.4040
143 -154.2919091655 0.208E-03 0.6865722650 0.0173485917 18304.3980
147 -154.2917862922 0.193E-03 0.6854566964 0.0173357426 18311.7402
148 -154.2917696279 0.192E-03 0.6852979990 0.0173341572 18317.3708
149 -154.2917671892 0.191E-03 0.6852036255 0.0173353368 18523.7181
========== ================= =========== =============== =============== =================
n_d = 7177903
Using pt2-matching weight in selection
# PT2 weight 1.555526 0.6428695
# Total weight 3.288428 0.6428695
.. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153901.285766 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5013345
.. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153901.296737 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5013345
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.518830 0.6584015
# Total weight 3.210852 0.6584015
* Correlation ratio 0.8458228611213755
Summary at N_det = 5075544
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.23508892 -154.19030524
# Excit. (au) 0.00000000 0.04478368
# Excit. (eV) 0.00000000 1.21862661
# PT2 -0.11067357 0.00021713 -0.10145295 0.00018981
# rPT2 -0.10857180 0.00021301 -0.09972426 0.00018657
#
# E+PT2 -154.34576249 0.00021713 -154.29175818 0.00018981
# E+rPT2 -154.34366072 0.00021301 -154.29002949 0.00018657
# Excit. (au) 0.00000000 0.00030707 0.05400431 0.00028840
# Excit. (eV) 0.00000000 0.00835593 1.46953268 0.00784775
# ============ ============================= =============================
N_det = 5075544
N_states = 2
N_sop = 450290
* State 1
< S^2 > = 8.002553071623889E-011
E = -154.235088920518
Variance = 0.732178940435290
PT norm = 0.139134367360956
PT2 = -0.110673572779700
rPT2 = -0.108571799477070
E+PT2 = -154.345762493297 +/- 2.171346575470864E-004
E+rPT2 = -154.343660719995 +/- 2.130111092162056E-004
* State 2
< S^2 > = 9.818471359122583E-012
E = -154.190305235666
Variance = 0.685132599250169
PT norm = 0.131661400823412
PT2 = -0.101452948419610
rPT2 = -9.972425592057174E-002
E+PT2 = -154.291758184086 +/- 1.898071953494661E-004
E+rPT2 = -154.290029491587 +/- 1.865730037367495E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.478368485152373E-002 1.21862661155415
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.400430921161421E-002 1.46953267829708
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.363122840802248E-002 1.45938062857129
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.664329189502
Vee = 148.998905257707
Vecp = 0.000000000000000E+000
T = 153.980515404232
State 2
---------
Vnn = 99.4498196070447
Ven = -556.696352213844
Vee = 149.079051701063
Vecp = 0.000000000000000E+000
T = 153.977175670070
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1300 -154.38567333
-0.1702 -154.37061305
-0.2359 -154.36505288
-0.3006 -154.36378517
-0.3605 -154.36302224
-0.4113 -154.36330537
-0.4638 -154.36460458
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1228 -154.30989116 0.07578217 2.06213874
-0.1592 -154.30737384 0.06323921 1.72082734
-0.2141 -154.30726892 0.05778395 1.57238204
-0.2841 -154.30819439 0.05559078 1.51270276
-0.3545 -154.30877045 0.05425179 1.47626706
-0.4190 -154.30944524 0.05386014 1.46560953
-0.4734 -154.31012325 0.05448133 1.48251311
=========== =================== =================== ===================
* Number of unique beta determinants 1268434
* Number of unique alpha determinants 1268434
.. >>>>> [ RES MEM : 55.340130 GB ] [ VIRT MEM : 62.491653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164470.218217 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12253458
* Number of threads for diagonalization 72
* Memory(Gb) 22.03917716071010
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2350889221 0.000000 0.324E-02 -154.1903052366 0.000000 0.209E-02
2 -154.2496277298 0.000001 0.538E-03 -154.2003464601 0.000000 0.108E-03
3 -154.2501093282 0.000001 0.959E-04 -154.2004941977 0.000000 0.183E-04
4 -154.2503845214 0.000001 0.477E-04 -154.2005373228 0.000000 0.566E-05
5 -154.2504930950 0.000000 0.296E-05 -154.2005456400 0.000000 0.680E-06
6 -154.2505031065 0.000000 0.696E-06 -154.2005464346 0.000000 0.289E-07
7 -154.2505045858 0.000000 0.540E-07 -154.2005465012 0.000000 0.210E-08
8 -154.2505047250 0.000000 0.774E-08 -154.2005465059 0.000000 0.202E-09
9 -154.2505047398 0.000000 0.820E-09 -154.2005465064 0.000000 0.146E-10
10 -154.2505047421 0.000000 0.141E-09 -154.2005465064 0.000000 0.103E-11
11 -154.2505047424 -0.000000 0.128E-10 -154.2005465064 0.000000 0.704E-13
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 67.638493 GB ] [ VIRT MEM : 76.435154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281221.572499 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 55.222431 GB ] [ VIRT MEM : 62.374592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281223.152180 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2505047423600
* S^2 of state 1 -0.2319162051804901E-11
* Energy of state 2 -154.2005465063895
* S^2 of state 2 0.1288270091165461E-13
* Saved determinants 12253458
Using pt2-matching weight in selection
# PT2 weight 1.518830 0.6584015
# Total weight 3.282248 0.6584015
.. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281528.241771 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 12056353
.. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281528.268108 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 12056353
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2505047423600
* PT2 Energy denominator -154.2005465063895
.. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281540.983816 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10648963
.. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281541.006607 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10648963
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 13926754
* Number of fragmented tasks 133007
* Number of threads for PT2 28
* Memory (Gb) 113.0398652367666
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3499946376 0.309E-02 0.6744314435 0.0168052120 17744.3991
4 -154.3501228140 0.216E-02 0.6801483529 0.0167173308 20107.8725
5 -154.3503940010 0.166E-02 0.6810636118 0.0167766601 21655.6186
6 -154.3504218508 0.134E-02 0.6825259171 0.0167437094 23353.2772
7 -154.3504986694 0.112E-02 0.6838675147 0.0167432144 25432.0950
8 -154.3498445733 0.115E-02 0.6788144425 0.0166410957 27925.9694
9 -154.3497937636 0.999E-03 0.6777111370 0.0166578530 29843.1036
10 -154.3500732903 0.935E-03 0.6779803346 0.0167353606 31273.6374
11 -154.3503300861 0.884E-03 0.6798531943 0.0167794411 32819.0211
12 -154.3505817165 0.845E-03 0.6815293661 0.0168168520 33333.1707
13 -154.3503684700 0.797E-03 0.6797597737 0.0167898048 33949.7466
14 -154.3502723351 0.743E-03 0.6789722601 0.0167725343 35562.2987
15 -154.3501872911 0.696E-03 0.6788742420 0.0167410273 37840.3741
17 -154.3501945199 0.612E-03 0.6771676344 0.0167769424 38289.1513
18 -154.3501139458 0.601E-03 0.6769936546 0.0167599897 40289.7531
19 -154.3500152988 0.577E-03 0.6767858361 0.0167330554 41700.4789
20 -154.3498553829 0.571E-03 0.6754817675 0.0167081311 42904.2214
21 -154.3496532114 0.580E-03 0.6738287075 0.0166812873 44765.9991
23 -154.3495680907 0.534E-03 0.6739684768 0.0166563262 45891.3533
24 -154.3494335035 0.527E-03 0.6729799357 0.0166341022 47250.9021
25 -154.3493533056 0.512E-03 0.6725058428 0.0166230538 49178.5229
26 -154.3493848380 0.493E-03 0.6728130895 0.0166308563 49411.6187
27 -154.3495347307 0.497E-03 0.6750440849 0.0166418892 51762.8639
29 -154.3496287811 0.468E-03 0.6759201265 0.0166496254 54665.1131
31 -154.3495013118 0.447E-03 0.6751711557 0.0166242225 55630.6325
32 -154.3496413807 0.455E-03 0.6766921793 0.0166408836 57160.7845
33 -154.3495634244 0.442E-03 0.6760314366 0.0166283134 58370.8405
34 -154.3495283470 0.430E-03 0.6758055946 0.0166218000 59345.2368
35 -154.3495116526 0.418E-03 0.6763025281 0.0166105397 60555.3634
36 -154.3495702852 0.410E-03 0.6769888905 0.0166151048 61829.6223
37 -154.3495805098 0.399E-03 0.6768525107 0.0166192301 62792.6216
38 -154.3496908952 0.404E-03 0.6773849094 0.0166412955 64328.2968
40 -154.3497117826 0.377E-03 0.6774890703 0.0166501557 64823.2229
41 -154.3496491474 0.373E-03 0.6770843816 0.0166394673 66072.3618
42 -154.3496734989 0.364E-03 0.6771667896 0.0166434886 67929.7190
43 -154.3496753382 0.356E-03 0.6771400623 0.0166409003 69107.7536
44 -154.3496630018 0.348E-03 0.6771944790 0.0166395212 71243.4813
47 -154.3496002400 0.338E-03 0.6765474261 0.0166311462 74015.3231
49 -154.3496041436 0.326E-03 0.6764696416 0.0166329125 74478.4549
50 -154.3496478403 0.322E-03 0.6766794876 0.0166405642 75381.0272
51 -154.3496693037 0.316E-03 0.6770863724 0.0166412908 77453.7096
52 -154.3496962096 0.314E-03 0.6773258772 0.0166450613 78554.4052
54 -154.3497231143 0.303E-03 0.6776253096 0.0166449782 79187.3112
55 -154.3496824797 0.301E-03 0.6774654212 0.0166366246 79696.5933
56 -154.3496744640 0.295E-03 0.6772276179 0.0166388118 80413.9910
58 -154.3496130907 0.304E-03 0.6769252410 0.0166239387 82488.7308
61 -154.3496658139 0.301E-03 0.6777479578 0.0166259078 83175.9765
62 -154.3497691329 0.314E-03 0.6788093948 0.0166383047 84037.1263
63 -154.3498241193 0.314E-03 0.6797448900 0.0166396628 85277.3210
64 -154.3498437266 0.309E-03 0.6798436447 0.0166415426 85383.4521
65 -154.3498696246 0.306E-03 0.6801978818 0.0166431378 86764.5408
67 -154.3498603681 0.296E-03 0.6799237236 0.0166449582 87858.3431
69 -154.3499272836 0.285E-03 0.6803347781 0.0166555603 88061.0636
70 -154.3499361504 0.281E-03 0.6802118098 0.0166595178 88618.1224
71 -154.3499148369 0.278E-03 0.6801898841 0.0166556239 89572.6557
72 -154.3499201641 0.274E-03 0.6804373115 0.0166517195 90251.8179
73 -154.3498955410 0.271E-03 0.6801476763 0.0166489900 90305.3391
74 -154.3499141129 0.268E-03 0.6800411679 0.0166571963 91561.6031
75 -154.3499005227 0.265E-03 0.6798897760 0.0166569682 91966.5528
76 -154.3499215844 0.262E-03 0.6799307719 0.0166622481 93214.7875
77 -154.3499106198 0.259E-03 0.6797726347 0.0166626396 94379.0906
78 -154.3499457685 0.258E-03 0.6800463934 0.0166674522 95547.9815
79 -154.3499241146 0.256E-03 0.6799213648 0.0166636045 95991.7932
80 -154.3499492851 0.254E-03 0.6800569221 0.0166675368 96846.1925
81 -154.3499222257 0.252E-03 0.6797232300 0.0166649211 96971.0264
82 -154.3499548901 0.251E-03 0.6799135293 0.0166701379 98545.9511
84 -154.3500767252 0.261E-03 0.6807102989 0.0166912294 **********
85 -154.3500502980 0.259E-03 0.6804029441 0.0166895467 **********
86 -154.3500422447 0.256E-03 0.6805022634 0.0166862634 **********
87 -154.3500546058 0.254E-03 0.6804576001 0.0166898742 **********
89 -154.3500307620 0.245E-03 0.6803390746 0.0166794217 **********
91 -154.3500549395 0.244E-03 0.6803557603 0.0166852131 **********
92 -154.3500356070 0.242E-03 0.6801572231 0.0166834287 **********
93 -154.3500566528 0.240E-03 0.6803869937 0.0166844478 **********
94 -154.3500930159 0.240E-03 0.6806126712 0.0166902739 **********
95 -154.3500383012 0.244E-03 0.6802143160 0.0166816480 **********
96 -154.3499975684 0.245E-03 0.6798015492 0.0166770267 **********
97 -154.3500171990 0.243E-03 0.6800183271 0.0166789933 **********
98 -154.3500167671 0.240E-03 0.6798951251 0.0166809612 **********
100 -154.3500388903 0.238E-03 0.6798976216 0.0166865993 **********
103 -154.3500270195 0.234E-03 0.6800851015 0.0166822445 **********
104 -154.3500081278 0.232E-03 0.6799279758 0.0166794303 **********
105 -154.3500130956 0.230E-03 0.6798923802 0.0166810065 **********
109 -154.3500190862 0.223E-03 0.6799352404 0.0166820163 **********
110 -154.3500109224 0.221E-03 0.6797733825 0.0166823416 **********
111 -154.3500349300 0.220E-03 0.6799675814 0.0166856088 **********
113 -154.3500035429 0.217E-03 0.6796501112 0.0166828589 **********
114 -154.3500234862 0.216E-03 0.6797352535 0.0166871436 **********
115 -154.3500149364 0.214E-03 0.6797086521 0.0166845074 **********
118 -154.3499991109 0.213E-03 0.6798375919 0.0166787091 **********
119 -154.3500105786 0.212E-03 0.6798461823 0.0166810810 **********
120 -154.3500137462 0.210E-03 0.6799499637 0.0166807233 **********
121 -154.3500016989 0.208E-03 0.6799769979 0.0166763676 **********
122 -154.3499969047 0.207E-03 0.6799754717 0.0166751555 **********
123 -154.3499971488 0.205E-03 0.6799261356 0.0166752332 **********
124 -154.3500180551 0.204E-03 0.6800603465 0.0166789566 **********
125 -154.3500237171 0.203E-03 0.6800794207 0.0166796342 **********
126 -154.3500918617 0.213E-03 0.6805781851 0.0166900884 **********
128 -154.3501354329 0.212E-03 0.6808128031 0.0166985998 **********
131 -154.3501453236 0.202E-03 0.6807194519 0.0167030587 **********
134 -154.3502020566 0.202E-03 0.6810871786 0.0167124859 **********
137 -154.3502255910 0.199E-03 0.6812943494 0.0167153604 **********
138 -154.3502135540 0.198E-03 0.6812142340 0.0167129020 **********
141 -154.3502574055 0.197E-03 0.6814864327 0.0167197721 **********
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416171.315642 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 1435831
.. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416171.319115 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 1435831
* Number of comb teeth 100
* pt2_n_tasks_max 144
* Number of tasks 2445917
* Number of fragmented tasks 64958
* Number of threads for PT2 28
* Memory (Gb) 112.5808253488317
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2936587963 0.195E-03 0.6467925819 0.0153319779 3944.4046
4 -154.2934550305 0.259E-03 0.6432506599 0.0153981629 5581.9228
7 -154.2952498274 0.121E-02 0.6533366846 0.0157151967 6161.1607
8 -154.2946067213 0.124E-02 0.6492045642 0.0155876339 6172.7153
9 -154.2950988183 0.120E-02 0.6536475712 0.0156597548 7220.1157
10 -154.2949613874 0.102E-02 0.6527055908 0.0156482444 8181.9562
12 -154.2950580649 0.838E-03 0.6512396335 0.0157178344 9402.9060
16 -154.2945849845 0.766E-03 0.6474328557 0.0156467184 9592.4879
17 -154.2945176479 0.722E-03 0.6462877610 0.0156441187 9841.2207
18 -154.2946156866 0.687E-03 0.6475674522 0.0156454984 10522.9299
19 -154.2944987312 0.660E-03 0.6460145686 0.0156425994 10946.5268
20 -154.2944770615 0.626E-03 0.6464277452 0.0156225449 10998.3465
21 -154.2945215872 0.597E-03 0.6470684709 0.0156238212 11412.1739
22 -154.2945323846 0.569E-03 0.6470709309 0.0156242957 11723.7256
23 -154.2944861748 0.559E-03 0.6462217963 0.0156297242 12767.7099
25 -154.2947770342 0.552E-03 0.6483369422 0.0156766103 12780.8140
26 -154.2947286394 0.533E-03 0.6475537439 0.0156736973 13105.0005
27 -154.2945429602 0.546E-03 0.6464621122 0.0156362316 13360.6814
28 -154.2944540857 0.533E-03 0.6456496437 0.0156233504 13784.1167
29 -154.2944317502 0.515E-03 0.6459963416 0.0156091916 14256.0307
30 -154.2944621627 0.498E-03 0.6463974493 0.0156083401 14739.6302
31 -154.2944556515 0.482E-03 0.6467970637 0.0155995318 15304.5478
32 -154.2944071320 0.469E-03 0.6463130889 0.0155910942 15442.9898
33 -154.2943459526 0.458E-03 0.6459164423 0.0155822110 15700.7631
34 -154.2942131901 0.451E-03 0.6448359457 0.0155590250 16029.5348
35 -154.2942546991 0.439E-03 0.6452821998 0.0155638211 17272.2561
37 -154.2941381565 0.426E-03 0.6446904281 0.0155493763 18419.0399
41 -154.2941165649 0.418E-03 0.6440851986 0.0155552979 18623.4743
42 -154.2941406185 0.396E-03 0.6445965262 0.0155479282 18895.5397
43 -154.2940888615 0.390E-03 0.6444297367 0.0155357939 19033.3669
44 -154.2940482685 0.384E-03 0.6442470592 0.0155262277 19200.9400
45 -154.2941009480 0.379E-03 0.6444534502 0.0155344829 19498.5288
46 -154.2940509244 0.374E-03 0.6443368403 0.0155225482 19762.4175
47 -154.2940025641 0.369E-03 0.6440328551 0.0155144014 20370.1758
48 -154.2941805028 0.403E-03 0.6453701629 0.0155384341 21173.1369
50 -154.2942959341 0.449E-03 0.6464735437 0.0155434992 21610.5391
51 -154.2943634651 0.445E-03 0.6469629430 0.0155539454 22710.5506
53 -154.2943776069 0.438E-03 0.6471600442 0.0155510206 23233.1211
58 -154.2943287972 0.405E-03 0.6464500207 0.0155508473 23385.7324
60 -154.2944379358 0.377E-03 0.6473480420 0.0155706192 23630.8799
61 -154.2943931290 0.374E-03 0.6469664738 0.0155647390 23919.0220
62 -154.2944291553 0.369E-03 0.6473865454 0.0155677501 25180.2781
68 -154.2943498038 0.344E-03 0.6469831821 0.0155517479 25442.0882
69 -154.2943892216 0.342E-03 0.6473816000 0.0155546467 26583.5452
74 -154.2942492594 0.313E-03 0.6468576204 0.0155212826 27316.2111
77 -154.2942841970 0.303E-03 0.6471943674 0.0155241249 28855.9026
83 -154.2941915955 0.291E-03 0.6464053465 0.0155134984 28924.1396
84 -154.2942116623 0.289E-03 0.6465478921 0.0155161635 29197.2543
85 -154.2942091522 0.279E-03 0.6462988766 0.0155209440 29589.2037
86 -154.2942205143 0.276E-03 0.6463070521 0.0155237340 30294.3616
89 -154.2942252857 0.267E-03 0.6462704135 0.0155260023 31105.1049
91 -154.2942476709 0.266E-03 0.6464238741 0.0155289500 31642.6640
95 -154.2941905890 0.262E-03 0.6458501109 0.0155220684 31811.9148
96 -154.2941614255 0.261E-03 0.6454954248 0.0155201895 32174.0900
97 -154.2941687023 0.259E-03 0.6455766353 0.0155200572 32480.6674
100 -154.2941920648 0.252E-03 0.6456771416 0.0155243962 32652.3596
101 -154.2941716436 0.251E-03 0.6455310720 0.0155216702 32796.2244
102 -154.2942261048 0.254E-03 0.6460823760 0.0155272534 32862.3040
103 -154.2941455980 0.241E-03 0.6456172951 0.0155114245 33436.3250
105 -154.2942356898 0.246E-03 0.6465152433 0.0155227848 33939.0362
107 -154.2942438607 0.247E-03 0.6467666434 0.0155215516 34016.3506
108 -154.2942252267 0.245E-03 0.6465207524 0.0155205485 34262.9325
109 -154.2942472363 0.244E-03 0.6467199975 0.0155221930 34354.0657
110 -154.2942346186 0.242E-03 0.6465434862 0.0155215119 35678.8005
114 -154.2942039708 0.237E-03 0.6459467306 0.0155242098 36910.3857
120 -154.2941842837 0.227E-03 0.6459887250 0.0155168906 38094.4927
124 -154.2941579945 0.218E-03 0.6458202421 0.0155138818 38679.1040
127 -154.2941396468 0.215E-03 0.6456300632 0.0155112922 40176.7944
132 -154.2941570317 0.215E-03 0.6461889649 0.0155054732 40287.4112
136 -154.2941720113 0.211E-03 0.6463269618 0.0155083343 40402.6768
137 -154.2941532310 0.211E-03 0.6461691130 0.0155054794 40573.5155
138 -154.2941373315 0.210E-03 0.6460239025 0.0155036029 40813.1541
139 -154.2941609635 0.210E-03 0.6461952322 0.0155067736 41112.5272
140 -154.2941762485 0.205E-03 0.6463587847 0.0155076353 41116.6640
141 -154.2941928164 0.204E-03 0.6465045427 0.0155095910 41343.3808
142 -154.2941891607 0.203E-03 0.6464498597 0.0155092764 41700.6547
143 -154.2941814895 0.202E-03 0.6464888223 0.0155067716 42022.2103
144 -154.2941809663 0.200E-03 0.6464902311 0.0155064908 42107.1009
145 -154.2941908077 0.199E-03 0.6466777019 0.0155057872 42273.4607
146 -154.2941859116 0.198E-03 0.6466712392 0.0155056557 42443.9413
147 -154.2941636391 0.198E-03 0.6465271527 0.0155015793 42961.4635
149 -154.2941346074 0.197E-03 0.6461552355 0.0154998902 43296.9695
151 -154.2941219552 0.194E-03 0.6459272505 0.0155001144 43487.8135
152 -154.2940950797 0.195E-03 0.6457774669 0.0154951118 43876.7704
153 -154.2940946827 0.194E-03 0.6458102790 0.0154950747 44202.2741
154 -154.2940525911 0.197E-03 0.6454406706 0.0154901445 44228.9532
155 -154.2940306711 0.197E-03 0.6452822794 0.0154862966 44768.4989
156 -154.2940348654 0.196E-03 0.6453522889 0.0154859918 45417.4976
160 -154.2940698168 0.194E-03 0.6457873554 0.0154886461 45753.2895
161 -154.2940565646 0.194E-03 0.6456765099 0.0154866709 45776.5430
162 -154.2940505419 0.195E-03 0.6456225946 0.0154855548 45824.6796
163 -154.2940646006 0.195E-03 0.6457167388 0.0154873828 46895.4129
168 -154.2940351390 0.191E-03 0.6454447218 0.0154847458 48081.1747
170 -154.2940555859 0.191E-03 0.6455361038 0.0154898740 48436.9822
174 -154.2940766170 0.188E-03 0.6456439647 0.0154944115 48525.1016
175 -154.2941011482 0.189E-03 0.6458714187 0.0154977266 48682.9812
176 -154.2940975765 0.188E-03 0.6458641266 0.0154966065 48796.7675
177 -154.2941346848 0.190E-03 0.6462404632 0.0155002500 49331.8838
180 -154.2940916421 0.186E-03 0.6458645920 0.0154946443 49401.3836
181 -154.2940802548 0.186E-03 0.6457680948 0.0154937009 49701.5140
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.518830 0.6584015
# Total weight 3.282248 0.6584015
.. >>>>> [ RES MEM : 52.413883 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465886.275732 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 12056353
.. >>>>> [ RES MEM : 52.414135 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465886.301803 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 12056353
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.506425 0.6638232
# Total weight 3.255441 0.6638232
Summary at N_det = 12253458
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.25050474 -154.20054651
# Excit. (au) 0.00000000 0.04995824
# Excit. (eV) 0.00000000 1.35943337
# PT2 -0.09975266 0.00019726 -0.09353375 0.00018552
# rPT2 -0.09811225 0.00019401 -0.09210668 0.00018269
#
# E+PT2 -154.35025741 0.00019726 -154.29408025 0.00018552
# E+rPT2 -154.34861699 0.00019401 -154.29265318 0.00018269
# Excit. (au) 0.00000000 0.00027897 0.05617715 0.00027079
# Excit. (eV) 0.00000000 0.00759104 1.52865873 0.00736860
# ============ ============================= =============================
N_det = 12253458
N_states = 2
N_sop = 837977
* State 1
< S^2 > = -2.319162051804901E-012
E = -154.250504742360
Variance = 0.681486432689822
PT norm = 0.129304957857271
PT2 = -9.975266309852361E-002
rPT2 = -9.811224865814382E-002
E+PT2 = -154.350257405458 +/- 1.972584601603994E-004
E+rPT2 = -154.348616991018 +/- 1.940145805838251E-004
* State 2
< S^2 > = 1.288270091165461E-014
E = -154.200546506390
Variance = 0.645768094818410
PT norm = 0.124473695512594
PT2 = -9.353374844459916E-002
rPT2 = -9.210667517095002E-002
E+PT2 = -154.294080254834 +/- 1.855175592040240E-004
E+rPT2 = -154.292653181560 +/- 1.826870605344502E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.995823597045046E-002 1.35943337449199
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.617715062437489E-002 1.52865872781837
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.596380945763713E-002 1.52285341671035
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.832972551085
Vee = 149.103424421446
Vecp = 0.000000000000000E+000
T = 154.029223780234
State 2
---------
Vnn = 99.4498196070447
Ven = -556.721614525422
Vee = 149.077117509158
Vecp = 0.000000000000000E+000
T = 153.994130902830
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1086 -154.39510760
-0.1300 -154.38870135
-0.1702 -154.37542086
-0.2359 -154.36879027
-0.3006 -154.36674835
-0.3605 -154.36559179
-0.4113 -154.36549764
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0997 -154.32437708 0.07073052 1.92467625
-0.1228 -154.31315872 0.07554263 2.05562043
-0.1592 -154.30945008 0.06597077 1.79515688
-0.2141 -154.30851301 0.06027726 1.64022832
-0.2841 -154.30889035 0.05785799 1.57439683
-0.3545 -154.30921856 0.05637322 1.53399415
-0.4190 -154.30970977 0.05578788 1.51806602
=========== =================== =================== ===================
Wall time: 129:27:57
Reference in New Issue View Git Blame Copy Permalink